LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.12579 4.12579 4.12579 Created orthogonal box = (0 0 0) to (5.05304 2.91738 138.158) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.73739 5.83475 7.14608 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.6908 ghost atom cutoff = 12.6908 binsize = 6.3454, bins = 1 1 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.451 | 4.451 | 4.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -20.365144 -20.365144 1441.2642 -113.75843 -113.75843 4551.3095 -20.365144 0 100 -20.678647 -20.678647 -56.502693 -42.706297 -42.550418 -84.251363 -20.678647 0 200 -20.681095 -20.681095 -4.6039681 6.5448838 -18.35753 -1.9992581 -20.681095 0 300 -20.681727 -20.681727 -4.6533204 2.7425136 -1.9244246 -14.77805 -20.681727 0 400 -20.681813 -20.681813 -2.4562087 -14.592644 4.6595287 2.5644889 -20.681813 0 500 -20.681867 -20.681867 -1.5531488 -3.7020465 -1.7587662 0.80136623 -20.681867 0 600 -20.719817 -20.719817 66.353466 99.522959 239.07427 -139.53683 -20.719817 0 700 -20.741386 -20.741386 -24.93159 -50.58085 -13.805413 -10.408508 -20.741386 0 800 -20.747019 -20.747019 2.0557848 4.9807104 -4.7594132 5.9460571 -20.747019 0 900 -20.7532 -20.7532 9.4679783 26.836931 -16.35824 17.925244 -20.7532 0 1000 -20.754917 -20.754917 -0.16000737 2.1152052 3.235874 -5.8311013 -20.754917 0 1100 -20.755436 -20.755436 -24.836139 -24.911508 2.7659309 -52.362839 -20.755436 0 1200 -20.756001 -20.756001 -1.4364702 -1.5393616 -0.90960479 -1.8604441 -20.756001 0 1300 -20.756313 -20.756313 -12.703227 -20.069059 -2.4966331 -15.543989 -20.756313 0 1400 -20.756394 -20.756394 0.39143977 2.5539508 0.42199293 -1.8016244 -20.756394 0 1500 -20.756463 -20.756463 -0.51441219 11.575362 -8.7884435 -4.3301549 -20.756463 0 1600 -20.756546 -20.756546 0.092443307 0.56909824 -0.50541122 0.2136429 -20.756546 0 1700 -20.756598 -20.756598 0.75696747 1.7912505 1.8267904 -1.3471384 -20.756598 0 1800 -20.756602 -20.756602 -0.23683033 -0.14338023 -0.46685828 -0.10025248 -20.756602 0 1900 -20.756605 -20.756605 -0.1453007 -0.29253908 -0.1794715 0.036108473 -20.756605 0 2000 -20.756606 -20.756606 0.18076684 0.3142371 0.12466042 0.10340301 -20.756606 0 2100 -20.756606 -20.756606 -0.0074216227 0.17877669 -0.27501373 0.073972166 -20.756606 0 2200 -20.756606 -20.756606 0.20538088 0.27079611 -0.0025249848 0.34787153 -20.756606 0 2300 -20.756606 -20.756606 -0.0035121145 -0.0050818084 -0.0014416251 -0.0040129099 -20.756606 0 2400 -20.756606 -20.756606 -0.00051068891 -0.00060836547 0.00017365224 -0.0010973535 -20.756606 0 2465 -20.756606 -20.756606 2.8378349e-06 1.1159069e-05 -7.8170856e-06 5.1715217e-06 -20.756606 0 Loop time of 5.53446 on 1 procs for 2465 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.3651436665 -20.7566061535 -20.7566061535 Force two-norm initial, final = 6.27727 3.08877e-07 Force max component initial, final = 5.78557 4.79118e-08 Final line search alpha, max atom move = 0.5 2.39559e-08 Iterations, force evaluations = 2465 4925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6919 | 3.6919 | 3.6919 | 0.0 | 66.71 Neigh | 1.1618 | 1.1618 | 1.1618 | 0.0 | 20.99 Comm | 0.25634 | 0.25634 | 0.25634 | 0.0 | 4.63 Output | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4239 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7750 ave 7750 max 7750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55234 ave 55234 max 55234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55234 Ave neighs/atom = 476.155 Neighbor list builds = 768 Dangerous builds = 455 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2465 -20.753306 -20.753306 16.566245 -388.83166 399.60433 38.926068 -20.753306 0 2500 -20.755716 -20.755716 7.7596652 13.914788 -12.456412 21.82062 -20.755716 0 2600 -20.755883 -20.755883 0.93948767 -0.79347581 5.1653694 -1.5534306 -20.755883 0 2700 -20.755927 -20.755927 -0.071791646 -2.9333167 -0.24932977 2.9672715 -20.755927 0 2800 -20.75594 -20.75594 -3.1751783 -3.4627956 -1.7720529 -4.2906863 -20.75594 0 2900 -20.755955 -20.755955 -0.52910314 0.8904962 -0.93864075 -1.5391649 -20.755955 0 3000 -20.755956 -20.755956 -0.30979103 -0.12719862 -0.36029439 -0.44188007 -20.755956 0 3100 -20.755957 -20.755957 -0.063676125 0.058050217 0.012189234 -0.26126783 -20.755957 0 3200 -20.755957 -20.755957 -0.0044934486 0.012339209 -0.0098908244 -0.01592873 -20.755957 0 3300 -20.755957 -20.755957 -0.0062930148 -9.119794e-06 -0.010320965 -0.0085489592 -20.755957 0 3400 -20.755958 -20.755958 0.017280105 0.043291354 0.0084536761 9.5286472e-05 -20.755958 0 3500 -20.755958 -20.755958 0.010087148 0.0013231764 0.012569652 0.016368617 -20.755958 0 3600 -20.755958 -20.755958 -0.0029206701 -0.0023102686 0.0058895836 -0.012341325 -20.755958 0 3700 -20.755958 -20.755958 0.0097134653 0.01289472 0.016517555 -0.0002718787 -20.755958 0 3800 -20.755958 -20.755958 0.00019895154 -0.00016552919 0.00038952795 0.00037285586 -20.755958 0 3882 -20.755958 -20.755958 0.00035641561 0.00052460403 -0.00012637083 0.00067101363 -20.755958 0 Loop time of 2.21346 on 1 procs for 1417 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 = -20.7533059166 -20.7559575221 -20.7559575221 Force two-norm initial, final = 0.711116 1.16239e-06 Force max component initial, final = 0.508042 8.53064e-07 Final line search alpha, max atom move = 1 8.53064e-07 Iterations, force evaluations = 1417 2831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8338 | 1.8338 | 1.8338 | 0.0 | 82.85 Neigh | 0.071146 | 0.071146 | 0.071146 | 0.0 | 3.21 Comm | 0.093535 | 0.093535 | 0.093535 | 0.0 | 4.23 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2146 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54358 ave 54358 max 54358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54358 Ave neighs/atom = 468.603 Neighbor list builds = 71 Dangerous builds = 39 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3882 -20.755958 -20.755958 0.00035641561 0.00052460403 -0.00012637083 0.00067101363 -20.755958 0 3894 -20.755958 -20.755958 -7.8446975e-07 4.0325449e-09 -1.5990837e-06 -7.5835814e-07 -20.755958 0 Loop time of 0.0188589 on 1 procs for 12 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7559575221 -20.7559575221 -20.7559575221 Force two-norm initial, final = 1.15e-06 6.99026e-08 Force max component initial, final = 8.53141e-07 1.78562e-08 Final line search alpha, max atom move = 0.5 8.92812e-09 Iterations, force evaluations = 12 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016285 | 0.016285 | 0.016285 | 0.0 | 86.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.07 Other | | 0.001892 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54358 ave 54358 max 54358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54358 Ave neighs/atom = 468.603 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 : 3894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3894 -20.753673 -20.753673 8.8258167 -44.920473 48.06484 23.333083 -20.753673 0 3900 -20.753718 -20.753718 3.6105968 3.0867116 3.3346827 4.4103962 -20.753718 0 4000 -20.753731 -20.753731 0.45681472 0.49067173 0.25408989 0.62568253 -20.753731 0 4100 -20.753731 -20.753731 0.13822122 0.08310409 0.1845036 0.14705598 -20.753731 0 4200 -20.753731 -20.753731 0.0875201 0.25287895 -0.023642144 0.033323493 -20.753731 0 4300 -20.753731 -20.753731 0.018622904 -0.073717445 0.13773235 -0.008146197 -20.753731 0 4400 -20.753731 -20.753731 0.0010413215 -0.00072547865 0.0038132452 3.6197925e-05 -20.753731 0 4500 -20.753731 -20.753731 2.6020305e-06 -1.3659341e-05 -6.4351194e-07 2.2108944e-05 -20.753731 0 4600 -20.753731 -20.753731 -5.1379029e-06 -4.9908937e-06 -5.3393593e-06 -5.0834555e-06 -20.753731 0 4663 -20.753731 -20.753731 3.5821452e-07 4.8122254e-07 4.6833061e-07 1.250904e-07 -20.753731 0 Loop time of 1.41599 on 1 procs for 769 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7536728489 -20.7537313708 -20.7537313708 Force two-norm initial, final = 0.0893077 8.71053e-10 Force max component initial, final = 0.0611106 6.12046e-10 Final line search alpha, max atom move = 1 6.12046e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2336 | 1.2336 | 1.2336 | 0.0 | 87.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04859 | 0.04859 | 0.04859 | 0.0 | 3.43 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.02 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.06 Other | | 0.1327 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54269 ave 54269 max 54269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54269 Ave neighs/atom = 467.836 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 : 4663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4663 -20.748065 -20.748065 22.53607 -39.344808 48.410614 58.542404 -20.748065 0 4700 -20.748266 -20.748266 -2.2785861 3.0184995 -3.4099192 -6.4443387 -20.748266 0 4800 -20.748279 -20.748279 1.5518098 0.70682389 1.4229372 2.5256684 -20.748279 0 4900 -20.748282 -20.748282 -0.11494594 -0.93110288 0.41966153 0.16660354 -20.748282 0 5000 -20.748283 -20.748283 -0.27251042 0.042792422 -0.065148901 -0.79517478 -20.748283 0 5100 -20.748283 -20.748283 -0.050539535 0.00027203188 0.013280304 -0.16517094 -20.748283 0 5200 -20.748283 -20.748283 -0.0016897933 -0.0020242943 -0.00228301 -0.00076207566 -20.748283 0 5300 -20.748283 -20.748283 0.00014558447 -0.00076179474 3.9159674e-05 0.0011593885 -20.748283 0 5369 -20.748283 -20.748283 -5.4783318e-07 -1.6954213e-06 2.1079595e-06 -2.0560378e-06 -20.748283 0 Loop time of 1.67003 on 1 procs for 706 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7480646249 -20.748282985 -20.748282985 Force two-norm initial, final = 0.110986 9.67277e-08 Force max component initial, final = 0.0744369 1.60109e-08 Final line search alpha, max atom move = 0.5 8.00547e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4536 | 1.4536 | 1.4536 | 0.0 | 87.04 Neigh | 0.017509 | 0.017509 | 0.017509 | 0.0 | 1.05 Comm | 0.052361 | 0.052361 | 0.052361 | 0.0 | 3.14 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.05 Other | | 0.1456 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54333 ave 54333 max 54333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54333 Ave neighs/atom = 468.388 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 : 5369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5369 -20.741081 -20.741081 29.669137 -32.55681 45.150238 76.413982 -20.741081 0 5400 -20.741385 -20.741385 -0.045035836 -2.7864413 6.0760647 -3.4247309 -20.741385 0 5500 -20.74142 -20.74142 0.18636699 0.19307317 0.10548141 0.2605464 -20.74142 0 5600 -20.741421 -20.741421 0.028456411 0.085946895 0.052527295 -0.053104957 -20.741421 0 5700 -20.741421 -20.741421 0.0010644914 0.0011468239 0.0008976101 0.0011490402 -20.741421 0 5800 -20.741421 -20.741421 -4.6913868e-05 -5.4630185e-05 5.8066606e-05 -0.00014417802 -20.741421 0 5900 -20.741421 -20.741421 -1.1266912e-06 -2.0628524e-06 -5.2622067e-07 -7.910007e-07 -20.741421 0 6000 -20.741421 -20.741421 1.3641004e-08 -2.3228382e-08 1.6539766e-09 6.2497419e-08 -20.741421 0 6019 -20.741421 -20.741421 1.4950901e-08 4.8587419e-09 2.0860069e-09 3.7907953e-08 -20.741421 0 Loop time of 0.993131 on 1 procs for 650 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 = -20.7410814562 -20.7414208597 -20.7414208597 Force two-norm initial, final = 0.123425 5.31603e-11 Force max component initial, final = 0.0971768 4.82056e-11 Final line search alpha, max atom move = 1 4.82056e-11 Iterations, force evaluations = 650 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83139 | 0.83139 | 0.83139 | 0.0 | 83.71 Neigh | 0.022209 | 0.022209 | 0.022209 | 0.0 | 2.24 Comm | 0.035527 | 0.035527 | 0.035527 | 0.0 | 3.58 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.07 Other | | 0.1031 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54351 ave 54351 max 54351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54351 Ave neighs/atom = 468.543 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 : 6019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6019 -20.734189 -20.734189 29.530465 -26.455165 38.877531 76.16903 -20.734189 0 6100 -20.734525 -20.734525 1.4560962 1.7335335 0.32128532 2.3134698 -20.734525 0 6200 -20.734527 -20.734527 -0.078874541 0.12708663 0.0019893972 -0.36569965 -20.734527 0 6300 -20.734528 -20.734528 -0.04880115 -0.15047237 0.13741715 -0.13334823 -20.734528 0 6400 -20.734528 -20.734528 0.028730886 0.0027861288 0.022259979 0.061146549 -20.734528 0 6500 -20.734528 -20.734528 -9.2473968e-06 0.0017433233 -8.1021337e-05 -0.0016900441 -20.734528 0 6600 -20.734528 -20.734528 1.9908103e-05 -0.00034500978 -0.00053070736 0.00093544145 -20.734528 0 6700 -20.734528 -20.734528 8.5797549e-06 0.00083630584 0.00019777199 -0.0010083386 -20.734528 0 6725 -20.734528 -20.734528 1.7673011e-06 -2.3247731e-06 6.7921183e-06 8.3455807e-07 -20.734528 0 Loop time of 1.61799 on 1 procs for 706 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7341889906 -20.7345275355 -20.7345275355 Force two-norm initial, final = 0.117283 9.2182e-08 Force max component initial, final = 0.0968868 2.47784e-08 Final line search alpha, max atom move = 0.5 1.23892e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3985 | 1.3985 | 1.3985 | 0.0 | 86.43 Neigh | 0.025603 | 0.025603 | 0.025603 | 0.0 | 1.58 Comm | 0.050045 | 0.050045 | 0.050045 | 0.0 | 3.09 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.05 Other | | 0.1429 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54383 ave 54383 max 54383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54383 Ave neighs/atom = 468.819 Neighbor list builds = 22 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 : 6725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6725 -20.728247 -20.728247 25.875524 -20.123865 30.21128 67.539157 -20.728247 0 6800 -20.728506 -20.728506 1.3252919 3.9186863 7.0914962 -7.0343069 -20.728506 0 6900 -20.728508 -20.728508 0.30093301 0.58840853 0.12276898 0.19162152 -20.728508 0 7000 -20.728508 -20.728508 0.01475362 -0.073108668 0.010953349 0.10641618 -20.728508 0 7100 -20.728508 -20.728508 0.0216778 0.046746017 -0.031121273 0.049408658 -20.728508 0 7200 -20.728508 -20.728508 -0.00085589157 -0.0025393114 -0.0015571441 0.0015287808 -20.728508 0 7300 -20.728508 -20.728508 0.00051550071 9.3195064e-05 0.0006917447 0.00076156237 -20.728508 0 7400 -20.728508 -20.728508 8.0683972e-05 0.00012711087 0.00024223013 -0.00012728909 -20.728508 0 7500 -20.728508 -20.728508 -5.1640588e-06 -1.8465421e-05 -1.0185972e-05 1.3159216e-05 -20.728508 0 7600 -20.728508 -20.728508 2.268164e-08 2.2015383e-07 -1.4844622e-07 -3.662695e-09 -20.728508 0 7700 -20.728508 -20.728508 -5.0548712e-09 2.3635704e-08 -3.3579487e-08 -5.2208307e-09 -20.728508 0 7711 -20.728508 -20.728508 -7.4589926e-09 2.8622636e-09 -2.2860602e-08 -2.3786395e-09 -20.728508 0 Loop time of 2.24338 on 1 procs for 986 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7282474654 -20.7285077721 -20.7285077721 Force two-norm initial, final = 0.100601 4.24403e-11 Force max component initial, final = 0.0859292 2.90895e-11 Final line search alpha, max atom move = 1 2.90895e-11 Iterations, force evaluations = 986 1969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9401 | 1.9401 | 1.9401 | 0.0 | 86.48 Neigh | 0.034269 | 0.034269 | 0.034269 | 0.0 | 1.53 Comm | 0.058243 | 0.058243 | 0.058243 | 0.0 | 2.60 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.05 Other | | 0.2094 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54385 ave 54385 max 54385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54385 Ave neighs/atom = 468.836 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 : 7711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7711 -20.723718 -20.723718 19.812599 -14.045157 21.924094 51.55886 -20.723718 0 7800 -20.723872 -20.723872 0.030866595 0.022891653 0.48885907 -0.41915094 -20.723872 0 7900 -20.723873 -20.723873 -0.28798706 -0.51212487 -0.14967692 -0.2021594 -20.723873 0 8000 -20.723873 -20.723873 -0.048474755 -0.052208667 -0.26497864 0.17176304 -20.723873 0 8100 -20.723873 -20.723873 0.025663478 0.1186908 -0.010610716 -0.031089647 -20.723873 0 8200 -20.723873 -20.723873 -0.00013150597 0.00026583418 -0.00090175682 0.00024140473 -20.723873 0 8300 -20.723873 -20.723873 3.0015904e-05 3.5589882e-05 1.5862399e-05 3.859543e-05 -20.723873 0 8350 -20.723873 -20.723873 -5.5387066e-07 -6.19305e-06 -2.713551e-07 4.8027931e-06 -20.723873 0 Loop time of 1.27766 on 1 procs for 639 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7237181471 -20.7238730378 -20.7238730378 Force two-norm initial, final = 0.0758842 1.3157e-08 Force max component initial, final = 0.0656108 7.88262e-09 Final line search alpha, max atom move = 1 7.88262e-09 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0896 | 1.0896 | 1.0896 | 0.0 | 85.28 Neigh | 0.011019 | 0.011019 | 0.011019 | 0.0 | 0.86 Comm | 0.03725 | 0.03725 | 0.03725 | 0.0 | 2.92 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.06 Other | | 0.1389 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54409 ave 54409 max 54409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54409 Ave neighs/atom = 469.043 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 : 8350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8350 -20.720849 -20.720849 12.419564 -8.4519206 13.11154 32.599074 -20.720849 0 8400 -20.720912 -20.720912 0.60581578 -0.27681893 0.48929577 1.6049705 -20.720912 0 8500 -20.720914 -20.720914 0.19692937 0.045941172 0.1801299 0.36471705 -20.720914 0 8600 -20.720914 -20.720914 0.018982225 0.014383009 0.029126363 0.013437302 -20.720914 0 8700 -20.720914 -20.720914 0.0039742856 0.011551049 -8.8022971e-05 0.00045983044 -20.720914 0 8800 -20.720914 -20.720914 0.00090050075 0.010133559 -0.0022017617 -0.0052302955 -20.720914 0 8898 -20.720914 -20.720914 -0.0022688856 -0.0036912481 -0.0014801128 -0.001635296 -20.720914 0 Loop time of 0.858766 on 1 procs for 548 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7208492576 -20.7209136316 -20.7209136316 Force two-norm initial, final = 0.0475604 6.62446e-06 Force max component initial, final = 0.0414902 4.69863e-06 Final line search alpha, max atom move = 1 4.69863e-06 Iterations, force evaluations = 548 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72684 | 0.72684 | 0.72684 | 0.0 | 84.64 Neigh | 0.0087359 | 0.0087359 | 0.0087359 | 0.0 | 1.02 Comm | 0.030678 | 0.030678 | 0.030678 | 0.0 | 3.57 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.07 Other | | 0.09177 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54359 ave 54359 max 54359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54359 Ave neighs/atom = 468.612 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 : 8898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8898 -20.719755 -20.719755 4.5335329 -3.8065592 4.8849348 12.522223 -20.719755 0 8900 -20.719756 -20.719756 0.35872287 2.566897 0.7391227 -2.2298511 -20.719756 0 9000 -20.719767 -20.719767 -0.24017944 0.11630333 -0.33957629 -0.49726536 -20.719767 0 9100 -20.719767 -20.719767 -0.028898431 -0.027831 -0.040097465 -0.018766828 -20.719767 0 9200 -20.719767 -20.719767 -0.0030968613 -0.012562072 0.0091723659 -0.0059008775 -20.719767 0 9300 -20.719767 -20.719767 -2.3178587e-05 3.435192e-05 -0.00017123103 6.734335e-05 -20.719767 0 9400 -20.719767 -20.719767 -4.2956223e-06 -2.3089479e-06 -8.5042983e-06 -2.0736207e-06 -20.719767 0 9500 -20.719767 -20.719767 -2.2854381e-08 1.3115355e-08 -3.4660477e-08 -4.7018021e-08 -20.719767 0 9600 -20.719767 -20.719767 -1.5581921e-09 -9.2779763e-10 -2.5979313e-09 -1.1488473e-09 -20.719767 0 9602 -20.719767 -20.719767 -2.2102499e-10 -3.6487948e-09 1.3014162e-09 1.6843036e-09 -20.719767 0 Loop time of 1.31835 on 1 procs for 704 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7197550833 -20.719766602 -20.719766602 Force two-norm initial, final = 0.0184993 5.65945e-12 Force max component initial, final = 0.0159392 4.64469e-12 Final line search alpha, max atom move = 1 4.64469e-12 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1445 | 1.1445 | 1.1445 | 0.0 | 86.82 Neigh | 0.0070641 | 0.0070641 | 0.0070641 | 0.0 | 0.54 Comm | 0.040601 | 0.040601 | 0.040601 | 0.0 | 3.08 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.06 Other | | 0.1251 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54376 ave 54376 max 54376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54376 Ave neighs/atom = 468.759 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 : 9602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9602 -20.720463 -20.720463 -2.9850836 1.3546567 -2.9184556 -7.3914519 -20.720463 0 9700 -20.720468 -20.720468 0.22653748 0.22393206 0.31550822 0.14017217 -20.720468 0 9800 -20.720468 -20.720468 0.07879557 0.048452806 0.019653845 0.16828006 -20.720468 0 9900 -20.720468 -20.720468 0.015567503 0.022308925 0.027550983 -0.0031573985 -20.720468 0 10000 -20.720468 -20.720468 0.002922541 0.0075705129 0.0019496497 -0.00075253974 -20.720468 0 10100 -20.720468 -20.720468 -5.212031e-05 -0.00047077437 -3.5303436e-05 0.00034971688 -20.720468 0 10200 -20.720468 -20.720468 -1.2476406e-05 3.1422874e-05 8.804358e-06 -7.765645e-05 -20.720468 0 10201 -20.720468 -20.720468 -4.2918771e-05 -5.6463059e-05 -8.4529564e-05 1.2236309e-05 -20.720468 0 Loop time of 1.07848 on 1 procs for 599 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7204632818 -20.7204682421 -20.7204682421 Force two-norm initial, final = 0.010773 1.50323e-07 Force max component initial, final = 0.00940872 1.07597e-07 Final line search alpha, max atom move = 1 1.07597e-07 Iterations, force evaluations = 599 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94855 | 0.94855 | 0.94855 | 0.0 | 87.95 Neigh | 0.002358 | 0.002358 | 0.002358 | 0.0 | 0.22 Comm | 0.031776 | 0.031776 | 0.031776 | 0.0 | 2.95 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.07 Other | | 0.09492 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54328 ave 54328 max 54328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54328 Ave neighs/atom = 468.345 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 : 10201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10201 -20.722954 -20.722954 -10.225871 6.8428917 -10.598482 -26.922023 -20.722954 0 10300 -20.722999 -20.722999 0.063861563 -0.0027791903 0.030435043 0.16392884 -20.722999 0 10400 -20.722999 -20.722999 -0.0021393492 -0.0022977654 -0.00096583062 -0.0031544516 -20.722999 0 10500 -20.722999 -20.722999 -0.00025028167 -0.00017183848 -0.00031681526 -0.00026219127 -20.722999 0 10560 -20.722999 -20.722999 -1.0383724e-08 4.3323944e-06 -4.8897218e-06 5.2617623e-07 -20.722999 0 Loop time of 1.05251 on 1 procs for 359 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7229538977 -20.722998839 -20.722998839 Force two-norm initial, final = 0.039087 5.25047e-08 Force max component initial, final = 0.0342687 1.05229e-08 Final line search alpha, max atom move = 0.5 5.26147e-09 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90058 | 0.90058 | 0.90058 | 0.0 | 85.57 Neigh | 0.01312 | 0.01312 | 0.01312 | 0.0 | 1.25 Comm | 0.028816 | 0.028816 | 0.028816 | 0.0 | 2.74 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.04 Other | | 0.1095 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54332 ave 54332 max 54332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54332 Ave neighs/atom = 468.379 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 : 10560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10560 -20.727133 -20.727133 -16.709094 12.250568 -18.071999 -44.305852 -20.727133 0 10600 -20.72725 -20.72725 0.231125 -2.8254485 2.4720464 1.0467771 -20.72725 0 10700 -20.727255 -20.727255 0.14983257 -0.069962283 0.087986858 0.43147312 -20.727255 0 10800 -20.727255 -20.727255 0.043904153 0.17776276 -0.035716578 -0.01033372 -20.727255 0 10900 -20.727255 -20.727255 -0.041451204 -0.089976394 0.012067186 -0.046444404 -20.727255 0 11000 -20.727255 -20.727255 -7.4804668e-05 3.8725548e-05 0.005948904 -0.0062120435 -20.727255 0 11100 -20.727255 -20.727255 8.7608284e-08 -2.3494018e-06 8.238361e-06 -5.6261343e-06 -20.727255 0 11200 -20.727255 -20.727255 1.0856027e-11 -1.796014e-10 -6.5483286e-11 2.7765277e-10 -20.727255 0 11218 -20.727255 -20.727255 5.0873261e-10 8.6127636e-10 4.4949613e-10 2.1542535e-10 -20.727255 0 Loop time of 1.33165 on 1 procs for 658 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7271331817 -20.7272552267 -20.7272552267 Force two-norm initial, final = 0.0648892 1.44316e-12 Force max component initial, final = 0.0563915 1.096e-12 Final line search alpha, max atom move = 1 1.096e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1234 | 1.1234 | 1.1234 | 0.0 | 84.36 Neigh | 0.03063 | 0.03063 | 0.03063 | 0.0 | 2.30 Comm | 0.073521 | 0.073521 | 0.073521 | 0.0 | 5.52 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.05 Other | | 0.1032 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54320 ave 54320 max 54320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54320 Ave neighs/atom = 468.276 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 : 11218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11218 -20.732785 -20.732785 -21.953066 17.636429 -25.202197 -58.293429 -20.732785 0 11300 -20.733001 -20.733001 1.1359086 0.71871476 -2.5089476 5.1979586 -20.733001 0 11400 -20.733002 -20.733002 0.084211256 0.14742276 0.050096372 0.055114642 -20.733002 0 11500 -20.733003 -20.733003 0.15300716 0.16682351 0.070780091 0.22141789 -20.733003 0 11600 -20.733003 -20.733003 -0.00027405507 0.00026844794 -0.00058723034 -0.00050338282 -20.733003 0 11700 -20.733003 -20.733003 0.00084016334 -0.0042836514 0.0051725053 0.0016316361 -20.733003 0 11800 -20.733003 -20.733003 -0.00083615016 -0.0019007283 0.00013655717 -0.0007442793 -20.733003 0 11900 -20.733003 -20.733003 -0.00041266897 -0.00019590908 -0.00042514013 -0.00061695769 -20.733003 0 11924 -20.733003 -20.733003 -4.4010721e-07 -4.6492823e-06 3.4056436e-06 -7.6683002e-08 -20.733003 0 Loop time of 1.06112 on 1 procs for 706 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 = -20.732784883 -20.7330025925 -20.7330025925 Force two-norm initial, final = 0.0865669 2.00333e-07 Force max component initial, final = 0.0741841 5.03592e-08 Final line search alpha, max atom move = 0.5 2.51796e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89306 | 0.89306 | 0.89306 | 0.0 | 84.16 Neigh | 0.022738 | 0.022738 | 0.022738 | 0.0 | 2.14 Comm | 0.036847 | 0.036847 | 0.036847 | 0.0 | 3.47 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.07 Other | | 0.1076 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54303 ave 54303 max 54303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54303 Ave neighs/atom = 468.129 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 : 11924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11924 -20.739488 -20.739488 -26.271727 22.715795 -32.25499 -69.275988 -20.739488 0 12000 -20.739787 -20.739787 -1.0348185 -0.46905072 -1.0041093 -1.6312955 -20.739787 0 12100 -20.739792 -20.739792 0.018266762 0.0043646209 -0.0020948723 0.052530537 -20.739792 0 12200 -20.739792 -20.739792 0.07412754 0.089511751 0.051782866 0.081088003 -20.739792 0 12300 -20.739792 -20.739792 -0.01816198 -0.02272846 -0.022576621 -0.00918086 -20.739792 0 12400 -20.739792 -20.739792 -0.0042967335 -0.0097799733 -0.0084232038 0.0053129767 -20.739792 0 12425 -20.739792 -20.739792 -0.0018528021 -0.0041602476 -0.0035710548 0.0021728961 -20.739792 0 Loop time of 0.785104 on 1 procs for 501 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7394876857 -20.7397918074 -20.7397918074 Force two-norm initial, final = 0.10449 8.22555e-06 Force max component initial, final = 0.0881443 5.29153e-06 Final line search alpha, max atom move = 1 5.29153e-06 Iterations, force evaluations = 501 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64681 | 0.64681 | 0.64681 | 0.0 | 82.38 Neigh | 0.028886 | 0.028886 | 0.028886 | 0.0 | 3.68 Comm | 0.025095 | 0.025095 | 0.025095 | 0.0 | 3.20 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.06 Other | | 0.08372 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54332 ave 54332 max 54332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54332 Ave neighs/atom = 468.379 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 : 12425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12425 -20.746504 -20.746504 -26.449213 29.131474 -38.634131 -69.844982 -20.746504 0 12500 -20.746822 -20.746822 0.30837959 2.3569048 -0.9730784 -0.45868767 -20.746822 0 12600 -20.746827 -20.746827 0.53408742 0.79046885 0.12195134 0.68984206 -20.746827 0 12700 -20.746828 -20.746828 0.23245526 0.38250187 0.061499705 0.25336421 -20.746828 0 12800 -20.746828 -20.746828 5.5306617e-05 0.070689982 0.097082537 -0.1676066 -20.746828 0 12900 -20.746828 -20.746828 0.00080509882 0.00044573844 0.0018067983 0.00016275971 -20.746828 0 12969 -20.746828 -20.746828 6.015787e-05 -0.00032974789 0.00034266165 0.00016755985 -20.746828 0 Loop time of 0.856463 on 1 procs for 544 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 = -20.7465036295 -20.7468281487 -20.7468281487 Force two-norm initial, final = 0.111147 6.43737e-07 Force max component initial, final = 0.0888488 4.35853e-07 Final line search alpha, max atom move = 1 4.35853e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70601 | 0.70601 | 0.70601 | 0.0 | 82.43 Neigh | 0.019933 | 0.019933 | 0.019933 | 0.0 | 2.33 Comm | 0.046778 | 0.046778 | 0.046778 | 0.0 | 5.46 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.07 Other | | 0.08304 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54338 ave 54338 max 54338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54338 Ave neighs/atom = 468.431 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12969 -20.752629 -20.752629 -22.910944 35.017106 -43.854274 -59.895664 -20.752629 0 13000 -20.752863 -20.752863 -1.5246325 -4.5467776 5.2979452 -5.325065 -20.752863 0 13100 -20.752873 -20.752873 -0.32004927 -1.7159427 0.081586944 0.67420798 -20.752873 0 13200 -20.752874 -20.752874 -0.093689285 0.68478064 -0.6293038 -0.3365447 -20.752874 0 13300 -20.752875 -20.752875 0.36575271 0.080794469 0.27018343 0.74628022 -20.752875 0 13400 -20.752876 -20.752876 -0.036182529 0.11549212 -0.27997818 0.055938477 -20.752876 0 13500 -20.752876 -20.752876 -0.027020079 -0.020063829 -0.010184162 -0.050812244 -20.752876 0 13600 -20.752876 -20.752876 -0.00079891544 -0.001388364 -0.0036962706 0.0026878883 -20.752876 0 13700 -20.752876 -20.752876 -0.00015134082 -0.0011567745 0.001202875 -0.00050012298 -20.752876 0 13800 -20.752876 -20.752876 -7.1748373e-05 1.1044911e-05 -0.00026440525 3.8115221e-05 -20.752876 0 13900 -20.752876 -20.752876 0.00011398404 -3.3544128e-05 0.00015108093 0.00022441532 -20.752876 0 14000 -20.752876 -20.752876 9.0783024e-06 3.0109743e-05 3.211587e-06 -6.0864231e-06 -20.752876 0 14100 -20.752876 -20.752876 -2.4274202e-06 -4.3694218e-06 -2.7681746e-07 -2.6360212e-06 -20.752876 0 14131 -20.752876 -20.752876 -7.0689224e-08 -1.0239575e-07 -4.1518484e-08 -6.8153438e-08 -20.752876 0 Loop time of 2.74153 on 1 procs for 1162 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7526293539 -20.7528760459 -20.7528760459 Force two-norm initial, final = 0.10677 2.59942e-10 Force max component initial, final = 0.0761757 1.30173e-10 Final line search alpha, max atom move = 1 1.30173e-10 Iterations, force evaluations = 1162 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.412 | 2.412 | 2.412 | 0.0 | 87.98 Neigh | 0.0098341 | 0.0098341 | 0.0098341 | 0.0 | 0.36 Comm | 0.082412 | 0.082412 | 0.082412 | 0.0 | 3.01 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0012944 | 0.0012944 | 0.0012944 | 0.0 | 0.05 Other | | 0.2358 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54362 ave 54362 max 54362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54362 Ave neighs/atom = 468.638 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 : 14131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14131 -20.756125 -20.756125 -12.577331 41.999406 -46.404534 -33.326865 -20.756125 0 14200 -20.756215 -20.756215 0.31372334 -0.74803745 0.3272872 1.3619203 -20.756215 0 14300 -20.756217 -20.756217 0.41374889 0.44072378 0.57925601 0.22126688 -20.756217 0 14400 -20.756218 -20.756218 -0.054798098 -0.063403117 -0.31578194 0.21479076 -20.756218 0 14500 -20.756218 -20.756218 -0.042659678 -0.032781205 -0.050066154 -0.045131676 -20.756218 0 14600 -20.756218 -20.756218 -4.0083975e-06 -6.57452e-05 -0.00013373425 0.00018745425 -20.756218 0 14700 -20.756218 -20.756218 1.2955016e-06 5.4922038e-06 1.5200984e-05 -1.6806683e-05 -20.756218 0 14800 -20.756218 -20.756218 6.5940337e-09 -5.3107186e-09 3.1427226e-09 2.1950097e-08 -20.756218 0 14900 -20.756218 -20.756218 -6.1139682e-10 2.882717e-10 -9.2014361e-10 -1.2023186e-09 -20.756218 0 14944 -20.756218 -20.756218 7.8425301e-10 -9.8108033e-10 2.0288307e-09 1.3050086e-09 -20.756218 0 Loop time of 1.64827 on 1 procs for 813 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7561247039 -20.7562182939 -20.7562182939 Force two-norm initial, final = 0.0911091 3.34022e-12 Force max component initial, final = 0.0590068 2.58018e-12 Final line search alpha, max atom move = 1 2.58018e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4124 | 1.4124 | 1.4124 | 0.0 | 85.69 Neigh | 0.034125 | 0.034125 | 0.034125 | 0.0 | 2.07 Comm | 0.053333 | 0.053333 | 0.053333 | 0.0 | 3.24 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.05 Other | | 0.1473 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54410 ave 54410 max 54410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54410 Ave neighs/atom = 469.052 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14944 -20.755019 -20.755019 4.6117905 46.970096 -45.4879 12.353176 -20.755019 0 15000 -20.755058 -20.755058 -0.8799806 -0.54931855 -0.96514085 -1.1254824 -20.755058 0 15100 -20.755059 -20.755059 0.17068018 0.33787182 0.34784462 -0.17367589 -20.755059 0 15200 -20.755059 -20.755059 0.019855059 0.045454809 0.027403843 -0.013293473 -20.755059 0 15300 -20.755059 -20.755059 -0.0031810387 -0.14920672 -0.12987251 0.26953612 -20.755059 0 15400 -20.755059 -20.755059 -0.001281925 -0.0017283734 -0.0025747168 0.00045731521 -20.755059 0 15500 -20.755059 -20.755059 0.0020390305 0.0021356284 0.0014228036 0.0025586594 -20.755059 0 15600 -20.755059 -20.755059 -0.00016483319 0.00016935949 -6.0836748e-05 -0.00060302231 -20.755059 0 15700 -20.755059 -20.755059 -1.4203659e-05 -1.1059439e-05 -1.1848121e-05 -1.9703418e-05 -20.755059 0 15800 -20.755059 -20.755059 -4.8643061e-06 -2.9143388e-06 -2.4819471e-06 -9.1966325e-06 -20.755059 0 15896 -20.755059 -20.755059 1.6465514e-06 2.7773464e-06 2.5929316e-06 -4.3062387e-07 -20.755059 0 Loop time of 1.66206 on 1 procs for 952 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7550190901 -20.7550593087 -20.7550593087 Force two-norm initial, final = 0.0849368 4.97269e-09 Force max component initial, final = 0.0597201 3.53044e-09 Final line search alpha, max atom move = 1 3.53044e-09 Iterations, force evaluations = 952 1901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4111 | 1.4111 | 1.4111 | 0.0 | 84.90 Neigh | 0.0059333 | 0.0059333 | 0.0059333 | 0.0 | 0.36 Comm | 0.065291 | 0.065291 | 0.065291 | 0.0 | 3.93 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.06 Other | | 0.1786 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54377 ave 54377 max 54377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54377 Ave neighs/atom = 468.767 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 : 15896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15896 -20.747953 -20.747953 27.241417 48.517877 -40.420828 73.627204 -20.747953 0 15900 -20.748047 -20.748047 -75.832537 -86.320752 -123.81729 -17.359571 -20.748047 0 16000 -20.748303 -20.748303 0.08502712 -3.5280704 0.73662233 3.0465294 -20.748303 0 16100 -20.748305 -20.748305 -0.54416142 -0.1530359 -0.5924043 -0.88704406 -20.748305 0 16200 -20.748305 -20.748305 -0.10307389 -0.039587977 -0.18931459 -0.080319115 -20.748305 0 16300 -20.748305 -20.748305 0.005690639 0.0068721101 0.0075084548 0.0026913522 -20.748305 0 16400 -20.748305 -20.748305 -0.00074343946 -0.00054212566 -0.00044344672 -0.001244746 -20.748305 0 16500 -20.748305 -20.748305 6.3502014e-05 -0.00017944378 -0.00014303086 0.00051298068 -20.748305 0 16600 -20.748305 -20.748305 -7.3257373e-09 -3.5820448e-06 3.6647016e-06 -1.0463406e-07 -20.748305 0 16700 -20.748305 -20.748305 -2.4654534e-06 -1.2259028e-06 -2.8712912e-06 -3.2991661e-06 -20.748305 0 16710 -20.748305 -20.748305 -3.3309214e-07 -1.1006664e-07 -1.9593565e-07 -6.9327414e-07 -20.748305 0 Loop time of 1.38735 on 1 procs for 814 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7479525867 -20.7483050669 -20.7483050669 Force two-norm initial, final = 0.126603 9.57191e-10 Force max component initial, final = 0.0936164 8.81431e-10 Final line search alpha, max atom move = 1 8.81431e-10 Iterations, force evaluations = 814 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2073 | 1.2073 | 1.2073 | 0.0 | 87.02 Neigh | 0.018538 | 0.018538 | 0.018538 | 0.0 | 1.34 Comm | 0.041249 | 0.041249 | 0.041249 | 0.0 | 2.97 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.06 Other | | 0.1192 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54537 ave 54537 max 54537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54537 Ave neighs/atom = 470.147 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 : 16710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16710 -20.735169 -20.735169 50.651413 45.44399 -31.935859 138.44611 -20.735169 0 16800 -20.736239 -20.736239 -8.8194064 1.2049429 -19.424356 -8.2388057 -20.736239 0 16900 -20.73626 -20.73626 0.052012612 -0.087492152 0.27876511 -0.035235123 -20.73626 0 17000 -20.73626 -20.73626 -0.016870861 -0.091626403 0.072492827 -0.031479006 -20.73626 0 17100 -20.73626 -20.73626 -0.0013966581 -0.0011299138 -0.001397825 -0.0016622353 -20.73626 0 17200 -20.73626 -20.73626 -0.00031266871 -0.00047336085 -0.00096759368 0.0005029484 -20.73626 0 17300 -20.73626 -20.73626 0.00058046458 0.00024404803 0.00056479089 0.00093255483 -20.73626 0 17400 -20.73626 -20.73626 1.0407672e-05 4.1806496e-05 4.2132943e-05 -5.2716423e-05 -20.73626 0 17416 -20.73626 -20.73626 5.3146555e-09 -2.2074013e-07 1.2303571e-07 1.1364839e-07 -20.73626 0 Loop time of 1.19058 on 1 procs for 706 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7351692097 -20.736260484 -20.736260484 Force two-norm initial, final = 0.196747 9.25501e-09 Force max component initial, final = 0.176068 2.38381e-09 Final line search alpha, max atom move = 0.5 1.19191e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98233 | 0.98233 | 0.98233 | 0.0 | 82.51 Neigh | 0.03117 | 0.03117 | 0.03117 | 0.0 | 2.62 Comm | 0.0497 | 0.0497 | 0.0497 | 0.0 | 4.17 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.07 Other | | 0.1264 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54538 ave 54538 max 54538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54538 Ave neighs/atom = 470.155 Neighbor list builds = 31 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 : 17416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17416 -20.718563 -20.718563 68.212904 36.455568 -22.963261 191.1464 -20.718563 0 17500 -20.720462 -20.720462 -0.36758929 -0.39124571 -0.19988873 -0.51163343 -20.720462 0 17600 -20.720484 -20.720484 0.15460251 -0.052786607 0.05204094 0.46455321 -20.720484 0 17700 -20.720484 -20.720484 0.21911654 0.55710005 0.38002458 -0.27977502 -20.720484 0 17800 -20.720484 -20.720484 -0.053100422 0.034173807 -0.27761669 0.084141614 -20.720484 0 17900 -20.720484 -20.720484 -0.014618237 0.0057044584 0.0044979936 -0.054057164 -20.720484 0 18000 -20.720484 -20.720484 -0.01046593 0.0037807107 -0.01893989 -0.016238611 -20.720484 0 18100 -20.720484 -20.720484 -0.0015178487 -0.0017848551 -0.002067415 -0.00070127619 -20.720484 0 18200 -20.720484 -20.720484 0.00022531566 8.0268605e-05 2.1867626e-05 0.00057381074 -20.720484 0 18300 -20.720484 -20.720484 -0.00023814511 -0.0005408946 -0.00060158462 0.0004280439 -20.720484 0 18400 -20.720484 -20.720484 -0.0003772535 -0.00024435129 -0.00026311354 -0.00062429568 -20.720484 0 18483 -20.720484 -20.720484 -0.00042964439 0.00033382638 -0.0010981805 -0.00052457905 -20.720484 0 Loop time of 1.73016 on 1 procs for 1067 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 = -20.7185630544 -20.7204843485 -20.7204843485 Force two-norm initial, final = 0.259128 1.62141e-06 Force max component initial, final = 0.24318 1.39796e-06 Final line search alpha, max atom move = 1 1.39796e-06 Iterations, force evaluations = 1067 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4253 | 1.4253 | 1.4253 | 0.0 | 82.38 Neigh | 0.055987 | 0.055987 | 0.055987 | 0.0 | 3.24 Comm | 0.067624 | 0.067624 | 0.067624 | 0.0 | 3.91 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.06 Other | | 0.18 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54547 ave 54547 max 54547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54547 Ave neighs/atom = 470.233 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18483 -20.700485 -20.700485 78.449477 25.886611 -14.705887 224.16771 -20.700485 0 18500 -20.702655 -20.702655 5.912069 9.8739805 -1.0678471 8.9300737 -20.702655 0 18600 -20.702967 -20.702967 0.26021434 0.0049941933 3.2594105 -2.4837617 -20.702967 0 18700 -20.702974 -20.702974 0.22590575 0.52011257 -0.55103095 0.70863562 -20.702974 0 18800 -20.702974 -20.702974 0.14242948 0.64466172 -0.22417331 0.0068000338 -20.702974 0 18900 -20.702974 -20.702974 -0.02338405 -0.11548808 -0.11762213 0.16295806 -20.702974 0 19000 -20.702974 -20.702974 -0.0059738462 -0.0045090141 -0.0082871077 -0.005125417 -20.702974 0 19100 -20.702974 -20.702974 -4.3642781e-05 -0.00012299913 0.00011160304 -0.00011953225 -20.702974 0 19189 -20.702974 -20.702974 -3.750759e-08 8.4943993e-08 -2.4941592e-08 -1.7252517e-07 -20.702974 0 Loop time of 1.6436 on 1 procs for 706 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.700485398 -20.7029741738 -20.7029741738 Force two-norm initial, final = 0.299035 3.43185e-08 Force max component initial, final = 0.285334 1.01217e-08 Final line search alpha, max atom move = 0.5 5.06087e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3682 | 1.3682 | 1.3682 | 0.0 | 83.25 Neigh | 0.088106 | 0.088106 | 0.088106 | 0.0 | 5.36 Comm | 0.039114 | 0.039114 | 0.039114 | 0.0 | 2.38 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.05 Other | | 0.1472 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54500 ave 54500 max 54500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54500 Ave neighs/atom = 469.828 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 : 19189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19189 -20.682787 -20.682787 79.015268 14.017024 -8.9183702 231.94715 -20.682787 0 19200 -20.684901 -20.684901 -10.212171 -13.547466 -2.024412 -15.064633 -20.684901 0 19300 -20.685388 -20.685388 -0.78118609 -0.45093555 -1.3035434 -0.58907931 -20.685388 0 19400 -20.685393 -20.685393 -0.12743579 -0.029788413 -0.28391433 -0.068604638 -20.685393 0 19500 -20.685393 -20.685393 0.10795135 0.39728919 -0.0089672456 -0.064467895 -20.685393 0 19600 -20.685393 -20.685393 0.014271792 0.012364306 0.017597535 0.012853536 -20.685393 0 19700 -20.685393 -20.685393 0.00093978723 0.0022704951 -0.0023022637 0.0028511303 -20.685393 0 19729 -20.685393 -20.685393 -4.597845e-05 -7.7703465e-05 6.0297357e-05 -0.00012052924 -20.685393 0 Loop time of 0.971419 on 1 procs for 540 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6827874468 -20.6853932118 -20.6853932118 Force two-norm initial, final = 0.307598 3.08388e-07 Force max component initial, final = 0.295415 1.53497e-07 Final line search alpha, max atom move = 1 1.53497e-07 Iterations, force evaluations = 540 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78427 | 0.78427 | 0.78427 | 0.0 | 80.73 Neigh | 0.068952 | 0.068952 | 0.068952 | 0.0 | 7.10 Comm | 0.029986 | 0.029986 | 0.029986 | 0.0 | 3.09 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.06 Other | | 0.08753 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54484 ave 54484 max 54484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54484 Ave neighs/atom = 469.69 Neighbor list builds = 49 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 : 19729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19729 -20.666416 -20.666416 75.439269 5.4438217 -4.9268129 225.8008 -20.666416 0 19800 -20.668781 -20.668781 -2.2349143 1.2869138 -3.5020726 -4.489584 -20.668781 0 19900 -20.668825 -20.668825 0.051136427 -0.61066342 0.33977339 0.42429931 -20.668825 0 20000 -20.668826 -20.668826 0.39186372 0.7351196 -0.44413428 0.88460585 -20.668826 0 20100 -20.668826 -20.668826 -0.080006223 -0.050135693 -0.12919287 -0.060690109 -20.668826 0 20200 -20.668826 -20.668826 -0.027206569 -0.019729931 -0.032456484 -0.029433292 -20.668826 0 20300 -20.668826 -20.668826 -0.016153169 -0.013387547 -0.0044513457 -0.030620614 -20.668826 0 20400 -20.668826 -20.668826 -0.00062282501 -0.0011050636 0.0005506219 -0.0013140333 -20.668826 0 20500 -20.668826 -20.668826 -0.00011173281 6.5693345e-05 -7.6675299e-05 -0.00032421647 -20.668826 0 20600 -20.668826 -20.668826 1.9330504e-05 3.8188734e-05 1.8032412e-05 1.7703656e-06 -20.668826 0 20700 -20.668826 -20.668826 2.1078273e-09 -3.4634848e-09 1.5294763e-09 8.2574904e-09 -20.668826 0 20727 -20.668826 -20.668826 -3.8982284e-09 -4.6016814e-09 -4.014104e-09 -3.0788998e-09 -20.668826 0 Loop time of 1.58625 on 1 procs for 998 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 = -20.6664155735 -20.6688264385 -20.6688264385 Force two-norm initial, final = 0.298667 9.62015e-12 Force max component initial, final = 0.287771 5.86897e-12 Final line search alpha, max atom move = 1 5.86897e-12 Iterations, force evaluations = 998 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3318 | 1.3318 | 1.3318 | 0.0 | 83.96 Neigh | 0.050222 | 0.050222 | 0.050222 | 0.0 | 3.17 Comm | 0.051736 | 0.051736 | 0.051736 | 0.0 | 3.26 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.06 Other | | 0.1512 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54448 ave 54448 max 54448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54448 Ave neighs/atom = 469.379 Neighbor list builds = 49 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20727 -20.65179 -20.65179 68.705335 -0.80200377 -2.3169836 209.23499 -20.65179 0 20800 -20.653827 -20.653827 1.0968725 3.8528734 -3.155857 2.5936011 -20.653827 0 20900 -20.653845 -20.653845 0.46281852 0.99918492 -0.84268682 1.2319575 -20.653845 0 21000 -20.653846 -20.653846 0.22263217 -0.45497393 0.66850707 0.45436336 -20.653846 0 21100 -20.653847 -20.653847 -0.031893846 -0.01735108 -0.027533653 -0.050796805 -20.653847 0 21200 -20.653847 -20.653847 0.0014792502 0.00050305475 0.0015543911 0.0023803046 -20.653847 0 21300 -20.653847 -20.653847 -1.7631808e-06 -3.3422921e-06 -1.1380954e-05 9.4337034e-06 -20.653847 0 21400 -20.653847 -20.653847 -2.1759297e-06 -2.6310857e-06 -1.1636554e-06 -2.7330479e-06 -20.653847 0 21500 -20.653847 -20.653847 6.4244751e-08 5.5579394e-08 5.6362664e-08 8.0792196e-08 -20.653847 0 21557 -20.653847 -20.653847 -6.0170821e-09 1.4623352e-08 1.3966666e-08 -4.6641264e-08 -20.653847 0 Loop time of 1.52026 on 1 procs for 830 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6517904883 -20.6538466227 -20.6538466227 Force two-norm initial, final = 0.276494 6.66e-11 Force max component initial, final = 0.266827 5.94774e-11 Final line search alpha, max atom move = 1 5.94774e-11 Iterations, force evaluations = 830 1659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2473 | 1.2473 | 1.2473 | 0.0 | 82.04 Neigh | 0.048311 | 0.048311 | 0.048311 | 0.0 | 3.18 Comm | 0.065675 | 0.065675 | 0.065675 | 0.0 | 4.32 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.06 Other | | 0.1579 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54410 ave 54410 max 54410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54410 Ave neighs/atom = 469.052 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 : 21557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21557 -20.639061 -20.639061 60.936115 -4.2966166 -0.50348408 187.60845 -20.639061 0 21600 -20.640609 -20.640609 -1.9431905 -1.1761739 -2.2548098 -2.3985876 -20.640609 0 21700 -20.640707 -20.640707 -1.4571425 -1.0494206 -1.9185938 -1.4034131 -20.640707 0 21800 -20.640708 -20.640708 -0.065846765 0.0096504755 -0.093599859 -0.11359091 -20.640708 0 21900 -20.640708 -20.640708 -0.0006031829 -0.0067712708 -0.0050953113 0.010057033 -20.640708 0 22000 -20.640708 -20.640708 -0.011903177 -0.012344717 -0.01039191 -0.012972904 -20.640708 0 22094 -20.640708 -20.640708 -0.0050340642 -0.0045041286 -0.0057324809 -0.0048655832 -20.640708 0 Loop time of 0.825187 on 1 procs for 537 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 = -20.6390606734 -20.6407081505 -20.6407081505 Force two-norm initial, final = 0.247826 1.12008e-05 Force max component initial, final = 0.239393 7.3184e-06 Final line search alpha, max atom move = 1 7.3184e-06 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67708 | 0.67708 | 0.67708 | 0.0 | 82.05 Neigh | 0.036932 | 0.036932 | 0.036932 | 0.0 | 4.48 Comm | 0.02972 | 0.02972 | 0.02972 | 0.0 | 3.60 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.07 Other | | 0.08075 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54374 ave 54374 max 54374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54374 Ave neighs/atom = 468.741 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 : 22094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22094 -20.628195 -20.628195 52.324916 -6.8979072 0.16223692 163.71042 -20.628195 0 22100 -20.629023 -20.629023 -9.2993678 -6.4376654 -3.1119298 -18.348508 -20.629023 0 22200 -20.62944 -20.62944 -2.383872 -0.47118078 -5.2197192 -1.4607159 -20.62944 0 22300 -20.629452 -20.629452 -0.044481109 0.091147961 0.023473869 -0.24806516 -20.629452 0 22400 -20.629452 -20.629452 0.31999686 0.17562268 0.26619507 0.51817282 -20.629452 0 22500 -20.629452 -20.629452 -0.012813506 0.0040589926 -0.057885571 0.015386061 -20.629452 0 22600 -20.629452 -20.629452 -2.5621415e-05 -5.5013574e-05 6.2278667e-05 -8.4129339e-05 -20.629452 0 22700 -20.629452 -20.629452 -2.6713781e-08 8.1730788e-08 -7.0600369e-08 -9.1271762e-08 -20.629452 0 22721 -20.629452 -20.629452 1.6823865e-08 -2.9965455e-07 5.9479345e-07 -2.4466731e-07 -20.629452 0 Loop time of 1.46352 on 1 procs for 627 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6281953951 -20.6294520116 -20.6294520116 Force two-norm initial, final = 0.216264 9.50157e-10 Force max component initial, final = 0.209015 7.59732e-10 Final line search alpha, max atom move = 1 7.59732e-10 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2748 | 1.2748 | 1.2748 | 0.0 | 87.10 Neigh | 0.035321 | 0.035321 | 0.035321 | 0.0 | 2.41 Comm | 0.033782 | 0.033782 | 0.033782 | 0.0 | 2.31 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.04 Other | | 0.1188 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54301 ave 54301 max 54301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54301 Ave neighs/atom = 468.112 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 : 22721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22721 -20.619114 -20.619114 43.453744 -7.8464228 0.22695668 137.9807 -20.619114 0 22800 -20.620005 -20.620005 -0.25216376 1.2216344 -1.9049192 -0.073206483 -20.620005 0 22900 -20.620019 -20.620019 0.060155435 0.42556867 0.062035165 -0.30713753 -20.620019 0 23000 -20.62002 -20.62002 0.19453722 0.12346542 0.27802569 0.18212056 -20.62002 0 23100 -20.62002 -20.62002 -0.0087621916 -0.05447935 0.015662672 0.012530103 -20.62002 0 23200 -20.62002 -20.62002 -0.012948231 -0.012546178 -0.017242131 -0.009056385 -20.62002 0 23300 -20.62002 -20.62002 -0.00029259777 0.0009271767 -0.0011182508 -0.00068671925 -20.62002 0 23400 -20.62002 -20.62002 0.00033954781 -0.0013528133 0.0030115079 -0.00064005116 -20.62002 0 23500 -20.62002 -20.62002 -3.9248875e-05 4.1162778e-05 -7.4621605e-06 -0.00015144724 -20.62002 0 23536 -20.62002 -20.62002 -0.00012165625 -3.5492305e-05 -5.2569252e-05 -0.00027690719 -20.62002 0 Loop time of 1.38012 on 1 procs for 815 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 = -20.6191139867 -20.6200197544 -20.6200197544 Force two-norm initial, final = 0.182394 4.23152e-07 Force max component initial, final = 0.176253 3.53715e-07 Final line search alpha, max atom move = 1 3.53715e-07 Iterations, force evaluations = 815 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1263 | 1.1263 | 1.1263 | 0.0 | 81.61 Neigh | 0.051476 | 0.051476 | 0.051476 | 0.0 | 3.73 Comm | 0.047069 | 0.047069 | 0.047069 | 0.0 | 3.41 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.07 Other | | 0.1541 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54216 ave 54216 max 54216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54216 Ave neighs/atom = 467.379 Neighbor list builds = 31 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 : 23536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23536 -20.611701 -20.611701 35.097533 -8.211249 0.34740063 113.15645 -20.611701 0 23600 -20.61231 -20.61231 2.695338 4.6108146 7.5942849 -4.1190855 -20.61231 0 23700 -20.612319 -20.612319 0.070375347 0.15257003 0.021144707 0.037411302 -20.612319 0 23800 -20.612319 -20.612319 0.04431204 0.08010704 -0.013727083 0.066556164 -20.612319 0 23900 -20.612319 -20.612319 5.6875544e-05 0.0026949825 0.0097184711 -0.012242827 -20.612319 0 24000 -20.612319 -20.612319 0.00072570018 0.00075118498 3.5018705e-05 0.0013908969 -20.612319 0 24052 -20.612319 -20.612319 0.0005932261 0.0019391758 0.00062397456 -0.00078347208 -20.612319 0 Loop time of 0.872901 on 1 procs for 516 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6117012849 -20.6123190026 -20.6123190026 Force two-norm initial, final = 0.149703 3.15944e-06 Force max component initial, final = 0.144605 2.4791e-06 Final line search alpha, max atom move = 1 2.4791e-06 Iterations, force evaluations = 516 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73321 | 0.73321 | 0.73321 | 0.0 | 84.00 Neigh | 0.024444 | 0.024444 | 0.024444 | 0.0 | 2.80 Comm | 0.02932 | 0.02932 | 0.02932 | 0.0 | 3.36 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.07 Other | | 0.08521 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54148 ave 54148 max 54148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54148 Ave neighs/atom = 466.793 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 : 24052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24052 -20.605866 -20.605866 27.181059 -7.536507 -0.15056563 89.23025 -20.605866 0 24100 -20.606241 -20.606241 -1.143372 0.019442453 -3.6269156 0.17735707 -20.606241 0 24200 -20.606255 -20.606255 -0.29989561 -1.5304222 0.1127661 0.51796929 -20.606255 0 24300 -20.606256 -20.606256 -0.097023871 -0.67004201 0.090376796 0.2885936 -20.606256 0 24400 -20.606256 -20.606256 -0.0046871275 -0.045487518 0.031108371 0.00031776475 -20.606256 0 24500 -20.606256 -20.606256 -4.2736149e-05 -0.00022312995 -0.00033025113 0.00042517263 -20.606256 0 24600 -20.606256 -20.606256 -8.8908518e-07 2.7915183e-06 -4.42931e-06 -1.0294639e-06 -20.606256 0 24700 -20.606256 -20.606256 -6.2866183e-07 1.2485062e-06 3.1627481e-07 -3.4507665e-06 -20.606256 0 24800 -20.606256 -20.606256 1.8982143e-07 1.4934056e-07 1.5446717e-07 2.6565657e-07 -20.606256 0 24900 -20.606256 -20.606256 2.1711221e-07 1.3175112e-07 1.6117697e-07 3.5840854e-07 -20.606256 0 24931 -20.606256 -20.606256 7.0937388e-08 -1.8484488e-08 1.0593726e-08 2.2070293e-07 -20.606256 0 Loop time of 1.62816 on 1 procs for 879 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6058658626 -20.6062557431 -20.6062557431 Force two-norm initial, final = 0.118139 2.98578e-10 Force max component initial, final = 0.114071 2.82144e-10 Final line search alpha, max atom move = 1 2.82144e-10 Iterations, force evaluations = 879 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3607 | 1.3607 | 1.3607 | 0.0 | 83.57 Neigh | 0.0509 | 0.0509 | 0.0509 | 0.0 | 3.13 Comm | 0.049998 | 0.049998 | 0.049998 | 0.0 | 3.07 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.06 Other | | 0.1653 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54148 ave 54148 max 54148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54148 Ave neighs/atom = 466.793 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 : 24931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24931 -20.601525 -20.601525 20.219866 -5.7580943 0.47767656 65.940015 -20.601525 0 25000 -20.601742 -20.601742 -1.0814284 -1.530107 -0.16520409 -1.5489742 -20.601742 0 25100 -20.601744 -20.601744 0.15621635 -0.1660036 0.54719522 0.087457444 -20.601744 0 25200 -20.601744 -20.601744 -0.0031387488 -2.2962876e-05 -0.0050549765 -0.0043383071 -20.601744 0 25270 -20.601744 -20.601744 0.00015330578 4.7122276e-05 0.00022311825 0.00018967682 -20.601744 0 Loop time of 0.53901 on 1 procs for 339 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6015247211 -20.6017437006 -20.6017437006 Force two-norm initial, final = 0.0873571 4.54879e-07 Force max component initial, final = 0.084321 2.85369e-07 Final line search alpha, max atom move = 1 2.85369e-07 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44423 | 0.44423 | 0.44423 | 0.0 | 82.42 Neigh | 0.019779 | 0.019779 | 0.019779 | 0.0 | 3.67 Comm | 0.019399 | 0.019399 | 0.019399 | 0.0 | 3.60 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.07 Other | | 0.05516 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54178 ave 54178 max 54178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54178 Ave neighs/atom = 467.052 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25270 -20.598616 -20.598616 13.897835 -3.3368161 0.52692478 44.503396 -20.598616 0 25300 -20.59871 -20.59871 -0.81982404 0.66678323 -1.608898 -1.5173574 -20.59871 0 25400 -20.598717 -20.598717 -0.33799781 -0.32914712 -0.064749737 -0.62009657 -20.598717 0 25500 -20.598717 -20.598717 0.00050974555 -0.071594596 -0.0078886838 0.081012517 -20.598717 0 25600 -20.598717 -20.598717 0.060299125 0.053977878 0.079244302 0.047675194 -20.598717 0 25666 -20.598717 -20.598717 0.0058591073 0.0063668971 0.006822115 0.0043883096 -20.598717 0 Loop time of 0.636446 on 1 procs for 396 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.5986164047 -20.5987174701 -20.5987174701 Force two-norm initial, final = 0.0588881 1.58239e-05 Force max component initial, final = 0.0569213 8.72691e-06 Final line search alpha, max atom move = 1 8.72691e-06 Iterations, force evaluations = 396 791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.535 | 0.535 | 0.535 | 0.0 | 84.06 Neigh | 0.010314 | 0.010314 | 0.010314 | 0.0 | 1.62 Comm | 0.022457 | 0.022457 | 0.022457 | 0.0 | 3.53 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.07 Other | | 0.06814 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54161 ave 54161 max 54161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54161 Ave neighs/atom = 466.905 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 : 25666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25666 -20.597097 -20.597097 6.9761458 -1.9823279 0.11025985 22.800505 -20.597097 0 25700 -20.597124 -20.597124 -0.23296918 -1.7890269 1.1099817 -0.019862257 -20.597124 0 25800 -20.597126 -20.597126 0.015876134 0.022190601 -0.0053684453 0.030806245 -20.597126 0 25900 -20.597126 -20.597126 0.0056731741 0.011599677 0.0075999372 -0.0021800923 -20.597126 0 26000 -20.597126 -20.597126 0.00051806641 -0.0011669058 0.0054103504 -0.0026892454 -20.597126 0 26021 -20.597126 -20.597126 8.7000596e-07 -7.182885e-05 0.00018910044 -0.00011466157 -20.597126 0 Loop time of 0.619401 on 1 procs for 355 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.5970971763 -20.5971258653 -20.5971258653 Force two-norm initial, final = 0.0302638 1.77259e-06 Force max component initial, final = 0.0291671 3.49393e-07 Final line search alpha, max atom move = 0.5 1.74696e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53183 | 0.53183 | 0.53183 | 0.0 | 85.86 Neigh | 0.0046072 | 0.0046072 | 0.0046072 | 0.0 | 0.74 Comm | 0.02033 | 0.02033 | 0.02033 | 0.0 | 3.28 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.06 Other | | 0.06213 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54186 ave 54186 max 54186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54186 Ave neighs/atom = 467.121 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 : 26021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26021 -20.596937 -20.596937 0.82033531 0.082966958 -0.29248546 2.6705244 -20.596937 0 26100 -20.596939 -20.596939 0.34401071 0.25948977 0.46296837 0.309574 -20.596939 0 26200 -20.596939 -20.596939 0.015722741 0.027513008 0.029738901 -0.010083687 -20.596939 0 26300 -20.596939 -20.596939 0.015976711 0.043352427 0.035743048 -0.031165341 -20.596939 0 26400 -20.596939 -20.596939 -0.00023512261 0.00044880733 -0.0001643192 -0.00098985596 -20.596939 0 26500 -20.596939 -20.596939 2.4189591e-05 -1.7970676e-05 3.237156e-05 5.8167891e-05 -20.596939 0 26600 -20.596939 -20.596939 -6.3365251e-06 -8.457487e-06 -4.008248e-06 -6.5438404e-06 -20.596939 0 26700 -20.596939 -20.596939 2.5655964e-08 4.3719528e-08 9.2912128e-08 -5.9663764e-08 -20.596939 0 26717 -20.596939 -20.596939 -2.9868588e-09 -1.0310574e-09 -1.8765942e-09 -6.0529249e-09 -20.596939 0 Loop time of 1.24672 on 1 procs for 696 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.5969370482 -20.5969392072 -20.5969392072 Force two-norm initial, final = 0.00399809 1.47754e-11 Force max component initial, final = 0.00341648 7.74369e-12 Final line search alpha, max atom move = 1 7.74369e-12 Iterations, force evaluations = 696 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0854 | 1.0854 | 1.0854 | 0.0 | 87.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039016 | 0.039016 | 0.039016 | 0.0 | 3.13 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.06 Other | | 0.1213 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54186 ave 54186 max 54186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54186 Ave neighs/atom = 467.121 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 : 26717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26717 -20.598137 -20.598137 -5.4232224 1.5758765 -0.77287063 -17.072673 -20.598137 0 26800 -20.598154 -20.598154 0.01078755 -0.014834606 0.053794778 -0.0065975226 -20.598154 0 26900 -20.598155 -20.598155 0.018964562 0.0050139816 0.040320911 0.011558793 -20.598155 0 27000 -20.598155 -20.598155 -0.0017185776 -0.0014314333 -0.0014028601 -0.0023214395 -20.598155 0 27100 -20.598155 -20.598155 -0.0001277167 0.00030361508 -0.00074999317 6.3227992e-05 -20.598155 0 27200 -20.598155 -20.598155 -4.894094e-06 6.4206784e-06 -1.8370741e-05 -2.7322198e-06 -20.598155 0 27300 -20.598155 -20.598155 -1.455844e-07 -3.6130486e-09 -3.1392124e-07 -1.192189e-07 -20.598155 0 27360 -20.598155 -20.598155 1.5723253e-09 1.8266402e-09 1.8989348e-09 9.9140077e-10 -20.598155 0 Loop time of 1.49687 on 1 procs for 643 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.5981371953 -20.5981545368 -20.5981545368 Force two-norm initial, final = 0.0227147 4.2785e-12 Force max component initial, final = 0.0218418 2.42926e-12 Final line search alpha, max atom move = 1 2.42926e-12 Iterations, force evaluations = 643 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2966 | 1.2966 | 1.2966 | 0.0 | 86.62 Neigh | 0.0054898 | 0.0054898 | 0.0054898 | 0.0 | 0.37 Comm | 0.045571 | 0.045571 | 0.045571 | 0.0 | 3.04 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.05 Other | | 0.1483 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54154 ave 54154 max 54154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54154 Ave neighs/atom = 466.845 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 : 27360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27360 -20.600723 -20.600723 -11.702282 2.7411759 -0.80119188 -37.046829 -20.600723 0 27400 -20.600795 -20.600795 0.24411768 4.3864065 -2.2024419 -1.4516116 -20.600795 0 27500 -20.600798 -20.600798 0.232209 0.12529647 0.36257097 0.20875956 -20.600798 0 27600 -20.600798 -20.600798 0.0042098816 0.0046562357 0.0046118564 0.0033615527 -20.600798 0 27680 -20.600798 -20.600798 0.00028088105 -0.0011079411 8.4590703e-05 0.0018659935 -20.600798 0 Loop time of 0.977984 on 1 procs for 320 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6007226808 -20.6007979601 -20.6007979601 Force two-norm initial, final = 0.0490146 2.79155e-06 Force max component initial, final = 0.0473926 2.38708e-06 Final line search alpha, max atom move = 1 2.38708e-06 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82824 | 0.82824 | 0.82824 | 0.0 | 84.69 Neigh | 0.018711 | 0.018711 | 0.018711 | 0.0 | 1.91 Comm | 0.073578 | 0.073578 | 0.073578 | 0.0 | 7.52 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.04 Other | | 0.05704 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54131 ave 54131 max 54131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54131 Ave neighs/atom = 466.647 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 : 27680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27680 -20.604738 -20.604738 -17.156564 4.5218572 -0.49420401 -55.497344 -20.604738 0 27700 -20.604886 -20.604886 -5.293015 -10.022465 6.8428381 -12.699418 -20.604886 0 27800 -20.604911 -20.604911 -0.1694656 -0.18535659 -0.6630817 0.34004149 -20.604911 0 27900 -20.604911 -20.604911 0.39291338 0.23257324 0.31551548 0.63065142 -20.604911 0 28000 -20.604911 -20.604911 -0.092115787 -0.31152051 0.00035943057 0.034813713 -20.604911 0 28100 -20.604911 -20.604911 -0.0014930461 -0.0065253814 -0.00057386309 0.0026201062 -20.604911 0 28200 -20.604911 -20.604911 -0.0055612525 -0.00075674701 -0.0055456888 -0.010381322 -20.604911 0 28216 -20.604911 -20.604911 -0.000677747 -9.0867452e-05 0.0040752883 -0.0060176619 -20.604911 0 Loop time of 0.932203 on 1 procs for 536 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6047376333 -20.6049111513 -20.6049111513 Force two-norm initial, final = 0.0734889 9.8449e-06 Force max component initial, final = 0.070986 7.69707e-06 Final line search alpha, max atom move = 1 7.69707e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77255 | 0.77255 | 0.77255 | 0.0 | 82.87 Neigh | 0.032119 | 0.032119 | 0.032119 | 0.0 | 3.45 Comm | 0.03176 | 0.03176 | 0.03176 | 0.0 | 3.41 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.07 Other | | 0.09496 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54140 ave 54140 max 54140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54140 Ave neighs/atom = 466.724 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 : 28216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28216 -20.610236 -20.610236 -23.004381 5.805617 0.12905738 -74.947817 -20.610236 0 28300 -20.610543 -20.610543 -1.4237152 -1.3850285 0.12436108 -3.0104783 -20.610543 0 28400 -20.610551 -20.610551 0.067393044 0.30985292 0.99112069 -1.0987945 -20.610551 0 28500 -20.610553 -20.610553 -0.45275498 -0.17174337 -1.1264207 -0.060100823 -20.610553 0 28600 -20.610553 -20.610553 0.31333761 0.17221762 0.29421314 0.47358205 -20.610553 0 28700 -20.610553 -20.610553 -0.0059772477 -0.0066973594 -0.0042855786 -0.006948805 -20.610553 0 28800 -20.610553 -20.610553 3.8169857e-05 0.00013134747 5.8835368e-05 -7.567327e-05 -20.610553 0 28900 -20.610553 -20.610553 9.0997788e-06 9.2600785e-06 5.8341155e-06 1.2205143e-05 -20.610553 0 28940 -20.610553 -20.610553 8.7373681e-09 -8.9972046e-08 -3.0844048e-07 4.2462463e-07 -20.610553 0 Loop time of 1.15679 on 1 procs for 724 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 = -20.6102364548 -20.6105534484 -20.6105534484 Force two-norm initial, final = 0.099151 9.53447e-10 Force max component initial, final = 0.0958456 5.4302e-10 Final line search alpha, max atom move = 0.5 2.7151e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97672 | 0.97672 | 0.97672 | 0.0 | 84.43 Neigh | 0.01614 | 0.01614 | 0.01614 | 0.0 | 1.40 Comm | 0.040617 | 0.040617 | 0.040617 | 0.0 | 3.51 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.07 Other | | 0.1223 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54147 ave 54147 max 54147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54147 Ave neighs/atom = 466.784 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 : 28940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28940 -20.6173 -20.6173 -28.899033 6.7481811 0.077684119 -93.522965 -20.6173 0 29000 -20.617789 -20.617789 -2.9190229 2.6402687 -7.1065528 -4.2907847 -20.617789 0 29100 -20.617804 -20.617804 0.73556965 -0.23098173 2.5044739 -0.06678322 -20.617804 0 29200 -20.617805 -20.617805 -0.048299252 -0.09705882 0.018895186 -0.066734122 -20.617805 0 29300 -20.617805 -20.617805 0.0014441767 0.0044756784 -0.00026124525 0.00011809693 -20.617805 0 29400 -20.617805 -20.617805 0.00040567031 0.00090679055 0.0010453343 -0.00073511393 -20.617805 0 29500 -20.617805 -20.617805 1.8023667e-05 2.9796943e-05 0.00010091424 -7.6640183e-05 -20.617805 0 29600 -20.617805 -20.617805 -4.9544237e-06 -1.2242111e-05 5.1318971e-05 -5.3940131e-05 -20.617805 0 29646 -20.617805 -20.617805 3.2285347e-10 4.1382291e-08 -8.804651e-08 4.763278e-08 -20.617805 0 Loop time of 1.52256 on 1 procs for 706 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6173001212 -20.6178045348 -20.6178045348 Force two-norm initial, final = 0.123699 5.78493e-09 Force max component initial, final = 0.119567 1.40673e-09 Final line search alpha, max atom move = 0.5 7.03364e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2634 | 1.2634 | 1.2634 | 0.0 | 82.98 Neigh | 0.029366 | 0.029366 | 0.029366 | 0.0 | 1.93 Comm | 0.050542 | 0.050542 | 0.050542 | 0.0 | 3.32 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.06 Other | | 0.1782 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54200 ave 54200 max 54200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54200 Ave neighs/atom = 467.241 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 : 29646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29646 -20.626022 -20.626022 -35.117496 6.7542148 -0.10122115 -112.00548 -20.626022 0 29700 -20.626738 -20.626738 -9.7372406 -6.2789844 -10.5786 -12.354137 -20.626738 0 29800 -20.626761 -20.626761 0.1010923 0.29963373 0.3101022 -0.30645904 -20.626761 0 29900 -20.626761 -20.626761 -0.082094249 0.34502032 -0.50072972 -0.090573344 -20.626761 0 30000 -20.626762 -20.626762 0.0036383362 0.008039655 -0.0017049726 0.0045803263 -20.626762 0 30100 -20.626762 -20.626762 0.0076424772 0.0029495455 0.00036565017 0.019612236 -20.626762 0 30200 -20.626762 -20.626762 -4.3690181e-05 -5.0284625e-05 -0.00023089788 0.00015011196 -20.626762 0 30300 -20.626762 -20.626762 -2.0894007e-07 3.292699e-06 -6.1671463e-06 2.2476271e-06 -20.626762 0 30353 -20.626762 -20.626762 -5.9591318e-09 3.3044947e-08 -2.0125657e-08 -3.0796685e-08 -20.626762 0 Loop time of 1.07633 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6260219803 -20.6267616763 -20.6267616763 Force two-norm initial, final = 0.148055 3.00858e-09 Force max component initial, final = 0.143148 7.31551e-10 Final line search alpha, max atom move = 0.5 3.65776e-10 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8962 | 0.8962 | 0.8962 | 0.0 | 83.26 Neigh | 0.030033 | 0.030033 | 0.030033 | 0.0 | 2.79 Comm | 0.038696 | 0.038696 | 0.038696 | 0.0 | 3.60 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.07 Other | | 0.1105 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7790 ave 7790 max 7790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55064 ave 55064 max 55064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55064 Ave neighs/atom = 474.69 Neighbor list builds = 31 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 : 30353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30353 -20.6365 -20.6365 -41.238702 6.1325232 0.14483255 -129.99346 -20.6365 0 30400 -20.637447 -20.637447 -3.38153 -3.8032034 -1.6699582 -4.6714285 -20.637447 0 30500 -20.637518 -20.637518 -0.21746097 -0.12567475 -0.31396004 -0.21274811 -20.637518 0 30600 -20.637518 -20.637518 -0.0057550428 -0.058797535 0.024300342 0.017232064 -20.637518 0 30700 -20.637518 -20.637518 -0.0031845127 -0.00074029314 -0.0070219738 -0.0017912711 -20.637518 0 30710 -20.637518 -20.637518 -0.00075670078 -0.00063006551 -0.0009638469 -0.00067618993 -20.637518 0 Loop time of 0.553925 on 1 procs for 357 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6365004504 -20.6375183107 -20.6375183107 Force two-norm initial, final = 0.171752 1.72383e-06 Force max component initial, final = 0.166069 1.23081e-06 Final line search alpha, max atom move = 1 1.23081e-06 Iterations, force evaluations = 357 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43975 | 0.43975 | 0.43975 | 0.0 | 79.39 Neigh | 0.038695 | 0.038695 | 0.038695 | 0.0 | 6.99 Comm | 0.02099 | 0.02099 | 0.02099 | 0.0 | 3.79 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.08 Other | | 0.05397 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54256 ave 54256 max 54256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54256 Ave neighs/atom = 467.724 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 : 30710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30710 -20.648803 -20.648803 -47.922788 4.0643929 0.06783268 -147.90059 -20.648803 0 30800 -20.650132 -20.650132 2.6551348 1.4008627 2.7184018 3.84614 -20.650132 0 30900 -20.650142 -20.650142 -0.17920375 -0.28211044 -0.10053484 -0.15496597 -20.650142 0 31000 -20.650142 -20.650142 -0.11100513 -0.13383464 -0.1629117 -0.036269062 -20.650142 0 31100 -20.650142 -20.650142 0.0058884729 -0.0018556676 -0.014961998 0.034483084 -20.650142 0 31200 -20.650142 -20.650142 -0.01506437 -0.02072806 -0.018973239 -0.0054918126 -20.650142 0 31300 -20.650142 -20.650142 -0.0036330327 0.0072242681 -0.0033295433 -0.014793823 -20.650142 0 31400 -20.650142 -20.650142 0.00042647356 0.00039688565 0.00069033871 0.00019219633 -20.650142 0 31416 -20.650142 -20.650142 -5.2219837e-07 4.1942537e-05 -3.6932024e-05 -6.5771081e-06 -20.650142 0 Loop time of 1.19044 on 1 procs for 706 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.648803077 -20.6501417744 -20.6501417744 Force two-norm initial, final = 0.195263 3.0924e-07 Force max component initial, final = 0.188856 6.40916e-08 Final line search alpha, max atom move = 0.5 3.20458e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99767 | 0.99767 | 0.99767 | 0.0 | 83.81 Neigh | 0.030847 | 0.030847 | 0.030847 | 0.0 | 2.59 Comm | 0.045993 | 0.045993 | 0.045993 | 0.0 | 3.86 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.06 Other | | 0.1151 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54280 ave 54280 max 54280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54280 Ave neighs/atom = 467.931 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 : 31416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31416 -20.662945 -20.662945 -53.623594 0.97399623 1.1418215 -162.9866 -20.662945 0 31500 -20.664566 -20.664566 -3.4736174 -3.4764345 2.0502104 -8.9946282 -20.664566 0 31600 -20.664615 -20.664615 -1.6203401 -0.54448899 -1.3230478 -2.9934834 -20.664615 0 31700 -20.664616 -20.664616 -0.06792054 0.13337759 -0.12249714 -0.21464206 -20.664616 0 31800 -20.664616 -20.664616 0.0018772508 0.0017964937 0.0040502219 -0.0002149632 -20.664616 0 31900 -20.664616 -20.664616 -9.1307679e-05 -3.0578955e-05 0.0001894996 -0.00043284368 -20.664616 0 32000 -20.664616 -20.664616 1.5857561e-06 2.2100386e-06 1.5833937e-06 9.6383599e-07 -20.664616 0 32045 -20.664616 -20.664616 2.1943777e-06 3.4059418e-06 1.3055681e-06 1.8716232e-06 -20.664616 0 Loop time of 2.03631 on 1 procs for 629 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6629446436 -20.6646156066 -20.6646156066 Force two-norm initial, final = 0.215209 5.41496e-09 Force max component initial, final = 0.208006 4.34374e-09 Final line search alpha, max atom move = 1 4.34374e-09 Iterations, force evaluations = 629 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6349 | 1.6349 | 1.6349 | 0.0 | 80.29 Neigh | 0.14053 | 0.14053 | 0.14053 | 0.0 | 6.90 Comm | 0.060139 | 0.060139 | 0.060139 | 0.0 | 2.95 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.03 Other | | 0.1999 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54336 ave 54336 max 54336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54336 Ave neighs/atom = 468.414 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 : 32045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32045 -20.678793 -20.678793 -58.384657 -3.2647965 2.7777674 -174.66694 -20.678793 0 32100 -20.680675 -20.680675 -2.3447527 -3.806896 -2.5614835 -0.6658787 -20.680675 0 32200 -20.680756 -20.680756 0.98944877 0.86995741 2.6955527 -0.59716375 -20.680756 0 32300 -20.680759 -20.680759 0.37697482 -0.23949276 0.46467014 0.90574707 -20.680759 0 32400 -20.680761 -20.680761 0.19289359 0.2078123 0.24220248 0.12866599 -20.680761 0 32500 -20.680763 -20.680763 0.090355581 0.31551876 0.20042851 -0.24488053 -20.680763 0 32600 -20.680763 -20.680763 0.17206218 0.18391306 0.22488078 0.1073927 -20.680763 0 32700 -20.680763 -20.680763 0.087511158 0.1121716 0.091709806 0.058652067 -20.680763 0 32800 -20.680763 -20.680763 0.021640133 0.023404005 0.022947913 0.018568482 -20.680763 0 32900 -20.680763 -20.680763 -2.8585388e-06 1.15673e-05 1.3491169e-05 -3.3634086e-05 -20.680763 0 33000 -20.680763 -20.680763 -2.4876343e-06 -8.5347769e-06 -1.2178303e-06 2.2897043e-06 -20.680763 0 33100 -20.680763 -20.680763 1.8109692e-07 3.9391979e-06 -9.385565e-06 5.9896578e-06 -20.680763 0 33102 -20.680763 -20.680763 2.9590201e-09 -1.6251823e-08 4.1341646e-08 -1.6212762e-08 -20.680763 0 Loop time of 2.6578 on 1 procs for 1057 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6787931087 -20.6807630402 -20.6807630402 Force two-norm initial, final = 0.230814 1.69156e-09 Force max component initial, final = 0.22278 4.48632e-10 Final line search alpha, max atom move = 0.5 2.24316e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2054 | 2.2054 | 2.2054 | 0.0 | 82.98 Neigh | 0.062654 | 0.062654 | 0.062654 | 0.0 | 2.36 Comm | 0.071057 | 0.071057 | 0.071057 | 0.0 | 2.67 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.01 Modify | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 0.04 Other | | 0.3172 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54343 ave 54343 max 54343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54343 Ave neighs/atom = 468.474 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 : 33102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33102 -20.695936 -20.695936 -61.337553 -8.9459768 5.7193581 -180.78604 -20.695936 0 33200 -20.698082 -20.698082 2.1065715 -3.3775036 2.6917626 7.0054555 -20.698082 0 33300 -20.6981 -20.6981 0.049046862 0.019584389 0.026662866 0.10089333 -20.6981 0 33400 -20.6981 -20.6981 -0.0050224165 -0.0059919521 -0.0035013163 -0.0055739812 -20.6981 0 33457 -20.6981 -20.6981 -2.8421046e-06 -9.091049e-06 -6.5639485e-05 6.620422e-05 -20.6981 0 Loop time of 1.15854 on 1 procs for 355 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6959363564 -20.6981002186 -20.6981002186 Force two-norm initial, final = 0.239357 9.29658e-07 Force max component initial, final = 0.23044 2.44832e-07 Final line search alpha, max atom move = 0.5 1.22416e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91589 | 0.91589 | 0.91589 | 0.0 | 79.06 Neigh | 0.11107 | 0.11107 | 0.11107 | 0.0 | 9.59 Comm | 0.033166 | 0.033166 | 0.033166 | 0.0 | 2.86 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.04 Other | | 0.09795 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54406 ave 54406 max 54406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54406 Ave neighs/atom = 469.017 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 : 33457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33457 -20.713548 -20.713548 -61.615533 -16.815014 10.00158 -178.03316 -20.713548 0 33500 -20.715552 -20.715552 13.486539 6.4750485 21.666331 12.318238 -20.715552 0 33600 -20.715691 -20.715691 0.12406236 1.6550755 0.21211355 -1.495002 -20.715691 0 33700 -20.715693 -20.715693 -0.19754713 -0.20006074 -0.14888976 -0.24369089 -20.715693 0 33800 -20.715694 -20.715694 0.1919344 0.19462461 0.26202993 0.11914867 -20.715694 0 33900 -20.715694 -20.715694 0.0003749039 -0.0043300521 -0.0064011945 0.011855958 -20.715694 0 34000 -20.715694 -20.715694 0.0088852166 0.016574636 0.019059728 -0.008978714 -20.715694 0 34100 -20.715694 -20.715694 6.6995521e-05 0.0032140653 0.0051586013 -0.0081716801 -20.715694 0 34200 -20.715694 -20.715694 0.002838458 0.002410116 0.0054050555 0.00070020243 -20.715694 0 34300 -20.715694 -20.715694 2.2178445e-05 -0.0010757539 0.0025194326 -0.0013771434 -20.715694 0 34400 -20.715694 -20.715694 -5.9635381e-05 -0.00011451743 2.6416672e-05 -9.0805384e-05 -20.715694 0 34500 -20.715694 -20.715694 -8.5290437e-06 -1.3375281e-05 -7.7066233e-06 -4.5052272e-06 -20.715694 0 34514 -20.715694 -20.715694 -9.8034932e-10 -1.0995208e-08 2.0639409e-09 5.9902195e-09 -20.715694 0 Loop time of 1.81112 on 1 procs for 1057 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7135477933 -20.7156936552 -20.7156936552 Force two-norm initial, final = 0.236804 6.92398e-10 Force max component initial, final = 0.226786 1.72114e-10 Final line search alpha, max atom move = 0.5 8.60572e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4083 | 1.4083 | 1.4083 | 0.0 | 77.76 Neigh | 0.16209 | 0.16209 | 0.16209 | 0.0 | 8.95 Comm | 0.059119 | 0.059119 | 0.059119 | 0.0 | 3.26 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.02 Modify | 0.0011981 | 0.0011981 | 0.0011981 | 0.0 | 0.07 Other | | 0.1801 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54455 ave 54455 max 54455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54455 Ave neighs/atom = 469.44 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34514 -20.730229 -20.730229 -58.188214 -26.521351 15.851659 -163.89495 -20.730229 0 34600 -20.732025 -20.732025 -0.37825108 -0.47473775 -0.4582586 -0.20175689 -20.732025 0 34700 -20.732038 -20.732038 -0.3338483 -0.26157826 -0.98415244 0.24418581 -20.732038 0 34800 -20.73204 -20.73204 -0.46544592 0.20400754 -0.62554344 -0.97480187 -20.73204 0 34900 -20.73204 -20.73204 0.10828069 0.11781062 0.12460632 0.082425121 -20.73204 0 35000 -20.73204 -20.73204 -0.0056531006 -0.0037788667 -0.004189992 -0.0089904432 -20.73204 0 35100 -20.73204 -20.73204 0.0025747187 0.0041363974 0.003519892 6.786669e-05 -20.73204 0 35200 -20.73204 -20.73204 5.7048415e-05 -0.00097008041 -0.0019231208 0.0030643464 -20.73204 0 35223 -20.73204 -20.73204 2.9432476e-06 -6.9381728e-05 -7.9023442e-05 0.00015723491 -20.73204 0 Loop time of 1.22609 on 1 procs for 709 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.730228825 -20.7320404523 -20.7320404523 Force two-norm initial, final = 0.220327 4.58155e-07 Force max component initial, final = 0.208648 2.00193e-07 Final line search alpha, max atom move = 0.5 1.00097e-07 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0351 | 1.0351 | 1.0351 | 0.0 | 84.42 Neigh | 0.038544 | 0.038544 | 0.038544 | 0.0 | 3.14 Comm | 0.038371 | 0.038371 | 0.038371 | 0.0 | 3.13 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.06 Other | | 0.1131 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7779 ave 7779 max 7779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54536 ave 54536 max 54536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54536 Ave neighs/atom = 470.138 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 : 35223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35223 -20.744023 -20.744023 -47.777297 -37.006993 24.57557 -130.90047 -20.744023 0 35300 -20.745175 -20.745175 -2.3679814 -3.0868089 -3.0379856 -0.97914966 -20.745175 0 35400 -20.74519 -20.74519 0.72335587 1.2000308 0.010692173 0.95934467 -20.74519 0 35500 -20.745191 -20.745191 -0.3573797 -0.91328554 0.32826585 -0.48711942 -20.745191 0 35600 -20.745192 -20.745192 0.013782308 0.048190624 0.0079546736 -0.014798374 -20.745192 0 35700 -20.745192 -20.745192 0.00090338351 -2.2469553e-05 -0.0010709735 0.0038035936 -20.745192 0 35800 -20.745192 -20.745192 0.001687468 5.3337029e-05 0.003269536 0.0017395309 -20.745192 0 35900 -20.745192 -20.745192 2.3840897e-05 4.9250967e-05 1.6780808e-05 5.4909172e-06 -20.745192 0 36000 -20.745192 -20.745192 8.7591047e-06 1.1195393e-05 6.5796903e-06 8.5022312e-06 -20.745192 0 36013 -20.745192 -20.745192 -3.999415e-07 -9.1591047e-07 -6.4193656e-07 3.5802252e-07 -20.745192 0 Loop time of 1.76885 on 1 procs for 790 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7440229114 -20.7451916876 -20.7451916876 Force two-norm initial, final = 0.182308 3.3549e-09 Force max component initial, final = 0.166553 1.16494e-09 Final line search alpha, max atom move = 1 1.16494e-09 Iterations, force evaluations = 790 1579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4477 | 1.4477 | 1.4477 | 0.0 | 81.84 Neigh | 0.071918 | 0.071918 | 0.071918 | 0.0 | 4.07 Comm | 0.064609 | 0.064609 | 0.064609 | 0.0 | 3.65 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.05 Other | | 0.1834 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54548 ave 54548 max 54548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54548 Ave neighs/atom = 470.241 Neighbor list builds = 49 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 : 36013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36013 -20.752922 -20.752922 -30.699832 -44.304069 34.322748 -82.118175 -20.752922 0 36100 -20.753386 -20.753386 3.4470185 7.8703383 -0.24815117 2.7188685 -20.753386 0 36200 -20.753395 -20.753395 -0.013806082 -0.085440951 0.41771152 -0.37368881 -20.753395 0 36300 -20.753395 -20.753395 0.17583008 0.23362659 0.15715315 0.13671051 -20.753395 0 36400 -20.753395 -20.753395 0.23379384 0.19448562 0.30991675 0.19697915 -20.753395 0 36500 -20.753395 -20.753395 -0.0014950203 0.0056342972 0.0047325027 -0.014851861 -20.753395 0 36600 -20.753395 -20.753395 -0.00043899385 -4.5772055e-05 -0.0019443637 0.00067315425 -20.753395 0 36642 -20.753395 -20.753395 -0.00038194117 -0.0038766605 0.00097508308 0.0017557539 -20.753395 0 Loop time of 1.29935 on 1 procs for 629 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7529219606 -20.7533951938 -20.7533951938 Force two-norm initial, final = 0.130176 5.61208e-06 Force max component initial, final = 0.104441 4.93005e-06 Final line search alpha, max atom move = 1 4.93005e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0625 | 1.0625 | 1.0625 | 0.0 | 81.77 Neigh | 0.024036 | 0.024036 | 0.024036 | 0.0 | 1.85 Comm | 0.036779 | 0.036779 | 0.036779 | 0.0 | 2.83 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.05 Other | | 0.1752 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54326 ave 54326 max 54326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54326 Ave neighs/atom = 468.328 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 : 36642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36642 -20.755882 -20.755882 -9.5809098 -46.140658 43.1291 -25.731172 -20.755882 0 36700 -20.755955 -20.755955 -1.6419109 -2.3555525 0.19874324 -2.7689235 -20.755955 0 36800 -20.755956 -20.755956 -0.24063069 -0.50722985 -0.062650309 -0.15201191 -20.755956 0 36900 -20.755956 -20.755956 -0.051168188 -0.040997209 -0.073801132 -0.038706224 -20.755956 0 37000 -20.755956 -20.755956 -0.011162043 -0.015773091 -0.022614715 0.0049016774 -20.755956 0 37100 -20.755956 -20.755956 -0.00120952 -0.0017999311 -0.00041770514 -0.0014109237 -20.755956 0 37155 -20.755956 -20.755956 0.00057118945 0.00095522845 0.00020414895 0.00055419096 -20.755956 0 Loop time of 1.2245 on 1 procs for 513 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7558818985 -20.7559561784 -20.7559561784 Force two-norm initial, final = 0.087453 1.45648e-06 Force max component initial, final = 0.0586686 1.2148e-06 Final line search alpha, max atom move = 1 1.2148e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0728 | 1.0728 | 1.0728 | 0.0 | 87.61 Neigh | 0.0041378 | 0.0041378 | 0.0041378 | 0.0 | 0.34 Comm | 0.029253 | 0.029253 | 0.029253 | 0.0 | 2.39 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.05 Other | | 0.1175 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54359 ave 54359 max 54359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54359 Ave neighs/atom = 468.612 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 : 37155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37155 -20.7551 -20.7551 3.2985657 0.61360004 0.50164982 8.7804472 -20.7551 0 37200 -20.755105 -20.755105 -0.11781618 -0.46481696 0.41048126 -0.29911285 -20.755105 0 37300 -20.755105 -20.755105 -0.0068966953 -0.015831843 0.03388476 -0.038743003 -20.755105 0 37400 -20.755105 -20.755105 -0.004583544 -0.0076600324 -0.0061389672 4.8367489e-05 -20.755105 0 37500 -20.755105 -20.755105 -0.00058629971 -0.00060631294 -0.00039593343 -0.00075665276 -20.755105 0 37510 -20.755105 -20.755105 -3.4901839e-07 2.8141238e-06 -6.0762512e-06 2.2150722e-06 -20.755105 0 Loop time of 0.697881 on 1 procs for 355 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.755100382 -20.7551052933 -20.7551052933 Force two-norm initial, final = 0.0116915 8.41694e-07 Force max component initial, final = 0.0111636 2.35868e-07 Final line search alpha, max atom move = 0.5 1.17934e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58475 | 0.58475 | 0.58475 | 0.0 | 83.79 Neigh | 0.0039139 | 0.0039139 | 0.0039139 | 0.0 | 0.56 Comm | 0.033937 | 0.033937 | 0.033937 | 0.0 | 4.86 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.06 Other | | 0.0748 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54346 ave 54346 max 54346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54346 Ave neighs/atom = 468.5 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 : 37510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37510 -20.752509 -20.752509 10.005056 -44.251797 47.608372 26.658594 -20.752509 0 37600 -20.752577 -20.752577 -0.11989394 -0.1243598 -0.080222872 -0.15509914 -20.752577 0 37700 -20.752577 -20.752577 -0.068875485 -0.062479773 -0.066582479 -0.077564202 -20.752577 0 37800 -20.752577 -20.752577 0.033375712 0.024230401 0.051451539 0.024445195 -20.752577 0 37900 -20.752577 -20.752577 0.0025375414 0.0065173428 -0.020720646 0.021815927 -20.752577 0 38000 -20.752577 -20.752577 0.01776707 0.027925517 0.035071559 -0.0096958661 -20.752577 0 38100 -20.752577 -20.752577 -0.012543858 -0.015578829 -0.0081507692 -0.013901976 -20.752577 0 38200 -20.752577 -20.752577 0.0012543874 -0.0011048085 0.0018860569 0.0029819136 -20.752577 0 38216 -20.752577 -20.752577 -8.7696734e-06 3.3359899e-06 -1.4527104e-05 -1.5117906e-05 -20.752577 0 Loop time of 1.20521 on 1 procs for 706 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7525090944 -20.7525768087 -20.7525768087 Force two-norm initial, final = 0.0900032 1.12832e-06 Force max component initial, final = 0.0605318 2.66387e-07 Final line search alpha, max atom move = 0.5 1.33194e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0312 | 1.0312 | 1.0312 | 0.0 | 85.56 Neigh | 0.0058839 | 0.0058839 | 0.0058839 | 0.0 | 0.49 Comm | 0.038678 | 0.038678 | 0.038678 | 0.0 | 3.21 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.07 Other | | 0.1285 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54329 ave 54329 max 54329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54329 Ave neighs/atom = 468.353 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 : 38216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38216 -20.746709 -20.746709 23.704808 -38.221726 48.122854 61.213297 -20.746709 0 38300 -20.74694 -20.74694 1.2932197 1.4381016 0.75405345 1.6875041 -20.74694 0 38400 -20.746943 -20.746943 -0.51984482 -0.83712074 -0.73580219 0.01338846 -20.746943 0 38500 -20.746943 -20.746943 0.011777289 -0.40311081 0.21108869 0.227354 -20.746943 0 38600 -20.746943 -20.746943 -0.032130561 -0.031808866 -0.025235194 -0.039347622 -20.746943 0 38700 -20.746943 -20.746943 -0.0016715152 -0.001636165 -0.00093369927 -0.0024446812 -20.746943 0 38800 -20.746943 -20.746943 -0.00084165703 -0.0012973611 0.00047026935 -0.0016978793 -20.746943 0 38900 -20.746943 -20.746943 -5.2622829e-05 -0.00031033415 0.00015041171 2.0539528e-06 -20.746943 0 38934 -20.746943 -20.746943 -3.1503249e-08 6.5402419e-06 -5.7848565e-06 -8.4989518e-07 -20.746943 0 Loop time of 1.15908 on 1 procs for 718 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 = -20.7467091077 -20.7469434103 -20.7469434103 Force two-norm initial, final = 0.112642 8.37144e-08 Force max component initial, final = 0.0778355 1.84058e-08 Final line search alpha, max atom move = 0.5 9.20291e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97968 | 0.97968 | 0.97968 | 0.0 | 84.52 Neigh | 0.011164 | 0.011164 | 0.011164 | 0.0 | 0.96 Comm | 0.04114 | 0.04114 | 0.04114 | 0.0 | 3.55 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.08 Other | | 0.126 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54348 ave 54348 max 54348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54348 Ave neighs/atom = 468.517 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 : 38934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38934 -20.739641 -20.739641 29.991681 -32.071942 44.412434 77.634552 -20.739641 0 39000 -20.739987 -20.739987 -0.84919123 -1.5577221 0.065619984 -1.0554716 -20.739987 0 39100 -20.73999 -20.73999 0.044225333 -0.0069929693 0.060711294 0.078957676 -20.73999 0 39200 -20.739991 -20.739991 0.016884974 0.040989123 -0.0091163227 0.018782121 -20.739991 0 39300 -20.739991 -20.739991 -2.1079761e-06 -0.00043800961 -0.00051875899 0.00095044467 -20.739991 0 39400 -20.739991 -20.739991 0.00037549609 0.00075919208 0.0028409407 -0.0024736445 -20.739991 0 39500 -20.739991 -20.739991 2.2287253e-05 2.7651433e-05 -0.0001911739 0.00023038423 -20.739991 0 39600 -20.739991 -20.739991 1.7985683e-05 4.0242532e-06 7.5197591e-05 -2.5264794e-05 -20.739991 0 39640 -20.739991 -20.739991 5.4663715e-06 7.4398764e-06 -1.3708079e-06 1.0330046e-05 -20.739991 0 Loop time of 1.32149 on 1 procs for 706 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.739641248 -20.7399905528 -20.7399905528 Force two-norm initial, final = 0.124127 1.33684e-07 Force max component initial, final = 0.0987332 2.9265e-08 Final line search alpha, max atom move = 0.5 1.46325e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0923 | 1.0923 | 1.0923 | 0.0 | 82.66 Neigh | 0.019465 | 0.019465 | 0.019465 | 0.0 | 1.47 Comm | 0.057787 | 0.057787 | 0.057787 | 0.0 | 4.37 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.06 Other | | 0.1509 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54350 ave 54350 max 54350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54350 Ave neighs/atom = 468.534 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39640 -20.732734 -20.732734 29.173334 -26.259425 37.458811 76.320617 -20.732734 0 39700 -20.733068 -20.733068 0.70625213 -1.4109821 2.9658111 0.56392735 -20.733068 0 39800 -20.733075 -20.733075 -0.015952931 0.028283471 -0.064995483 -0.011146782 -20.733075 0 39900 -20.733075 -20.733075 -0.0054924498 0.012134574 -0.018578283 -0.010033641 -20.733075 0 40000 -20.733075 -20.733075 -0.00046192126 -0.00073305542 -0.00020091246 -0.00045179592 -20.733075 0 40006 -20.733075 -20.733075 1.2878375e-05 -0.00011122573 9.7348031e-05 5.251282e-05 -20.733075 0 Loop time of 0.76148 on 1 procs for 366 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7327340393 -20.7330751259 -20.7330751259 Force two-norm initial, final = 0.116664 4.97501e-07 Force max component initial, final = 0.0970842 1.41537e-07 Final line search alpha, max atom move = 0.5 7.07683e-08 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58472 | 0.58472 | 0.58472 | 0.0 | 76.79 Neigh | 0.022992 | 0.022992 | 0.022992 | 0.0 | 3.02 Comm | 0.048717 | 0.048717 | 0.048717 | 0.0 | 6.40 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.05 Other | | 0.1046 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54373 ave 54373 max 54373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54373 Ave neighs/atom = 468.733 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 : 40006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40006 -20.726806 -20.726806 25.827801 -19.707192 29.699448 67.491146 -20.726806 0 40100 -20.727067 -20.727067 -0.033457781 0.29157378 -0.17699787 -0.21494925 -20.727067 0 40200 -20.727067 -20.727067 -0.07723113 -0.18715354 0.030372842 -0.074912695 -20.727067 0 40300 -20.727067 -20.727067 0.0012926977 0.0049516859 -0.0038491797 0.0027755869 -20.727067 0 40361 -20.727067 -20.727067 -7.0783949e-07 4.9457576e-06 -6.1449879e-06 -9.2428821e-07 -20.727067 0 Loop time of 0.670642 on 1 procs for 355 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7268062576 -20.7270669281 -20.7270669281 Force two-norm initial, final = 0.100174 1.61657e-07 Force max component initial, final = 0.0858719 3.88218e-08 Final line search alpha, max atom move = 0.5 1.94109e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49928 | 0.49928 | 0.49928 | 0.0 | 74.45 Neigh | 0.049362 | 0.049362 | 0.049362 | 0.0 | 7.36 Comm | 0.03474 | 0.03474 | 0.03474 | 0.0 | 5.18 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.06 Other | | 0.0868 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54379 ave 54379 max 54379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54379 Ave neighs/atom = 468.784 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 : 40361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40361 -20.72231 -20.72231 19.413014 -13.774039 21.08028 50.932803 -20.72231 0 40400 -20.722454 -20.722454 -2.3829421 2.4591824 -0.38060248 -9.2274062 -20.722454 0 40500 -20.722463 -20.722463 0.059320201 0.0052578645 0.076899603 0.095803135 -20.722463 0 40600 -20.722463 -20.722463 -0.0015832806 -0.00058081534 -0.001786679 -0.0023823475 -20.722463 0 40700 -20.722463 -20.722463 0.0011281583 0.0010292525 0.0011972392 0.001157983 -20.722463 0 40800 -20.722463 -20.722463 -0.00011827677 -0.00011472516 -0.00015974686 -8.0358282e-05 -20.722463 0 40900 -20.722463 -20.722463 -1.9859516e-05 -3.8546782e-05 -1.1211929e-05 -9.8198379e-06 -20.722463 0 41000 -20.722463 -20.722463 -2.5315657e-06 -6.6922943e-06 -3.3648509e-06 2.4624481e-06 -20.722463 0 41100 -20.722463 -20.722463 -4.4839182e-08 5.3348958e-08 -1.0830471e-07 -7.956179e-08 -20.722463 0 41200 -20.722463 -20.722463 -3.3534916e-08 -5.2140818e-08 -2.1745035e-08 -2.6718896e-08 -20.722463 0 41254 -20.722463 -20.722463 7.7787002e-10 6.9342445e-10 -2.4451227e-11 1.6646368e-09 -20.722463 0 Loop time of 1.61844 on 1 procs for 893 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7223104252 -20.7224628676 -20.7224628676 Force two-norm initial, final = 0.0747 2.74073e-12 Force max component initial, final = 0.0648172 2.11837e-12 Final line search alpha, max atom move = 1 2.11837e-12 Iterations, force evaluations = 893 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4306 | 1.4306 | 1.4306 | 0.0 | 88.39 Neigh | 0.0090632 | 0.0090632 | 0.0090632 | 0.0 | 0.56 Comm | 0.044746 | 0.044746 | 0.044746 | 0.0 | 2.76 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.06 Other | | 0.1329 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54360 ave 54360 max 54360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54360 Ave neighs/atom = 468.621 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 : 41254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41254 -20.719482 -20.719482 12.181847 -8.713609 12.878751 32.380399 -20.719482 0 41300 -20.719542 -20.719542 -0.62059646 0.22773981 -2.6294668 0.53993761 -20.719542 0 41400 -20.719545 -20.719545 -0.31531337 -0.80769955 -0.35058316 0.21234259 -20.719545 0 41500 -20.719545 -20.719545 -0.084242508 -0.23535785 0.087037919 -0.1044076 -20.719545 0 41600 -20.719545 -20.719545 -0.013379338 0.027887923 -0.01615292 -0.051873017 -20.719545 0 41700 -20.719545 -20.719545 0.0022115546 0.0042025317 0.0016065151 0.00082561716 -20.719545 0 41800 -20.719545 -20.719545 0.00055306076 0.0010393989 0.0002419238 0.00037785957 -20.719545 0 41900 -20.719545 -20.719545 1.6658796e-07 1.617743e-07 5.1313109e-08 2.8667646e-07 -20.719545 0 42000 -20.719545 -20.719545 6.091578e-09 1.752045e-08 -1.0221316e-08 1.0975601e-08 -20.719545 0 42096 -20.719545 -20.719545 2.1983006e-09 2.0527653e-09 5.8036766e-10 3.9617688e-09 -20.719545 0 Loop time of 1.34289 on 1 procs for 842 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7194822138 -20.719545288 -20.719545288 Force two-norm initial, final = 0.0472587 9.81315e-12 Force max component initial, final = 0.0412137 5.04246e-12 Final line search alpha, max atom move = 1 5.04246e-12 Iterations, force evaluations = 842 1683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1108 | 1.1108 | 1.1108 | 0.0 | 82.72 Neigh | 0.034948 | 0.034948 | 0.034948 | 0.0 | 2.60 Comm | 0.042587 | 0.042587 | 0.042587 | 0.0 | 3.17 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.06 Other | | 0.1535 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54341 ave 54341 max 54341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54341 Ave neighs/atom = 468.457 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 : 42096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42096 -20.71843 -20.71843 4.491078 -3.3568156 4.6464375 12.183612 -20.71843 0 42100 -20.718432 -20.718432 -9.8360163 -17.505583 -15.613874 3.6114086 -20.718432 0 42200 -20.718441 -20.718441 -0.12161684 -0.043756914 -0.14344921 -0.17764441 -20.718441 0 42300 -20.718441 -20.718441 -0.0068681367 -0.02128324 0.037653314 -0.036974484 -20.718441 0 42400 -20.718441 -20.718441 0.039078107 0.025563823 0.017080519 0.074589979 -20.718441 0 42500 -20.718441 -20.718441 0.0020244025 -0.0015182266 0.0036340002 0.0039574339 -20.718441 0 42576 -20.718441 -20.718441 0.00081740046 0.0021469864 -0.00099679095 0.0013020059 -20.718441 0 Loop time of 0.710431 on 1 procs for 480 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 = -20.7184298138 -20.7184407091 -20.7184407091 Force two-norm initial, final = 0.0178429 3.80997e-06 Force max component initial, final = 0.0155088 2.73309e-06 Final line search alpha, max atom move = 1 2.73309e-06 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5998 | 0.5998 | 0.5998 | 0.0 | 84.43 Neigh | 0.016652 | 0.016652 | 0.016652 | 0.0 | 2.34 Comm | 0.023676 | 0.023676 | 0.023676 | 0.0 | 3.33 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.07 Other | | 0.06968 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54342 ave 54342 max 54342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54342 Ave neighs/atom = 468.466 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 : 42576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42576 -20.71918 -20.71918 -3.2207983 1.476895 -3.0793463 -8.0599436 -20.71918 0 42600 -20.719184 -20.719184 -0.065576991 -0.34428581 0.011579572 0.13597527 -20.719184 0 42700 -20.719185 -20.719185 -0.41812889 -0.52038753 -0.3467135 -0.38728564 -20.719185 0 42800 -20.719185 -20.719185 -0.10329346 -0.058982286 -0.14517184 -0.10572627 -20.719185 0 42900 -20.719185 -20.719185 -0.0019664674 -0.00022796228 -0.0018195194 -0.0038519204 -20.719185 0 43000 -20.719185 -20.719185 -0.0023445924 -0.003908645 -0.00065117521 -0.0024739571 -20.719185 0 43100 -20.719185 -20.719185 -0.00024263719 0.0011195235 -0.0016119185 -0.00023551663 -20.719185 0 43106 -20.719185 -20.719185 -0.00044403629 -0.0016864515 0.00090432508 -0.00054998241 -20.719185 0 Loop time of 0.811406 on 1 procs for 530 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7191796313 -20.7191851676 -20.7191851676 Force two-norm initial, final = 0.0116597 2.74907e-06 Force max component initial, final = 0.0102601 2.14674e-06 Final line search alpha, max atom move = 1 2.14674e-06 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69043 | 0.69043 | 0.69043 | 0.0 | 85.09 Neigh | 0.0017738 | 0.0017738 | 0.0017738 | 0.0 | 0.22 Comm | 0.026626 | 0.026626 | 0.026626 | 0.0 | 3.28 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.07 Other | | 0.0919 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54311 ave 54311 max 54311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54311 Ave neighs/atom = 468.198 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 : 43106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43106 -20.721709 -20.721709 -10.184349 7.0999788 -10.489532 -27.163493 -20.721709 0 43200 -20.721754 -20.721754 0.38251609 0.33864918 1.4254919 -0.61659279 -20.721754 0 43300 -20.721755 -20.721755 0.030171136 0.12921456 -0.11912546 0.08042431 -20.721755 0 43400 -20.721755 -20.721755 0.1184452 -0.087833535 0.28078679 0.16238235 -20.721755 0 43500 -20.721755 -20.721755 -0.010165107 0.0093052609 -0.037804965 -0.0019956172 -20.721755 0 43581 -20.721755 -20.721755 -9.2858452e-05 -0.00013566555 -9.0261838e-05 -5.2647963e-05 -20.721755 0 Loop time of 1.11558 on 1 procs for 475 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7217085774 -20.7217547311 -20.7217547311 Force two-norm initial, final = 0.0394246 6.78655e-07 Force max component initial, final = 0.0345775 1.72674e-07 Final line search alpha, max atom move = 0.5 8.63371e-08 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92933 | 0.92933 | 0.92933 | 0.0 | 83.31 Neigh | 0.010308 | 0.010308 | 0.010308 | 0.0 | 0.92 Comm | 0.045039 | 0.045039 | 0.045039 | 0.0 | 4.04 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.05 Other | | 0.1302 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54315 ave 54315 max 54315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54315 Ave neighs/atom = 468.233 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 : 43581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43581 -20.725926 -20.725926 -16.658132 12.435408 -17.825168 -44.584636 -20.725926 0 43600 -20.726034 -20.726034 -3.8245709 -0.29810622 -3.4314577 -7.7441488 -20.726034 0 43700 -20.72605 -20.72605 0.037327533 0.0028178607 1.1944251 -1.0852603 -20.72605 0 43800 -20.72605 -20.72605 -0.14528723 -0.074325534 -0.25280848 -0.10872769 -20.72605 0 43900 -20.726051 -20.726051 -0.14995112 -0.27131384 -0.13108701 -0.047452502 -20.726051 0 44000 -20.726051 -20.726051 0.0028129338 0.050094766 -0.031479517 -0.010176448 -20.726051 0 44077 -20.726051 -20.726051 -3.9072156e-05 -0.00011880507 0.00013610492 -0.00013451632 -20.726051 0 Loop time of 0.919052 on 1 procs for 496 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7259262878 -20.7260506123 -20.7260506123 Force two-norm initial, final = 0.0651889 4.91737e-07 Force max component initial, final = 0.0567486 1.73219e-07 Final line search alpha, max atom move = 1 1.73219e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75366 | 0.75366 | 0.75366 | 0.0 | 82.00 Neigh | 0.059111 | 0.059111 | 0.059111 | 0.0 | 6.43 Comm | 0.027127 | 0.027127 | 0.027127 | 0.0 | 2.95 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.06 Other | | 0.07849 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54303 ave 54303 max 54303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54303 Ave neighs/atom = 468.129 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 : 44077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44077 -20.731616 -20.731616 -22.291009 17.307955 -25.026577 -59.154404 -20.731616 0 44100 -20.731815 -20.731815 -1.1362051 -0.79267343 -4.7813474 2.1654055 -20.731815 0 44200 -20.731836 -20.731836 -0.214121 -0.30956171 -0.1587165 -0.17408478 -20.731836 0 44300 -20.731837 -20.731837 0.48625253 -0.091198924 0.48329067 1.0666658 -20.731837 0 44400 -20.731838 -20.731838 -0.013798262 0.25256001 -0.53020569 0.23625089 -20.731838 0 44500 -20.731838 -20.731838 0.0019782729 0.0053189898 0.0042641316 -0.0036483027 -20.731838 0 44600 -20.731838 -20.731838 0.00013991549 -0.00026667567 -0.00012336238 0.00080978453 -20.731838 0 44700 -20.731838 -20.731838 5.1059562e-06 8.7696737e-06 5.9859846e-06 5.6221041e-07 -20.731838 0 44800 -20.731838 -20.731838 5.1022193e-08 7.2862209e-08 -2.1309736e-07 2.9330173e-07 -20.731838 0 44803 -20.731838 -20.731838 1.0736954e-08 1.0124702e-08 1.7555002e-08 4.5311577e-09 -20.731838 0 Loop time of 1.17253 on 1 procs for 726 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7316157142 -20.7318379824 -20.7318379824 Force two-norm initial, final = 0.0873724 6.4877e-11 Force max component initial, final = 0.0752828 2.23382e-11 Final line search alpha, max atom move = 0.5 1.11691e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98908 | 0.98908 | 0.98908 | 0.0 | 84.35 Neigh | 0.014646 | 0.014646 | 0.014646 | 0.0 | 1.25 Comm | 0.044998 | 0.044998 | 0.044998 | 0.0 | 3.84 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.07 Other | | 0.1228 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54286 ave 54286 max 54286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54286 Ave neighs/atom = 467.983 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 : 44803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44803 -20.738364 -20.738364 -26.427387 22.523498 -31.858607 -69.947051 -20.738364 0 44900 -20.738672 -20.738672 0.39561055 0.71290169 0.57951405 -0.10558408 -20.738672 0 45000 -20.738673 -20.738673 -0.15617544 -0.23677181 -0.21382821 -0.017926302 -20.738673 0 45100 -20.738673 -20.738673 0.0076901795 0.012320543 0.0080030411 0.0027469548 -20.738673 0 45200 -20.738673 -20.738673 8.6375236e-05 0.00049202305 0.00032327496 -0.0005561723 -20.738673 0 45300 -20.738673 -20.738673 4.2870554e-06 1.6597144e-06 3.2391854e-06 7.9622663e-06 -20.738673 0 45400 -20.738673 -20.738673 -3.2113785e-08 -1.8943549e-07 -6.8350895e-08 1.6144503e-07 -20.738673 0 45497 -20.738673 -20.738673 -4.254493e-09 1.9831644e-08 -2.7380548e-10 -3.2321317e-08 -20.738673 0 Loop time of 1.08871 on 1 procs for 694 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 = -20.7383635217 -20.7386729261 -20.7386729261 Force two-norm initial, final = 0.105005 5.13368e-11 Force max component initial, final = 0.0890013 4.11279e-11 Final line search alpha, max atom move = 1 4.11279e-11 Iterations, force evaluations = 694 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91345 | 0.91345 | 0.91345 | 0.0 | 83.90 Neigh | 0.024003 | 0.024003 | 0.024003 | 0.0 | 2.20 Comm | 0.038479 | 0.038479 | 0.038479 | 0.0 | 3.53 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.07 Other | | 0.1119 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54311 ave 54311 max 54311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54311 Ave neighs/atom = 468.198 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 : 45497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45497 -20.745437 -20.745437 -26.708176 28.6814 -38.15762 -70.648307 -20.745437 0 45500 -20.745474 -20.745474 8.5138821 -33.046554 35.636041 22.95216 -20.745474 0 45600 -20.745768 -20.745768 -0.27071679 0.058457299 -0.58264471 -0.28796296 -20.745768 0 45700 -20.745769 -20.745769 -0.0051032268 -0.014798603 0.0010296 -0.0015406777 -20.745769 0 45800 -20.745769 -20.745769 -0.015355533 -0.034289952 0.0052188478 -0.016995496 -20.745769 0 45900 -20.745769 -20.745769 -0.0067403129 -0.00025836158 -0.0057680545 -0.014194523 -20.745769 0 46000 -20.745769 -20.745769 -0.0030959352 -2.9654915e-05 -0.00052747856 -0.0087306722 -20.745769 0 46100 -20.745769 -20.745769 -0.00049151759 -6.0826394e-05 0.00071644919 -0.0021301756 -20.745769 0 46174 -20.745769 -20.745769 0.0017681772 0.0023406236 0.0019688876 0.00099502053 -20.745769 0 Loop time of 1.17836 on 1 procs for 677 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7454369671 -20.745768608 -20.745768608 Force two-norm initial, final = 0.111578 4.11294e-06 Force max component initial, final = 0.0898738 2.97639e-06 Final line search alpha, max atom move = 1 2.97639e-06 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0105 | 1.0105 | 1.0105 | 0.0 | 85.75 Neigh | 0.015316 | 0.015316 | 0.015316 | 0.0 | 1.30 Comm | 0.03564 | 0.03564 | 0.03564 | 0.0 | 3.02 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.06 Other | | 0.116 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54337 ave 54337 max 54337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54337 Ave neighs/atom = 468.422 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 : 46174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46174 -20.751639 -20.751639 -23.365891 34.607519 -43.237176 -61.468016 -20.751639 0 46200 -20.751874 -20.751874 -0.77277825 -0.032207711 -3.0797058 0.79357877 -20.751874 0 46300 -20.751894 -20.751894 0.050950651 0.051537608 0.049424218 0.051890128 -20.751894 0 46400 -20.751894 -20.751894 -0.0019888521 0.00067164483 0.0085203915 -0.015158593 -20.751894 0 46500 -20.751894 -20.751894 -0.0061877246 -0.0015202857 -0.0015415756 -0.015501312 -20.751894 0 46600 -20.751894 -20.751894 0.019953846 0.00097922075 0.026487321 0.032394996 -20.751894 0 46700 -20.751894 -20.751894 0.0026267948 0.0026706803 0.0010659631 0.0041437411 -20.751894 0 46800 -20.751894 -20.751894 0.0011039426 0.002138398 0.0016651368 -0.00049170708 -20.751894 0 46863 -20.751894 -20.751894 -0.0026102778 -0.0048928389 0.0041803007 -0.0071182951 -20.751894 0 Loop time of 1.08038 on 1 procs for 689 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7516392827 -20.7518942602 -20.7518942602 Force two-norm initial, final = 0.107665 1.25321e-05 Force max component initial, final = 0.078178 9.05387e-06 Final line search alpha, max atom move = 1 9.05387e-06 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89082 | 0.89082 | 0.89082 | 0.0 | 82.45 Neigh | 0.024752 | 0.024752 | 0.024752 | 0.0 | 2.29 Comm | 0.035351 | 0.035351 | 0.035351 | 0.0 | 3.27 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.06 Other | | 0.1286 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54361 ave 54361 max 54361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54361 Ave neighs/atom = 468.629 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 : 46863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46863 -20.755243 -20.755243 -12.947326 41.447681 -45.765826 -34.523832 -20.755243 0 46900 -20.755337 -20.755337 -0.16545453 1.1664132 0.87488958 -2.5376664 -20.755337 0 47000 -20.755341 -20.755341 0.023399219 -0.63059957 -0.17723912 0.87803635 -20.755341 0 47100 -20.755341 -20.755341 -0.2620475 -0.59255818 -0.2920679 0.098483566 -20.755341 0 47200 -20.755341 -20.755341 -0.16662685 -0.065996734 -0.40681877 -0.02706505 -20.755341 0 47300 -20.755341 -20.755341 -0.0011068734 -0.0031149716 -0.0012458532 0.0010402044 -20.755341 0 47349 -20.755342 -20.755342 -0.00062422518 -0.0010657755 -0.0036295587 0.0028226586 -20.755342 0 Loop time of 1.23244 on 1 procs for 486 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7552431673 -20.7553415008 -20.7553415008 Force two-norm initial, final = 0.0909609 6.0845e-06 Force max component initial, final = 0.0581963 4.61602e-06 Final line search alpha, max atom move = 1 4.61602e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0208 | 1.0208 | 1.0208 | 0.0 | 82.83 Neigh | 0.0069082 | 0.0069082 | 0.0069082 | 0.0 | 0.56 Comm | 0.059791 | 0.059791 | 0.059791 | 0.0 | 4.85 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.04 Other | | 0.1443 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54385 ave 54385 max 54385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54385 Ave neighs/atom = 468.836 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 : 47349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47349 -20.754274 -20.754274 4.1292164 46.317649 -44.86752 10.937521 -20.754274 0 47400 -20.754311 -20.754311 -1.7061099 -2.0522123 0.81750738 -3.8836248 -20.754311 0 47500 -20.754312 -20.754312 -0.35086309 -0.50505572 -0.10425256 -0.44328099 -20.754312 0 47600 -20.754312 -20.754312 -0.031207001 -0.040392708 0.00071154453 -0.05393984 -20.754312 0 47700 -20.754312 -20.754312 -0.016285939 -0.0026321138 -0.03644835 -0.0097773537 -20.754312 0 47800 -20.754312 -20.754312 0.025385753 0.033082843 -0.018657361 0.061731777 -20.754312 0 47900 -20.754312 -20.754312 -0.0038329992 0.021170368 -0.0081381891 -0.024531177 -20.754312 0 48000 -20.754312 -20.754312 -0.0013697214 0.0001788809 -0.0097502724 0.0054622274 -20.754312 0 48100 -20.754312 -20.754312 -0.012173075 -0.010172883 -0.0089699979 -0.017376343 -20.754312 0 48149 -20.754312 -20.754312 -0.0052772469 -0.00080601091 0.00013213323 -0.015157863 -20.754312 0 Loop time of 1.53942 on 1 procs for 800 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7542741442 -20.7543117829 -20.7543117829 Force two-norm initial, final = 0.08347 1.96351e-05 Force max component initial, final = 0.0588921 1.92727e-05 Final line search alpha, max atom move = 1 1.92727e-05 Iterations, force evaluations = 800 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3247 | 1.3247 | 1.3247 | 0.0 | 86.05 Neigh | 0.0039849 | 0.0039849 | 0.0039849 | 0.0 | 0.26 Comm | 0.072939 | 0.072939 | 0.072939 | 0.0 | 4.74 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.06 Other | | 0.1368 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54377 ave 54377 max 54377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54377 Ave neighs/atom = 468.767 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 : 48149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48149 -20.74736 -20.74736 26.736142 47.945977 -39.799959 72.062408 -20.74736 0 48200 -20.747688 -20.747688 0.59216613 0.60381343 0.67521598 0.49746899 -20.747688 0 48300 -20.747698 -20.747698 0.11500887 0.13658425 0.15008916 0.058353183 -20.747698 0 48400 -20.747699 -20.747699 0.17352278 0.04813465 0.30946011 0.16297357 -20.747699 0 48500 -20.747699 -20.747699 -0.046354264 -0.048469645 -0.025040602 -0.065552543 -20.747699 0 48600 -20.747699 -20.747699 0.0017817437 0.0030295783 0.0028959121 -0.00058025926 -20.747699 0 48643 -20.747699 -20.747699 -0.0042143699 -0.0015392006 -0.0021191671 -0.008984742 -20.747699 0 Loop time of 1.08763 on 1 procs for 494 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7473600867 -20.747698822 -20.747698822 Force two-norm initial, final = 0.124328 1.19858e-05 Force max component initial, final = 0.0916288 1.14235e-05 Final line search alpha, max atom move = 1 1.14235e-05 Iterations, force evaluations = 494 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89008 | 0.89008 | 0.89008 | 0.0 | 81.84 Neigh | 0.017768 | 0.017768 | 0.017768 | 0.0 | 1.63 Comm | 0.054393 | 0.054393 | 0.054393 | 0.0 | 5.00 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.05 Other | | 0.1247 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54572 ave 54572 max 54572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54572 Ave neighs/atom = 470.448 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48643 -20.734721 -20.734721 50.264709 44.74733 -31.465556 137.51235 -20.734721 0 48700 -20.735752 -20.735752 -5.625966 -13.019234 -11.494621 7.6359576 -20.735752 0 48800 -20.735787 -20.735787 -0.40448428 -0.4663315 -0.6244572 -0.12266412 -20.735787 0 48900 -20.735787 -20.735787 0.19676146 -0.24483271 0.32119729 0.51391981 -20.735787 0 49000 -20.735788 -20.735788 -0.007444009 -0.044333687 -0.055070723 0.077072383 -20.735788 0 49100 -20.735788 -20.735788 0.0052897617 0.011129533 0.0013847633 0.0033549891 -20.735788 0 49200 -20.735788 -20.735788 0.00083160816 0.0014587335 0.00067470217 0.00036138881 -20.735788 0 49300 -20.735788 -20.735788 0.00091345437 0.00077193774 0.0014858375 0.00048258786 -20.735788 0 49356 -20.735788 -20.735788 -3.3328005e-06 -4.1731873e-05 2.3794675e-05 7.9387967e-06 -20.735788 0 Loop time of 2.016 on 1 procs for 713 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7347208027 -20.7357878629 -20.7357878629 Force two-norm initial, final = 0.195149 7.18176e-08 Force max component initial, final = 0.174884 5.30891e-08 Final line search alpha, max atom move = 1 5.30891e-08 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7184 | 1.7184 | 1.7184 | 0.0 | 85.24 Neigh | 0.042303 | 0.042303 | 0.042303 | 0.0 | 2.10 Comm | 0.062659 | 0.062659 | 0.062659 | 0.0 | 3.11 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.04 Other | | 0.1917 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7788 ave 7788 max 7788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54552 ave 54552 max 54552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54552 Ave neighs/atom = 470.276 Neighbor list builds = 45 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 : 49356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49356 -20.718233 -20.718233 67.683644 35.881428 -22.587587 189.75709 -20.718233 0 49400 -20.720017 -20.720017 3.8471329 4.7585497 3.955015 2.8278339 -20.720017 0 49500 -20.720128 -20.720128 -0.027022858 -0.1448585 0.03018655 0.033603371 -20.720128 0 49600 -20.720128 -20.720128 0.027955752 0.1190342 -0.13350663 0.098339683 -20.720128 0 49700 -20.720128 -20.720128 -0.018989123 -0.044534239 -0.050291171 0.037858042 -20.720128 0 49792 -20.720128 -20.720128 2.7520967e-05 1.4512898e-05 -3.0691218e-05 9.8741221e-05 -20.720128 0 Loop time of 0.830414 on 1 procs for 436 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7182327932 -20.7201282104 -20.7201282104 Force two-norm initial, final = 0.257141 1.20075e-06 Force max component initial, final = 0.241416 2.75455e-07 Final line search alpha, max atom move = 0.5 1.37727e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68853 | 0.68853 | 0.68853 | 0.0 | 82.91 Neigh | 0.040227 | 0.040227 | 0.040227 | 0.0 | 4.84 Comm | 0.024161 | 0.024161 | 0.024161 | 0.0 | 2.91 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.05 Other | | 0.07696 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54516 ave 54516 max 54516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54516 Ave neighs/atom = 469.966 Neighbor list builds = 37 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49792 -20.700259 -20.700259 77.701365 25.326264 -14.466689 222.24452 -20.700259 0 49800 -20.701947 -20.701947 -28.480469 -71.579301 -19.952788 6.0906829 -20.701947 0 49900 -20.702707 -20.702707 1.2457378 5.8475663 -0.16034372 -1.9500092 -20.702707 0 50000 -20.702712 -20.702712 -0.38693917 -0.43475679 -0.13092226 -0.59513845 -20.702712 0 50100 -20.702712 -20.702712 0.19998005 -0.070489793 0.32633079 0.34409915 -20.702712 0 50200 -20.702712 -20.702712 -0.018141142 -0.052723943 0.054214604 -0.055914087 -20.702712 0 50300 -20.702712 -20.702712 -0.00013343816 0.00081618994 -0.00045168984 -0.00076481458 -20.702712 0 50400 -20.702712 -20.702712 -1.9719935e-06 -1.1883093e-06 -1.5346344e-07 -4.5742078e-06 -20.702712 0 50498 -20.702712 -20.702712 -5.9634558e-10 -1.1968316e-09 -1.7945675e-08 1.735347e-08 -20.702712 0 Loop time of 1.98609 on 1 procs for 706 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7002587208 -20.7027122516 -20.7027122516 Force two-norm initial, final = 0.296468 1.26406e-10 Force max component initial, final = 0.282891 2.87486e-11 Final line search alpha, max atom move = 0.5 1.43743e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6399 | 1.6399 | 1.6399 | 0.0 | 82.57 Neigh | 0.041648 | 0.041648 | 0.041648 | 0.0 | 2.10 Comm | 0.057687 | 0.057687 | 0.057687 | 0.0 | 2.90 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.04 Other | | 0.246 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54501 ave 54501 max 54501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54501 Ave neighs/atom = 469.836 Neighbor list builds = 33 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50498 -20.682629 -20.682629 78.621301 13.670045 -8.6890589 230.88292 -20.682629 0 50500 -20.682806 -20.682806 5.1398364 23.899777 28.771335 -37.251604 -20.682806 0 50600 -20.685202 -20.685202 2.4149569 2.3694313 1.9572252 2.9182142 -20.685202 0 50700 -20.685207 -20.685207 -0.060230157 0.54757711 -0.83495221 0.10668463 -20.685207 0 50800 -20.685208 -20.685208 0.00031919415 0.018349754 -0.012169369 -0.0052228028 -20.685208 0 50900 -20.685208 -20.685208 -0.00040034686 -0.00017188907 0.00040024948 -0.001429401 -20.685208 0 51000 -20.685208 -20.685208 0.0018343925 0.0040589084 0.0084634491 -0.0070191801 -20.685208 0 51100 -20.685208 -20.685208 -0.0031206545 -0.0028108613 -0.0030754997 -0.0034756025 -20.685208 0 51135 -20.685208 -20.685208 -0.0027902395 -0.0024284713 -0.0028359257 -0.0031063216 -20.685208 0 Loop time of 1.57437 on 1 procs for 637 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.68262911 -20.6852076073 -20.6852076073 Force two-norm initial, final = 0.306155 6.71595e-06 Force max component initial, final = 0.294063 3.95602e-06 Final line search alpha, max atom move = 1 3.95602e-06 Iterations, force evaluations = 637 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.227 | 1.227 | 1.227 | 0.0 | 77.93 Neigh | 0.11313 | 0.11313 | 0.11313 | 0.0 | 7.19 Comm | 0.06175 | 0.06175 | 0.06175 | 0.0 | 3.92 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.05 Other | | 0.1716 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54497 ave 54497 max 54497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54497 Ave neighs/atom = 469.802 Neighbor list builds = 41 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 : 51135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51135 -20.666308 -20.666308 75.395172 5.4722052 -4.5301279 225.24344 -20.666308 0 51200 -20.668668 -20.668668 1.5860651 1.2785499 1.7284779 1.7511675 -20.668668 0 51300 -20.668701 -20.668701 0.60901801 0.90462345 0.67266553 0.24976505 -20.668701 0 51400 -20.668702 -20.668702 0.54910472 0.49873955 0.12037192 1.0282027 -20.668702 0 51500 -20.668703 -20.668703 0.053526002 -0.028829306 0.46350384 -0.27409652 -20.668703 0 51600 -20.668704 -20.668704 -0.015306422 -0.059075134 0.0559945 -0.042838632 -20.668704 0 51700 -20.668704 -20.668704 -0.025078566 -0.025321312 -0.0039454222 -0.045968964 -20.668704 0 51800 -20.668704 -20.668704 -0.0027729646 -0.014437083 0.018903826 -0.012785637 -20.668704 0 51833 -20.668704 -20.668704 0.0012370618 0.0057538969 0.0017228856 -0.003765597 -20.668704 0 Loop time of 1.0788 on 1 procs for 698 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6663076699 -20.668703726 -20.668703726 Force two-norm initial, final = 0.297896 1.17341e-05 Force max component initial, final = 0.287062 7.33854e-06 Final line search alpha, max atom move = 1 7.33854e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87195 | 0.87195 | 0.87195 | 0.0 | 80.83 Neigh | 0.059513 | 0.059513 | 0.059513 | 0.0 | 5.52 Comm | 0.039295 | 0.039295 | 0.039295 | 0.0 | 3.64 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.07 Other | | 0.1071 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54457 ave 54457 max 54457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54457 Ave neighs/atom = 469.457 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 : 51833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51833 -20.651736 -20.651736 68.435782 -0.96511737 -2.1819355 208.4544 -20.651736 0 51900 -20.653703 -20.653703 12.440495 2.8461046 3.9227951 30.552586 -20.653703 0 52000 -20.653777 -20.653777 0.034347665 0.20515527 0.15815613 -0.26026841 -20.653777 0 52100 -20.653778 -20.653778 0.18067352 -0.059530892 0.39639413 0.20515732 -20.653778 0 52200 -20.653778 -20.653778 0.054142071 -0.083894688 0.033358337 0.21296256 -20.653778 0 52300 -20.653778 -20.653778 0.02003516 0.014473491 0.013595309 0.032036679 -20.653778 0 52400 -20.653778 -20.653778 0.0021777855 0.0024478305 0.0029084932 0.0011770327 -20.653778 0 52500 -20.653778 -20.653778 2.0408543e-05 3.4050625e-05 3.9611398e-05 -1.2436395e-05 -20.653778 0 52539 -20.653778 -20.653778 -2.970034e-07 -2.5120549e-07 -4.2565967e-07 -2.1414504e-07 -20.653778 0 Loop time of 1.19433 on 1 procs for 706 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6517360967 -20.6537779915 -20.6537779915 Force two-norm initial, final = 0.27546 2.88512e-08 Force max component initial, final = 0.265833 7.88968e-09 Final line search alpha, max atom move = 0.5 3.94484e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98608 | 0.98608 | 0.98608 | 0.0 | 82.56 Neigh | 0.0485 | 0.0485 | 0.0485 | 0.0 | 4.06 Comm | 0.051069 | 0.051069 | 0.051069 | 0.0 | 4.28 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.07 Other | | 0.1078 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54419 ave 54419 max 54419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54419 Ave neighs/atom = 469.129 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 : 52539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52539 -20.63905 -20.63905 60.569415 -4.4161195 -0.75938135 186.88375 -20.63905 0 52600 -20.640656 -20.640656 -2.4137046 -1.4051364 -4.0082241 -1.8277533 -20.640656 0 52700 -20.640685 -20.640685 0.03367147 0.014615401 -0.42813504 0.51453404 -20.640685 0 52800 -20.640686 -20.640686 -0.020423366 -0.016753759 -0.015161731 -0.029354608 -20.640686 0 52900 -20.640686 -20.640686 0.010770144 0.0060797102 0.013923485 0.012307238 -20.640686 0 53000 -20.640686 -20.640686 0.00075294927 0.0017021973 0.0011748732 -0.00061822269 -20.640686 0 53100 -20.640686 -20.640686 0.00052402124 0.00053759583 0.00069938499 0.00033508291 -20.640686 0 53200 -20.640686 -20.640686 0.00019395742 8.5266255e-06 0.00016032622 0.00041301942 -20.640686 0 53300 -20.640686 -20.640686 1.3565538e-05 6.785065e-05 -1.9798458e-05 -7.3555774e-06 -20.640686 0 53400 -20.640686 -20.640686 1.6037612e-07 9.1396686e-07 -3.3888495e-07 -9.3953547e-08 -20.640686 0 53487 -20.640686 -20.640686 7.8550729e-09 -1.6488482e-08 -4.7078707e-09 4.4761571e-08 -20.640686 0 Loop time of 1.49282 on 1 procs for 948 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 = -20.6390501161 -20.6406856588 -20.6406856588 Force two-norm initial, final = 0.246873 6.34246e-11 Force max component initial, final = 0.238469 5.71162e-11 Final line search alpha, max atom move = 1 5.71162e-11 Iterations, force evaluations = 948 1893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2306 | 1.2306 | 1.2306 | 0.0 | 82.43 Neigh | 0.071516 | 0.071516 | 0.071516 | 0.0 | 4.79 Comm | 0.049252 | 0.049252 | 0.049252 | 0.0 | 3.30 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.06 Other | | 0.1403 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54339 ave 54339 max 54339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54339 Ave neighs/atom = 468.44 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 : 53487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53487 -20.628221 -20.628221 51.994344 -6.9687204 -0.10368348 163.05544 -20.628221 0 53500 -20.629228 -20.629228 16.81122 21.185748 13.455769 15.792143 -20.629228 0 53600 -20.629467 -20.629467 0.10087344 0.072081527 0.19932559 0.03121319 -20.629467 0 53700 -20.629468 -20.629468 -0.0024954765 0.12987852 0.080886411 -0.21825136 -20.629468 0 53800 -20.629468 -20.629468 0.046944091 -0.13814753 0.14298377 0.13599603 -20.629468 0 53900 -20.629468 -20.629468 0.033470248 0.040147057 0.15835686 -0.098093175 -20.629468 0 54000 -20.629468 -20.629468 -0.027078512 -0.065677122 -0.036599464 0.021041051 -20.629468 0 54100 -20.629468 -20.629468 0.0014864658 0.0041521708 0.0051950358 -0.0048878093 -20.629468 0 54184 -20.629468 -20.629468 0.00027134203 0.0008334304 0.00081252217 -0.00083192647 -20.629468 0 Loop time of 1.37404 on 1 procs for 697 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.628221262 -20.6294684129 -20.6294684129 Force two-norm initial, final = 0.215403 2.0293e-06 Force max component initial, final = 0.208179 1.06467e-06 Final line search alpha, max atom move = 1 1.06467e-06 Iterations, force evaluations = 697 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1102 | 1.1102 | 1.1102 | 0.0 | 80.80 Neigh | 0.086564 | 0.086564 | 0.086564 | 0.0 | 6.30 Comm | 0.040597 | 0.040597 | 0.040597 | 0.0 | 2.95 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.06 Other | | 0.1357 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54262 ave 54262 max 54262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54262 Ave neighs/atom = 467.776 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 : 54184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54184 -20.619173 -20.619173 43.205765 -8.1467837 0.44592995 137.31815 -20.619173 0 54200 -20.61996 -20.61996 -6.3465959 -27.558454 7.4720039 1.0466625 -20.61996 0 54300 -20.620071 -20.620071 -0.14902646 -0.73665131 0.0077853417 0.2817866 -20.620071 0 54400 -20.620071 -20.620071 -0.047838921 -0.1634658 0.013236673 0.0067123648 -20.620071 0 54500 -20.620071 -20.620071 -0.0053819814 -0.012911224 -0.002275807 -0.0009589132 -20.620071 0 54600 -20.620071 -20.620071 -0.00023737141 0.0056612101 -0.0053910258 -0.0009822986 -20.620071 0 54700 -20.620071 -20.620071 0.0018215587 0.0038259531 8.9871302e-05 0.0015488517 -20.620071 0 54800 -20.620071 -20.620071 0.00038058685 0.00028680109 0.0019872659 -0.0011323064 -20.620071 0 54900 -20.620071 -20.620071 0.00081254826 0.0015555856 0.00023899738 0.00064306183 -20.620071 0 55000 -20.620071 -20.620071 -0.00012394323 -0.00022158958 -7.8129586e-05 -7.2110528e-05 -20.620071 0 55100 -20.620071 -20.620071 5.9122618e-06 5.416903e-05 -2.706699e-05 -9.3652546e-06 -20.620071 0 55200 -20.620071 -20.620071 2.5829785e-07 -2.6006219e-07 6.4685738e-07 3.8809836e-07 -20.620071 0 55300 -20.620071 -20.620071 1.0858243e-07 2.9343563e-09 2.921377e-07 3.0675225e-08 -20.620071 0 55360 -20.620071 -20.620071 3.935169e-08 3.8103746e-08 7.6054239e-08 3.8970853e-09 -20.620071 0 Loop time of 3.21364 on 1 procs for 1176 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6191726454 -20.6200712751 -20.6200712751 Force two-norm initial, final = 0.181549 1.19278e-10 Force max component initial, final = 0.175407 9.71867e-11 Final line search alpha, max atom move = 1 9.71867e-11 Iterations, force evaluations = 1176 2349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7147 | 2.7147 | 2.7147 | 0.0 | 84.47 Neigh | 0.039964 | 0.039964 | 0.039964 | 0.0 | 1.24 Comm | 0.093341 | 0.093341 | 0.093341 | 0.0 | 2.90 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.01 Modify | 0.0013404 | 0.0013404 | 0.0013404 | 0.0 | 0.04 Other | | 0.3639 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54236 ave 54236 max 54236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54236 Ave neighs/atom = 467.552 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 : 55360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55360 -20.611793 -20.611793 34.859935 -8.3193945 0.30772653 112.59147 -20.611793 0 55400 -20.612365 -20.612365 1.7243916 1.4165323 2.0067062 1.7499363 -20.612365 0 55500 -20.612399 -20.612399 -1.0135149 -0.73240529 -0.70127255 -1.6068668 -20.612399 0 55600 -20.612402 -20.612402 0.18289221 1.4425714 0.16536732 -1.0592621 -20.612402 0 55700 -20.612404 -20.612404 0.35783002 -0.067959708 0.70038915 0.44106063 -20.612404 0 55800 -20.612405 -20.612405 -0.058328625 0.37156814 -0.28391896 -0.26263506 -20.612405 0 55900 -20.612405 -20.612405 -0.005182963 0.00614452 -0.049402009 0.0277086 -20.612405 0 56000 -20.612405 -20.612405 0.042801876 0.049009305 0.017243707 0.062152615 -20.612405 0 56100 -20.612405 -20.612405 0.0032953576 0.004414387 0.0062826504 -0.00081096458 -20.612405 0 56200 -20.612405 -20.612405 0.0003062846 0.00039315332 0.00016069416 0.00036500631 -20.612405 0 56300 -20.612405 -20.612405 2.6481617e-05 -9.8667291e-06 3.9682626e-05 4.9628955e-05 -20.612405 0 56400 -20.612405 -20.612405 -3.706548e-07 -6.8959103e-06 -5.5141784e-06 1.1298124e-05 -20.612405 0 56500 -20.612405 -20.612405 -2.7670938e-06 -1.7251973e-06 -3.6612176e-06 -2.9148666e-06 -20.612405 0 56600 -20.612405 -20.612405 -1.8142036e-10 -1.7861941e-08 -1.3192654e-08 3.0510335e-08 -20.612405 0 56630 -20.612405 -20.612405 2.5941788e-08 1.0837561e-08 1.9846941e-08 4.7140861e-08 -20.612405 0 Loop time of 2.58066 on 1 procs for 1270 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6117933784 -20.6124052521 -20.6124052521 Force two-norm initial, final = 0.14897 6.71981e-11 Force max component initial, final = 0.143883 6.02425e-11 Final line search alpha, max atom move = 1 6.02425e-11 Iterations, force evaluations = 1270 2538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1257 | 2.1257 | 2.1257 | 0.0 | 82.37 Neigh | 0.046532 | 0.046532 | 0.046532 | 0.0 | 1.80 Comm | 0.092335 | 0.092335 | 0.092335 | 0.0 | 3.58 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.01 Modify | 0.0016797 | 0.0016797 | 0.0016797 | 0.0 | 0.07 Other | | 0.314 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54190 ave 54190 max 54190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54190 Ave neighs/atom = 467.155 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56630 -20.605988 -20.605988 27.284646 -7.3207736 0.41276189 88.76195 -20.605988 0 56700 -20.606368 -20.606368 0.53999868 -0.46191233 2.258775 -0.17686661 -20.606368 0 56800 -20.606374 -20.606374 0.040213835 -0.0057393707 0.11049257 0.015888308 -20.606374 0 56900 -20.606374 -20.606374 0.01487508 0.060775029 -0.031279758 0.015129967 -20.606374 0 57000 -20.606374 -20.606374 0.0063718174 0.0049849707 0.0052694619 0.0088610196 -20.606374 0 57100 -20.606374 -20.606374 5.0866984e-06 -1.3428257e-05 2.2683675e-05 6.0046769e-06 -20.606374 0 57200 -20.606374 -20.606374 -1.1385952e-07 6.1683778e-08 -6.6919735e-08 -3.3634261e-07 -20.606374 0 57300 -20.606374 -20.606374 -1.2151698e-09 -4.261544e-09 -6.1493777e-10 1.2309723e-09 -20.606374 0 57380 -20.606374 -20.606374 -1.373494e-09 -4.424807e-10 -2.9598741e-09 -7.1812714e-10 -20.606374 0 Loop time of 1.39728 on 1 procs for 750 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 = -20.6059881205 -20.6063741347 -20.6063741347 Force two-norm initial, final = 0.117502 4.08623e-12 Force max component initial, final = 0.113471 3.78481e-12 Final line search alpha, max atom move = 1 3.78481e-12 Iterations, force evaluations = 750 1497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1711 | 1.1711 | 1.1711 | 0.0 | 83.82 Neigh | 0.025455 | 0.025455 | 0.025455 | 0.0 | 1.82 Comm | 0.055459 | 0.055459 | 0.055459 | 0.0 | 3.97 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.07 Other | | 0.1441 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54198 ave 54198 max 54198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54198 Ave neighs/atom = 467.224 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 : 57380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57380 -20.601677 -20.601677 19.936355 -5.8374193 0.24010066 65.406383 -20.601677 0 57400 -20.60187 -20.60187 -0.99845229 -0.72013592 -1.8701198 -0.40510115 -20.60187 0 57500 -20.601893 -20.601893 0.0081593246 0.020759228 -0.050416913 0.054135659 -20.601893 0 57600 -20.601893 -20.601893 0.0036291592 0.0068335966 0.0034091947 0.00064468633 -20.601893 0 57700 -20.601893 -20.601893 0.0039051863 0.0054958461 0.0059258145 0.00029389832 -20.601893 0 57800 -20.601893 -20.601893 0.00011143793 0.0004084552 -0.0017552863 0.0016811448 -20.601893 0 57900 -20.601893 -20.601893 0.00018177892 0.00016544163 0.00024315809 0.00013673702 -20.601893 0 58000 -20.601893 -20.601893 -1.5553166e-05 -2.9262746e-05 2.875652e-05 -4.6153271e-05 -20.601893 0 58086 -20.601893 -20.601893 5.7366063e-10 -2.392641e-08 2.9161167e-08 -3.5137749e-09 -20.601893 0 Loop time of 1.30193 on 1 procs for 706 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6016773474 -20.6018930089 -20.6018930089 Force two-norm initial, final = 0.0866635 4.06765e-10 Force max component initial, final = 0.0836382 7.94155e-11 Final line search alpha, max atom move = 0.5 3.97077e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1018 | 1.1018 | 1.1018 | 0.0 | 84.63 Neigh | 0.015604 | 0.015604 | 0.015604 | 0.0 | 1.20 Comm | 0.044216 | 0.044216 | 0.044216 | 0.0 | 3.40 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.07 Other | | 0.1392 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54185 ave 54185 max 54185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54185 Ave neighs/atom = 467.112 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 : 58086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58086 -20.598798 -20.598798 13.620272 -3.5526165 0.51199213 43.90144 -20.598798 0 58100 -20.598881 -20.598881 -11.974387 -14.856676 -7.6210001 -13.445484 -20.598881 0 58200 -20.598897 -20.598897 0.030593803 0.20831921 -0.07730797 -0.039229836 -20.598897 0 58300 -20.598897 -20.598897 0.002900263 0.03818897 0.027151121 -0.056639302 -20.598897 0 58400 -20.598897 -20.598897 0.017945882 0.0062393189 0.029185452 0.018412873 -20.598897 0 58500 -20.598897 -20.598897 -0.012408346 -0.014630674 -0.013340103 -0.0092542602 -20.598897 0 58600 -20.598897 -20.598897 -0.0020559425 -0.003906797 -0.0023872307 0.00012620019 -20.598897 0 58700 -20.598897 -20.598897 -0.0001624161 -0.00080733278 -0.00084312661 0.0011632111 -20.598897 0 58761 -20.598897 -20.598897 -0.00017831284 0.00020797259 -2.902701e-06 -0.0007400084 -20.598897 0 Loop time of 1.55642 on 1 procs for 675 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.5987980925 -20.5988968134 -20.5988968134 Force two-norm initial, final = 0.058125 1.13651e-06 Force max component initial, final = 0.056151 9.46495e-07 Final line search alpha, max atom move = 1 9.46495e-07 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3278 | 1.3278 | 1.3278 | 0.0 | 85.31 Neigh | 0.014699 | 0.014699 | 0.014699 | 0.0 | 0.94 Comm | 0.057946 | 0.057946 | 0.057946 | 0.0 | 3.72 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.05 Other | | 0.155 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54161 ave 54161 max 54161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54161 Ave neighs/atom = 466.905 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 : 58761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58761 -20.59731 -20.59731 6.6284912 -1.9406955 -0.31901183 22.145181 -20.59731 0 58800 -20.597336 -20.597336 -0.18176663 -0.34370285 -0.28825142 0.086654373 -20.597336 0 58900 -20.597337 -20.597337 -0.10051409 0.001205634 -0.27164452 -0.031103386 -20.597337 0 59000 -20.597337 -20.597337 -0.04276379 -0.0040092945 -0.04345071 -0.080831367 -20.597337 0 59100 -20.597337 -20.597337 -0.0010084325 0.0018986672 0.00026598369 -0.0051899486 -20.597337 0 59200 -20.597337 -20.597337 0.0017953619 0.011094072 -0.0029232062 -0.0027847798 -20.597337 0 59300 -20.597337 -20.597337 0.00087568824 0.0013932433 -0.00078748317 0.0020213046 -20.597337 0 59348 -20.597337 -20.597337 -0.00011725634 0.00020681323 0.00030310436 -0.00086168663 -20.597337 0 Loop time of 1.07442 on 1 procs for 587 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.5973095542 -20.5973369853 -20.5973369853 Force two-norm initial, final = 0.0294141 1.28364e-06 Force max component initial, final = 0.0283285 1.10229e-06 Final line search alpha, max atom move = 1 1.10229e-06 Iterations, force evaluations = 587 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88648 | 0.88648 | 0.88648 | 0.0 | 82.51 Neigh | 0.0080545 | 0.0080545 | 0.0080545 | 0.0 | 0.75 Comm | 0.048326 | 0.048326 | 0.048326 | 0.0 | 4.50 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.09 Other | | 0.1304 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54158 ave 54158 max 54158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54158 Ave neighs/atom = 466.879 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 : 59348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59348 -20.597184 -20.597184 0.8039829 0.31967086 -0.19896548 2.2912433 -20.597184 0 59400 -20.597185 -20.597185 0.027726033 0.060655717 0.21096235 -0.18843997 -20.597185 0 59500 -20.597185 -20.597185 -0.0025259753 -0.0078838229 -0.00097497308 0.0012808702 -20.597185 0 59600 -20.597185 -20.597185 -0.00017773217 -0.00051566337 0.00039149584 -0.00040902897 -20.597185 0 59700 -20.597185 -20.597185 -3.4676867e-07 -9.2077588e-08 7.7605219e-07 -1.7242806e-06 -20.597185 0 59703 -20.597185 -20.597185 1.0090003e-08 3.9741965e-08 3.1734392e-09 -1.2645394e-08 -20.597185 0 Loop time of 0.685443 on 1 procs for 355 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.5971835163 -20.5971854792 -20.5971854792 Force two-norm initial, final = 0.00356006 4.07433e-09 Force max component initial, final = 0.00293122 9.31574e-10 Final line search alpha, max atom move = 0.5 4.65787e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58621 | 0.58621 | 0.58621 | 0.0 | 85.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020155 | 0.020155 | 0.020155 | 0.0 | 2.94 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.06 Other | | 0.07858 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54159 ave 54159 max 54159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54159 Ave neighs/atom = 466.888 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 : 59703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59703 -20.598419 -20.598419 -5.5049455 1.4956723 -0.35746132 -17.653047 -20.598419 0 59800 -20.598437 -20.598437 0.14597627 0.084317927 0.16928895 0.18432194 -20.598437 0 59889 -20.598437 -20.598437 -0.00030320229 -0.00073909465 -0.00032216529 0.00015165307 -20.598437 0 Loop time of 0.299619 on 1 procs for 186 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 = -20.5984188889 -20.5984371781 -20.5984371781 Force two-norm initial, final = 0.02344 2.22864e-06 Force max component initial, final = 0.022584 9.45478e-07 Final line search alpha, max atom move = 1 9.45478e-07 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25237 | 0.25237 | 0.25237 | 0.0 | 84.23 Neigh | 0.0035481 | 0.0035481 | 0.0035481 | 0.0 | 1.18 Comm | 0.010648 | 0.010648 | 0.010648 | 0.0 | 3.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.01 Modify | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.07 Other | | 0.03282 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54144 ave 54144 max 54144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54144 Ave neighs/atom = 466.759 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 : 59889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59889 -20.601036 -20.601036 -11.647048 2.9760661 -0.71383939 -37.203371 -20.601036 0 59900 -20.601097 -20.601097 3.9530217 -4.0362296 5.8084862 10.086809 -20.601097 0 60000 -20.601112 -20.601112 0.020003326 -0.49208207 1.4387403 -0.88664829 -20.601112 0 60100 -20.601113 -20.601113 0.0034448433 0.19923593 -0.2339894 0.045088003 -20.601113 0 60200 -20.601113 -20.601113 -0.061065308 -0.29381256 0.11572338 -0.0051067518 -20.601113 0 60300 -20.601113 -20.601113 -0.015073339 -0.02528277 -0.016863639 -0.0030736087 -20.601113 0 60400 -20.601113 -20.601113 0.020026322 0.030574515 0.015698506 0.013805945 -20.601113 0 60500 -20.601113 -20.601113 -0.0048869348 -0.0081559525 -0.0046967286 -0.0018081232 -20.601113 0 60595 -20.601113 -20.601113 -2.7073769e-06 -2.4199795e-06 -6.6529016e-06 9.507503e-07 -20.601113 0 Loop time of 1.16685 on 1 procs for 706 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6010364582 -20.6011131666 -20.6011131666 Force two-norm initial, final = 0.0492621 4.24252e-07 Force max component initial, final = 0.0475921 1.00881e-07 Final line search alpha, max atom move = 0.5 5.04407e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99359 | 0.99359 | 0.99359 | 0.0 | 85.15 Neigh | 0.012041 | 0.012041 | 0.012041 | 0.0 | 1.03 Comm | 0.039662 | 0.039662 | 0.039662 | 0.0 | 3.40 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.07 Other | | 0.1206 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54137 ave 54137 max 54137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54137 Ave neighs/atom = 466.698 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60595 -20.605087 -20.605087 -17.433726 4.4465708 -0.44442611 -56.303322 -20.605087 0 60600 -20.605199 -20.605199 -23.884943 -15.190502 -15.155505 -41.308822 -20.605199 0 60700 -20.605263 -20.605263 -1.1587738 -0.75526699 -1.0076888 -1.7133656 -20.605263 0 60800 -20.605264 -20.605264 0.090351236 -0.053796002 -0.48467862 0.80952833 -20.605264 0 60900 -20.605264 -20.605264 -0.18346941 -0.22538146 0.11678576 -0.44181255 -20.605264 0 61000 -20.605264 -20.605264 0.020775242 0.11944263 -0.061571379 0.0044544707 -20.605264 0 61100 -20.605264 -20.605264 -0.032069844 -0.013833554 -0.047474496 -0.034901481 -20.605264 0 61200 -20.605264 -20.605264 -0.048748789 -0.053306003 -0.046866616 -0.046073748 -20.605264 0 61300 -20.605264 -20.605264 3.2655416e-05 -8.8513183e-05 0.00031252283 -0.0001260434 -20.605264 0 61400 -20.605264 -20.605264 0.0030016599 0.0021698006 -0.00082649264 0.0076616719 -20.605264 0 61500 -20.605264 -20.605264 0.00029295701 0.00011405274 -4.2295498e-05 0.00080711378 -20.605264 0 61600 -20.605264 -20.605264 7.5343809e-06 5.7800719e-06 7.4945517e-06 9.3285191e-06 -20.605264 0 61700 -20.605264 -20.605264 2.4528356e-08 -4.0699934e-08 -4.9685448e-07 6.1113948e-07 -20.605264 0 61769 -20.605264 -20.605264 -2.2270239e-08 -1.8047889e-08 -3.0863752e-08 -1.7899076e-08 -20.605264 0 Loop time of 2.11951 on 1 procs for 1174 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6050873488 -20.605264424 -20.605264424 Force two-norm initial, final = 0.0745144 8.98574e-11 Force max component initial, final = 0.0720159 3.94697e-11 Final line search alpha, max atom move = 0.5 1.97348e-11 Iterations, force evaluations = 1174 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8301 | 1.8301 | 1.8301 | 0.0 | 86.35 Neigh | 0.012294 | 0.012294 | 0.012294 | 0.0 | 0.58 Comm | 0.065177 | 0.065177 | 0.065177 | 0.0 | 3.08 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.01 Modify | 0.0013623 | 0.0013623 | 0.0013623 | 0.0 | 0.06 Other | | 0.2102 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54154 ave 54154 max 54154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54154 Ave neighs/atom = 466.845 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 : 61769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61769 -20.610627 -20.610627 -23.285786 5.7426376 -0.43127791 -75.168718 -20.610627 0 61800 -20.610922 -20.610922 -1.016688 -0.50209014 -2.3524058 -0.19556807 -20.610922 0 61900 -20.610945 -20.610945 -0.88394616 -0.87441689 -1.0402643 -0.73715724 -20.610945 0 62000 -20.610946 -20.610946 -0.10745948 -0.1428493 -0.60733546 0.42780631 -20.610946 0 62100 -20.610946 -20.610946 0.012044191 -0.012121664 0.35848761 -0.31023338 -20.610946 0 62200 -20.610947 -20.610947 -0.010577015 0.012622537 -0.020393302 -0.023960279 -20.610947 0 62300 -20.610947 -20.610947 0.0028925428 -0.0072612733 0.0089225718 0.0070163298 -20.610947 0 62400 -20.610947 -20.610947 -0.00040268552 0.00021175174 -0.000882557 -0.0005372513 -20.610947 0 62500 -20.610947 -20.610947 -7.0827839e-05 -6.7302841e-05 -1.2317077e-05 -0.0001328636 -20.610947 0 62600 -20.610947 -20.610947 -8.2269977e-08 -2.1305671e-05 -1.6558275e-06 2.2714689e-05 -20.610947 0 62700 -20.610947 -20.610947 2.3230571e-06 2.118991e-06 4.4025252e-06 4.4765513e-07 -20.610947 0 62800 -20.610947 -20.610947 -2.4725378e-07 -1.8975405e-07 -2.9354454e-07 -2.5846276e-07 -20.610947 0 62888 -20.610947 -20.610947 3.0224111e-10 1.0435734e-09 -1.4816102e-10 1.1310943e-11 -20.610947 0 Loop time of 2.01986 on 1 procs for 1119 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6106265255 -20.610947318 -20.610947318 Force two-norm initial, final = 0.0994591 3.42118e-12 Force max component initial, final = 0.0961264 1.33413e-12 Final line search alpha, max atom move = 0.5 6.67067e-13 Iterations, force evaluations = 1119 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6656 | 1.6656 | 1.6656 | 0.0 | 82.46 Neigh | 0.019049 | 0.019049 | 0.019049 | 0.0 | 0.94 Comm | 0.060213 | 0.060213 | 0.060213 | 0.0 | 2.98 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.01 Modify | 0.0012391 | 0.0012391 | 0.0012391 | 0.0 | 0.06 Other | | 0.2735 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54147 ave 54147 max 54147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54147 Ave neighs/atom = 466.784 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 : 62888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62888 -20.617732 -20.617732 -29.180293 6.5908141 -0.071489002 -94.060203 -20.617732 0 62900 -20.618136 -20.618136 -1.9891634 -1.9796248 0.7794551 -4.7673206 -20.618136 0 63000 -20.618241 -20.618241 0.053886018 -0.21196064 0.33317907 0.040439627 -20.618241 0 63100 -20.618241 -20.618241 0.020334723 -0.25319792 -0.12610042 0.44030251 -20.618241 0 63200 -20.618242 -20.618242 -0.067083902 -0.022339074 -0.15515656 -0.023756076 -20.618242 0 63285 -20.618242 -20.618242 0.007825549 0.0083403844 0.0058078922 0.0093283703 -20.618242 0 Loop time of 0.78851 on 1 procs for 397 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6177315046 -20.6182415902 -20.6182415902 Force two-norm initial, final = 0.124388 1.89966e-05 Force max component initial, final = 0.120252 1.19259e-05 Final line search alpha, max atom move = 1 1.19259e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63095 | 0.63095 | 0.63095 | 0.0 | 80.02 Neigh | 0.024169 | 0.024169 | 0.024169 | 0.0 | 3.07 Comm | 0.042754 | 0.042754 | 0.042754 | 0.0 | 5.42 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.06 Other | | 0.09007 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54189 ave 54189 max 54189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54189 Ave neighs/atom = 467.147 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 : 63285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63285 -20.6265 -20.6265 -35.329602 6.8211511 -0.36440058 -112.44556 -20.6265 0 63300 -20.627112 -20.627112 31.09123 32.043171 41.134323 20.096197 -20.627112 0 63400 -20.627242 -20.627242 1.8656551 2.1402946 2.1336643 1.3230065 -20.627242 0 63500 -20.627244 -20.627244 -1.4213419 -1.4473271 -1.8069824 -1.0097163 -20.627244 0 63600 -20.627245 -20.627245 -0.29695803 -0.26091808 -0.39897264 -0.23098337 -20.627245 0 63700 -20.627245 -20.627245 -0.013177623 0.015540951 -0.036011162 -0.019062657 -20.627245 0 63800 -20.627245 -20.627245 0.00014803841 0.022981377 0.0030295209 -0.025566783 -20.627245 0 63856 -20.627245 -20.627245 0.00023241055 0.0010861339 0.0011658051 -0.0015547074 -20.627245 0 Loop time of 1.05491 on 1 procs for 571 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.626500163 -20.6272453728 -20.6272453728 Force two-norm initial, final = 0.148643 3.43677e-06 Force max component initial, final = 0.143708 1.98694e-06 Final line search alpha, max atom move = 1 1.98694e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87581 | 0.87581 | 0.87581 | 0.0 | 83.02 Neigh | 0.041059 | 0.041059 | 0.041059 | 0.0 | 3.89 Comm | 0.032412 | 0.032412 | 0.032412 | 0.0 | 3.07 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.06 Other | | 0.1049 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54209 ave 54209 max 54209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54209 Ave neighs/atom = 467.319 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 : 63856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63856 -20.637023 -20.637023 -41.510452 5.9534307 -0.020688916 -130.4641 -20.637023 0 63900 -20.637974 -20.637974 -3.0192262 6.4532915 -8.8304679 -6.680502 -20.637974 0 64000 -20.638048 -20.638048 0.37326498 0.37478056 0.38925869 0.3557557 -20.638048 0 64100 -20.638048 -20.638048 -0.036150389 -0.029507191 0.20049194 -0.27943591 -20.638048 0 64200 -20.638048 -20.638048 0.016221613 0.017132803 0.0029648121 0.028567224 -20.638048 0 64300 -20.638048 -20.638048 0.0059371765 0.00079515809 0.026314457 -0.0092980852 -20.638048 0 64400 -20.638048 -20.638048 -0.0011655179 -0.001241856 -0.0068767619 0.0046220642 -20.638048 0 64500 -20.638048 -20.638048 0.00046995891 0.0012743086 -0.00014676125 0.00028232936 -20.638048 0 64572 -20.638048 -20.638048 -1.2325554e-05 -1.0602455e-05 -1.4151034e-05 -1.2223173e-05 -20.638048 0 Loop time of 1.51735 on 1 procs for 716 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6370229969 -20.6380482427 -20.6380482427 Force two-norm initial, final = 0.172359 4.21222e-08 Force max component initial, final = 0.166667 1.80701e-08 Final line search alpha, max atom move = 0.5 9.03506e-09 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2135 | 1.2135 | 1.2135 | 0.0 | 79.98 Neigh | 0.039061 | 0.039061 | 0.039061 | 0.0 | 2.57 Comm | 0.059719 | 0.059719 | 0.059719 | 0.0 | 3.94 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.05 Other | | 0.2041 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54245 ave 54245 max 54245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54245 Ave neighs/atom = 467.629 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 : 64572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64572 -20.649372 -20.649372 -47.789138 4.1175291 0.38246115 -147.86741 -20.649372 0 64600 -20.650575 -20.650575 1.0389383 0.71108626 -27.704957 30.110686 -20.650575 0 64700 -20.650706 -20.650706 -1.0660963 0.10849752 -2.28847 -1.0183165 -20.650706 0 64800 -20.650715 -20.650715 -0.028494927 -0.12184895 0.045417511 -0.0090533371 -20.650715 0 64900 -20.650715 -20.650715 -0.014847151 -0.12029524 0.005572726 0.070181062 -20.650715 0 65000 -20.650715 -20.650715 0.017852835 0.015483111 0.0027847361 0.035290657 -20.650715 0 65100 -20.650715 -20.650715 -7.5887312e-05 -0.010073013 -0.002261855 0.012107206 -20.650715 0 65200 -20.650715 -20.650715 -0.00045237947 -0.00036036652 -0.0021713884 0.0011746165 -20.650715 0 65300 -20.650715 -20.650715 -5.2134391e-05 -2.6681594e-05 -5.1364131e-05 -7.8357449e-05 -20.650715 0 65400 -20.650715 -20.650715 -9.6028024e-07 7.5269695e-07 2.1390105e-07 -3.8474387e-06 -20.650715 0 65500 -20.650715 -20.650715 -3.8315864e-07 -1.3155305e-06 1.8259982e-06 -1.6599436e-06 -20.650715 0 65600 -20.650715 -20.650715 -4.8063983e-08 6.4508076e-08 -3.6693222e-08 -1.7200681e-07 -20.650715 0 65700 -20.650715 -20.650715 -1.0225755e-08 -1.016288e-08 -1.0640335e-08 -9.8740509e-09 -20.650715 0 65703 -20.650715 -20.650715 -8.0388555e-09 -6.8211601e-09 -8.49343e-09 -8.8019763e-09 -20.650715 0 Loop time of 1.88818 on 1 procs for 1131 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6493717937 -20.6507146982 -20.6507146982 Force two-norm initial, final = 0.195249 2.1265e-11 Force max component initial, final = 0.188809 1.12392e-11 Final line search alpha, max atom move = 1 1.12392e-11 Iterations, force evaluations = 1131 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5554 | 1.5554 | 1.5554 | 0.0 | 82.38 Neigh | 0.076312 | 0.076312 | 0.076312 | 0.0 | 4.04 Comm | 0.070915 | 0.070915 | 0.070915 | 0.0 | 3.76 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0095043 | 0.0095043 | 0.0095043 | 0.0 | 0.50 Other | | 0.1758 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54257 ave 54257 max 54257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54257 Ave neighs/atom = 467.733 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 : 65703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65703 -20.663545 -20.663545 -53.702713 1.0542473 1.2251816 -163.38757 -20.663545 0 65800 -20.665212 -20.665212 -0.42582974 -0.63068773 0.0048400138 -0.65164151 -20.665212 0 65900 -20.66522 -20.66522 0.032061206 0.059291565 -0.24923143 0.28612348 -20.66522 0 66000 -20.66522 -20.66522 -0.011299146 0.0020507176 -0.014511074 -0.021437082 -20.66522 0 66100 -20.66522 -20.66522 -0.0015308708 -0.001997345 -0.00151545 -0.0010798176 -20.66522 0 66200 -20.66522 -20.66522 2.0623818e-05 -0.00018304728 0.00012589927 0.00011901947 -20.66522 0 66300 -20.66522 -20.66522 1.1359085e-05 1.2803553e-05 1.3114154e-05 8.1595489e-06 -20.66522 0 66400 -20.66522 -20.66522 -3.1490711e-09 5.6480529e-08 -5.3059875e-10 -6.5397143e-08 -20.66522 0 66500 -20.66522 -20.66522 6.7593655e-10 6.2659454e-10 1.3152403e-09 8.597479e-11 -20.66522 0 66523 -20.66522 -20.66522 -2.3357649e-10 -1.7124733e-10 9.0269174e-11 -6.1975132e-10 -20.66522 0 Loop time of 1.18402 on 1 procs for 820 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6635454418 -20.6652198378 -20.6652198378 Force two-norm initial, final = 0.21572 1.10357e-12 Force max component initial, final = 0.208513 7.90941e-13 Final line search alpha, max atom move = 1 7.90941e-13 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97443 | 0.97443 | 0.97443 | 0.0 | 82.30 Neigh | 0.046327 | 0.046327 | 0.046327 | 0.0 | 3.91 Comm | 0.04337 | 0.04337 | 0.04337 | 0.0 | 3.66 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.07 Other | | 0.1188 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54339 ave 54339 max 54339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54339 Ave neighs/atom = 468.44 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 : 66523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66523 -20.679406 -20.679406 -58.446964 -3.3424554 2.5727263 -174.57116 -20.679406 0 66600 -20.681344 -20.681344 -2.0631798 -2.8780879 -1.9066727 -1.4047787 -20.681344 0 66700 -20.681375 -20.681375 -1.3079304 -0.50073797 -1.2550495 -2.1680038 -20.681375 0 66800 -20.681375 -20.681375 0.11356987 0.41087773 0.30891775 -0.37908586 -20.681375 0 66900 -20.681375 -20.681375 0.09972386 0.10356636 0.03674312 0.1588621 -20.681375 0 67000 -20.681375 -20.681375 0.0034329126 0.002761865 -0.0015215284 0.0090584012 -20.681375 0 67100 -20.681375 -20.681375 -0.00041722053 -0.00054238126 -0.0017221835 0.0010129031 -20.681375 0 67173 -20.681375 -20.681375 0.00021675542 0.00013148259 0.00018253969 0.00033624398 -20.681375 0 Loop time of 1.18305 on 1 procs for 650 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6794059189 -20.6813750346 -20.6813750346 Force two-norm initial, final = 0.23069 5.25349e-07 Force max component initial, final = 0.222653 4.28876e-07 Final line search alpha, max atom move = 1 4.28876e-07 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96744 | 0.96744 | 0.96744 | 0.0 | 81.78 Neigh | 0.049062 | 0.049062 | 0.049062 | 0.0 | 4.15 Comm | 0.035271 | 0.035271 | 0.035271 | 0.0 | 2.98 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.06 Other | | 0.1304 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54383 ave 54383 max 54383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54383 Ave neighs/atom = 468.819 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 : 67173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67173 -20.696522 -20.696522 -61.32763 -9.2299209 5.6025498 -180.35552 -20.696522 0 67200 -20.69851 -20.69851 -9.8223781 -11.66109 8.1209606 -25.927005 -20.69851 0 67300 -20.698677 -20.698677 -0.69430414 -0.4447127 -1.0709001 -0.56729965 -20.698677 0 67400 -20.698678 -20.698678 -0.088338981 -0.35166907 -0.048776508 0.13542863 -20.698678 0 67500 -20.698679 -20.698679 -0.029167438 -0.11225042 0.15159346 -0.12684536 -20.698679 0 67600 -20.698679 -20.698679 0.0015376566 0.002468658 0.0039277019 -0.00178339 -20.698679 0 67700 -20.698679 -20.698679 -6.6302508e-05 0.00067257543 -0.00099781941 0.00012633645 -20.698679 0 67800 -20.698679 -20.698679 5.9431631e-06 -5.0307328e-05 8.611573e-05 -1.7978913e-05 -20.698679 0 67879 -20.698679 -20.698679 1.174041e-09 7.6167261e-09 -8.2379346e-09 4.1433316e-09 -20.698679 0 Loop time of 1.66287 on 1 procs for 706 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6965223125 -20.6986785325 -20.6986785325 Force two-norm initial, final = 0.238801 4.55729e-10 Force max component initial, final = 0.229886 9.39943e-11 Final line search alpha, max atom move = 0.5 4.69971e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3589 | 1.3589 | 1.3589 | 0.0 | 81.72 Neigh | 0.089445 | 0.089445 | 0.089445 | 0.0 | 5.38 Comm | 0.055497 | 0.055497 | 0.055497 | 0.0 | 3.34 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.05 Other | | 0.1581 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54471 ave 54471 max 54471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54471 Ave neighs/atom = 469.578 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 : 67879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67879 -20.714042 -20.714042 -61.249536 -16.911787 10.039638 -176.87646 -20.714042 0 67900 -20.715889 -20.715889 -8.0338867 -17.346277 6.2771306 -13.032514 -20.715889 0 68000 -20.716158 -20.716158 -1.9147147 -0.12809541 -2.2206266 -3.3954219 -20.716158 0 68100 -20.716162 -20.716162 0.11968631 -0.15134688 0.23303196 0.27737385 -20.716162 0 68200 -20.716162 -20.716162 0.0044268828 0.018788813 -0.0080304266 0.0025222619 -20.716162 0 68244 -20.716162 -20.716162 -2.9202443e-05 0.00021472999 -0.00034496102 4.2623697e-05 -20.716162 0 Loop time of 0.593918 on 1 procs for 365 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 = -20.7140422961 -20.7161624755 -20.7161624755 Force two-norm initial, final = 0.235302 7.52285e-07 Force max component initial, final = 0.225308 4.39149e-07 Final line search alpha, max atom move = 0.5 2.19574e-07 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46647 | 0.46647 | 0.46647 | 0.0 | 78.54 Neigh | 0.044428 | 0.044428 | 0.044428 | 0.0 | 7.48 Comm | 0.022594 | 0.022594 | 0.022594 | 0.0 | 3.80 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.07 Other | | 0.05994 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54500 ave 54500 max 54500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54500 Ave neighs/atom = 469.828 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 : 68244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68244 -20.73053 -20.73053 -57.375232 -26.389443 15.820654 -161.55691 -20.73053 0 68300 -20.73224 -20.73224 0.61608871 3.4818956 3.1776355 -4.811265 -20.73224 0 68400 -20.732292 -20.732292 -0.4713712 0.13809233 -1.321482 -0.23072396 -20.732292 0 68500 -20.732293 -20.732293 -0.095952062 -0.061519778 -0.13781811 -0.088518293 -20.732293 0 68600 -20.732293 -20.732293 0.00031673434 0.010877982 -0.00093365541 -0.0089941231 -20.732293 0 68700 -20.732293 -20.732293 -0.021282393 -0.016597807 -0.052378829 0.0051294578 -20.732293 0 68800 -20.732293 -20.732293 -0.0034273987 -0.0027236725 -0.0046825671 -0.0028759566 -20.732293 0 68866 -20.732293 -20.732293 -0.00088965023 -3.4337049e-05 -0.00064942591 -0.0019851877 -20.732293 0 Loop time of 1.35181 on 1 procs for 622 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7305301087 -20.7322927455 -20.7322927455 Force two-norm initial, final = 0.21729 4.07729e-06 Force max component initial, final = 0.205668 2.52753e-06 Final line search alpha, max atom move = 1 2.52753e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1108 | 1.1108 | 1.1108 | 0.0 | 82.17 Neigh | 0.028309 | 0.028309 | 0.028309 | 0.0 | 2.09 Comm | 0.058354 | 0.058354 | 0.058354 | 0.0 | 4.32 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.05 Other | | 0.1536 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7779 ave 7779 max 7779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54532 ave 54532 max 54532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54532 Ave neighs/atom = 470.103 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 : 68866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68866 -20.744003 -20.744003 -47.109343 -37.129017 24.22084 -128.41985 -20.744003 0 68900 -20.745014 -20.745014 -8.3247091 -9.9938511 -5.401245 -9.5790311 -20.745014 0 69000 -20.745116 -20.745116 -0.19002093 -0.20354347 -0.22226714 -0.14425219 -20.745116 0 69100 -20.745118 -20.745118 0.044572267 0.016086336 0.03804092 0.079589547 -20.745118 0 69200 -20.745118 -20.745118 0.041348593 -0.041726208 0.083388871 0.082383115 -20.745118 0 69300 -20.745118 -20.745118 -0.0021074682 -0.02761022 0.019222155 0.0020656604 -20.745118 0 69400 -20.745118 -20.745118 0.0023219353 0.0022456341 7.7602167e-05 0.0046425697 -20.745118 0 69417 -20.745118 -20.745118 0.0015548132 0.0012907748 0.0016131013 0.0017605634 -20.745118 0 Loop time of 0.986176 on 1 procs for 551 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7440031853 -20.7451183538 -20.7451183538 Force two-norm initial, final = 0.179105 3.97144e-06 Force max component initial, final = 0.163396 2.24032e-06 Final line search alpha, max atom move = 1 2.24032e-06 Iterations, force evaluations = 551 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79635 | 0.79635 | 0.79635 | 0.0 | 80.75 Neigh | 0.049363 | 0.049363 | 0.049363 | 0.0 | 5.01 Comm | 0.034026 | 0.034026 | 0.034026 | 0.0 | 3.45 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.07 Other | | 0.1056 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54552 ave 54552 max 54552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54552 Ave neighs/atom = 470.276 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 : 69417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69417 -20.752489 -20.752489 -29.52525 -44.154774 34.158638 -78.579614 -20.752489 0 69500 -20.752917 -20.752917 -0.79409296 -0.20547309 -5.2323312 3.0555254 -20.752917 0 69600 -20.752921 -20.752921 0.10670699 0.12073633 0.22281324 -0.023428612 -20.752921 0 69700 -20.752921 -20.752921 0.11272763 0.17281559 0.23006761 -0.0647003 -20.752921 0 69800 -20.752921 -20.752921 0.0003091819 0.0012409042 0.00095916709 -0.0012725256 -20.752921 0 69900 -20.752921 -20.752921 0.0063529535 0.015848712 0.0044373777 -0.0012272296 -20.752921 0 70000 -20.752921 -20.752921 -0.0032526756 -0.012086089 -0.0068788666 0.0092069291 -20.752921 0 70100 -20.752921 -20.752921 0.00020785544 -0.00028203582 0.0034546671 -0.002549065 -20.752921 0 70123 -20.752921 -20.752921 -1.0011179e-05 -6.4960797e-05 -3.4911052e-05 6.9838313e-05 -20.752921 0 Loop time of 1.34901 on 1 procs for 706 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7524887145 -20.7529214414 -20.7529214414 Force two-norm initial, final = 0.126109 9.69105e-07 Force max component initial, final = 0.0999405 2.30318e-07 Final line search alpha, max atom move = 0.5 1.15159e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1305 | 1.1305 | 1.1305 | 0.0 | 83.80 Neigh | 0.034281 | 0.034281 | 0.034281 | 0.0 | 2.54 Comm | 0.039257 | 0.039257 | 0.039257 | 0.0 | 2.91 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.06 Other | | 0.144 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54370 ave 54370 max 54370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54370 Ave neighs/atom = 468.707 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 : 70123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70123 -20.755034 -20.755034 -8.164512 -45.617299 42.939409 -21.815645 -20.755034 0 70200 -20.755095 -20.755095 0.012100185 0.0026458135 0.0076381975 0.026016543 -20.755095 0 70300 -20.755096 -20.755096 -0.068779304 -0.07568236 -0.018351094 -0.11230446 -20.755096 0 70400 -20.755096 -20.755096 -0.0054297005 -0.005780581 -0.0070205416 -0.003487979 -20.755096 0 70500 -20.755096 -20.755096 -1.3820637e-05 -5.4123793e-06 -1.5211918e-05 -2.0837615e-05 -20.755096 0 70600 -20.755096 -20.755096 -8.1176955e-07 -1.2503969e-06 -3.2406733e-06 2.0557616e-06 -20.755096 0 70700 -20.755096 -20.755096 -1.2016232e-06 -1.3516907e-06 -1.1404659e-06 -1.1127129e-06 -20.755096 0 70759 -20.755096 -20.755096 7.8911902e-09 2.4409389e-08 -5.6249899e-09 4.8891718e-09 -20.755096 0 Loop time of 1.17799 on 1 procs for 636 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7550342366 -20.7550957683 -20.7550957683 Force two-norm initial, final = 0.0849497 1.14654e-10 Force max component initial, final = 0.0580039 3.10432e-11 Final line search alpha, max atom move = 1 3.10432e-11 Iterations, force evaluations = 636 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98756 | 0.98756 | 0.98756 | 0.0 | 83.83 Neigh | 0.0061762 | 0.0061762 | 0.0061762 | 0.0 | 0.52 Comm | 0.060339 | 0.060339 | 0.060339 | 0.0 | 5.12 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.06 Other | | 0.123 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54343 ave 54343 max 54343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54343 Ave neighs/atom = 468.474 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 : 70759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70759 -20.752542 -20.752542 9.8412031 1.838084 1.4183538 26.267172 -20.752542 0 70800 -20.752583 -20.752583 0.071817659 0.0065462687 0.14888531 0.060021397 -20.752583 0 70900 -20.752585 -20.752585 3.7307329e-05 0.0057938338 -0.0051412208 -0.00054069108 -20.752585 0 71000 -20.752585 -20.752585 -0.041714067 -0.054778293 -0.041593451 -0.028770456 -20.752585 0 71100 -20.752585 -20.752585 -0.012441966 -0.0075849423 -0.01051753 -0.019223425 -20.752585 0 71128 -20.752585 -20.752585 0.0001426953 0.00016281624 0.00015308334 0.00011218633 -20.752585 0 Loop time of 0.638248 on 1 procs for 369 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7525417236 -20.7525849235 -20.7525849235 Force two-norm initial, final = 0.0349683 6.83253e-07 Force max component initial, final = 0.0333975 2.07031e-07 Final line search alpha, max atom move = 0.5 1.03515e-07 Iterations, force evaluations = 369 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52649 | 0.52649 | 0.52649 | 0.0 | 82.49 Neigh | 0.009798 | 0.009798 | 0.009798 | 0.0 | 1.54 Comm | 0.037659 | 0.037659 | 0.037659 | 0.0 | 5.90 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.07 Other | | 0.06379 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54390 ave 54390 max 54390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54390 Ave neighs/atom = 468.879 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71128 -20.749289 -20.749289 12.844015 -42.194414 46.372305 34.354154 -20.749289 0 71200 -20.749378 -20.749378 -1.3219604 -2.0110403 0.3057105 -2.2605514 -20.749378 0 71300 -20.749383 -20.749383 0.080457014 0.4678595 0.54691117 -0.77339963 -20.749383 0 71400 -20.749383 -20.749383 -0.021172793 -0.13659608 0.098044148 -0.024966441 -20.749383 0 71500 -20.749383 -20.749383 -0.018056603 -0.0086754738 -0.020421787 -0.025072548 -20.749383 0 71600 -20.749383 -20.749383 -8.8787525e-05 -0.0027334853 0.00086567817 0.0016014446 -20.749383 0 71700 -20.749383 -20.749383 -0.0039822015 -0.0036828847 -0.0047970455 -0.0034666744 -20.749383 0 71800 -20.749383 -20.749383 0.00050498226 0.0033111845 0.00010256384 -0.0018988016 -20.749383 0 71869 -20.749383 -20.749383 -1.0564987e-07 -1.6775634e-06 7.8871487e-07 5.7189895e-07 -20.749383 0 Loop time of 1.46915 on 1 procs for 741 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.749288895 -20.7493830196 -20.7493830196 Force two-norm initial, final = 0.0919178 7.91632e-08 Force max component initial, final = 0.0589645 1.74758e-08 Final line search alpha, max atom move = 0.5 8.7379e-09 Iterations, force evaluations = 741 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2391 | 1.2391 | 1.2391 | 0.0 | 84.34 Neigh | 0.008178 | 0.008178 | 0.008178 | 0.0 | 0.56 Comm | 0.055678 | 0.055678 | 0.055678 | 0.0 | 3.79 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.05 Other | | 0.1652 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54381 ave 54381 max 54381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54381 Ave neighs/atom = 468.802 Neighbor list builds = 7 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 : 71869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71869 -20.743059 -20.743059 25.517979 -37.041234 46.533597 67.061573 -20.743059 0 71900 -20.743309 -20.743309 -1.2108295 -2.0750799 -0.95581118 -0.60159755 -20.743309 0 72000 -20.743331 -20.743331 0.0042812706 0.030772961 0.010391124 -0.028320273 -20.743331 0 72100 -20.743331 -20.743331 0.040603895 0.020329702 0.078873555 0.022608429 -20.743331 0 72200 -20.743331 -20.743331 0.011519543 -0.018112699 0.027837788 0.024833539 -20.743331 0 72300 -20.743331 -20.743331 0.0042124985 0.003166355 0.0052042371 0.0042669035 -20.743331 0 72400 -20.743331 -20.743331 -0.00070725895 -0.0012001806 -0.00016575499 -0.00075584132 -20.743331 0 72500 -20.743331 -20.743331 8.2083428e-05 0.00024923801 -0.00026224246 0.00025925474 -20.743331 0 72597 -20.743331 -20.743331 0.00016478591 9.5226203e-05 0.00037519521 2.3936317e-05 -20.743331 0 Loop time of 1.45029 on 1 procs for 728 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7430590979 -20.7433310481 -20.7433310481 Force two-norm initial, final = 0.116657 5.00591e-07 Force max component initial, final = 0.0852803 4.77129e-07 Final line search alpha, max atom move = 1 4.77129e-07 Iterations, force evaluations = 728 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2094 | 1.2094 | 1.2094 | 0.0 | 83.39 Neigh | 0.029305 | 0.029305 | 0.029305 | 0.0 | 2.02 Comm | 0.072825 | 0.072825 | 0.072825 | 0.0 | 5.02 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.06 Other | | 0.1377 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54348 ave 54348 max 54348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54348 Ave neighs/atom = 468.517 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 : 72597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72597 -20.735788 -20.735788 30.464647 -30.843275 42.032239 80.204979 -20.735788 0 72600 -20.73583 -20.73583 21.655609 9.2232765 6.513864 49.229687 -20.73583 0 72700 -20.736159 -20.736159 0.091767257 0.79912701 0.77454658 -1.2983718 -20.736159 0 72800 -20.736161 -20.736161 0.30245985 0.17783569 0.37782723 0.35171664 -20.736161 0 72900 -20.736161 -20.736161 0.068465888 0.051749397 0.08875617 0.064892096 -20.736161 0 73000 -20.736161 -20.736161 0.064112899 0.08549025 0.086128325 0.020720121 -20.736161 0 73100 -20.736161 -20.736161 -0.0016668371 -0.0017766913 -0.0049647671 0.001740947 -20.736161 0 73162 -20.736161 -20.736161 -0.00043217648 -0.0018190572 -0.00045373072 0.00097625852 -20.736161 0 Loop time of 0.97702 on 1 procs for 565 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.735788346 -20.7361612549 -20.7361612549 Force two-norm initial, final = 0.125195 2.71916e-06 Force max component initial, final = 0.102014 2.31464e-06 Final line search alpha, max atom move = 1 2.31464e-06 Iterations, force evaluations = 565 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82297 | 0.82297 | 0.82297 | 0.0 | 84.23 Neigh | 0.024917 | 0.024917 | 0.024917 | 0.0 | 2.55 Comm | 0.032488 | 0.032488 | 0.032488 | 0.0 | 3.33 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.07 Other | | 0.09583 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54350 ave 54350 max 54350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54350 Ave neighs/atom = 468.534 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73162 -20.72881 -20.72881 29.480884 -25.129418 35.136517 78.435552 -20.72881 0 73200 -20.729145 -20.729145 0.14226631 -1.4232185 -1.3291732 3.1791906 -20.729145 0 73300 -20.729162 -20.729162 -0.30230085 0.075887257 -0.26905966 -0.71373016 -20.729162 0 73400 -20.729162 -20.729162 -0.021399976 -0.04103724 -0.057486144 0.034323457 -20.729162 0 73500 -20.729162 -20.729162 -0.0017555392 -0.0030617323 -0.00023667805 -0.0019682074 -20.729162 0 73572 -20.729162 -20.729162 -0.0006233229 -0.00076433719 -0.00032504874 -0.00078058277 -20.729162 0 Loop time of 0.826497 on 1 procs for 410 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7288095985 -20.7291624774 -20.7291624774 Force two-norm initial, final = 0.117511 1.9867e-06 Force max component initial, final = 0.0997866 9.93019e-07 Final line search alpha, max atom move = 1 9.93019e-07 Iterations, force evaluations = 410 819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67561 | 0.67561 | 0.67561 | 0.0 | 81.74 Neigh | 0.016901 | 0.016901 | 0.016901 | 0.0 | 2.04 Comm | 0.053104 | 0.053104 | 0.053104 | 0.0 | 6.43 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.009145 | 0.009145 | 0.009145 | 0.0 | 1.11 Other | | 0.07161 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54341 ave 54341 max 54341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54341 Ave neighs/atom = 468.457 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 : 73572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73572 -20.722879 -20.722879 25.680274 -18.78455 27.756586 68.068784 -20.722879 0 73600 -20.723119 -20.723119 0.34928438 -0.25197395 -0.38725016 1.6870773 -20.723119 0 73700 -20.723142 -20.723142 0.2534035 0.13677994 0.13504808 0.48838248 -20.723142 0 73800 -20.723142 -20.723142 -0.13113218 -0.046765328 -0.35802222 0.011391007 -20.723142 0 73900 -20.723142 -20.723142 -0.056560496 -0.0569847 0.085312124 -0.19800891 -20.723142 0 73995 -20.723142 -20.723142 0.002935015 0.0022322089 0.012468582 -0.0058957458 -20.723142 0 Loop time of 0.650758 on 1 procs for 423 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 = -20.7228787701 -20.7231421631 -20.7231421631 Force two-norm initial, final = 0.0996785 1.78917e-05 Force max component initial, final = 0.0866176 1.58687e-05 Final line search alpha, max atom move = 1 1.58687e-05 Iterations, force evaluations = 423 845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54441 | 0.54441 | 0.54441 | 0.0 | 83.66 Neigh | 0.015665 | 0.015665 | 0.015665 | 0.0 | 2.41 Comm | 0.023417 | 0.023417 | 0.023417 | 0.0 | 3.60 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.07 Other | | 0.06672 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54367 ave 54367 max 54367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54367 Ave neighs/atom = 468.681 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 : 73995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73995 -20.718412 -20.718412 19.436482 -13.203213 20.141199 51.371459 -20.718412 0 74000 -20.7185 -20.7185 -50.513498 -72.00918 -25.570398 -53.960915 -20.7185 0 74100 -20.71856 -20.71856 -0.81372386 -2.2822376 0.18940336 -0.34833732 -20.71856 0 74200 -20.718564 -20.718564 -0.10843085 -0.62000769 0.59293496 -0.29821981 -20.718564 0 74300 -20.718565 -20.718565 0.25164638 0.056555009 0.34298282 0.35540132 -20.718565 0 74400 -20.718565 -20.718565 0.008894588 -0.045306698 -0.0016434527 0.073633915 -20.718565 0 74500 -20.718565 -20.718565 0.00012839596 -0.0011766563 0.0002429104 0.0013189338 -20.718565 0 74600 -20.718565 -20.718565 8.5160513e-08 -1.3396551e-07 -4.3293153e-07 8.2237858e-07 -20.718565 0 74631 -20.718565 -20.718565 1.5250128e-07 -1.165967e-07 5.9235346e-07 -1.8252934e-08 -20.718565 0 Loop time of 1.64414 on 1 procs for 636 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7184119057 -20.7185646686 -20.7185646686 Force two-norm initial, final = 0.0746134 1.81241e-09 Force max component initial, final = 0.0653835 7.54018e-10 Final line search alpha, max atom move = 0.5 3.77009e-10 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3886 | 1.3886 | 1.3886 | 0.0 | 84.46 Neigh | 0.0093219 | 0.0093219 | 0.0093219 | 0.0 | 0.57 Comm | 0.035736 | 0.035736 | 0.035736 | 0.0 | 2.17 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.05 Other | | 0.2095 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54357 ave 54357 max 54357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54357 Ave neighs/atom = 468.595 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 : 74631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74631 -20.715627 -20.715627 12.004856 -8.206354 12.088806 32.132114 -20.715627 0 74700 -20.715686 -20.715686 1.9400433 3.6247416 1.0126285 1.1827599 -20.715686 0 74800 -20.715689 -20.715689 -0.17294624 -0.10766803 0.03872283 -0.44989352 -20.715689 0 74900 -20.715689 -20.715689 -0.068731338 -0.16007931 -0.15107672 0.10496202 -20.715689 0 75000 -20.715689 -20.715689 0.0032814912 0.026074099 0.046036763 -0.062266388 -20.715689 0 75100 -20.715689 -20.715689 0.0026689099 -0.0029183041 0.0068255546 0.0040994792 -20.715689 0 75150 -20.715689 -20.715689 -6.9777418e-05 0.00035519297 -0.00012431371 -0.00044021151 -20.715689 0 Loop time of 0.767585 on 1 procs for 519 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 = -20.7156273259 -20.7156892577 -20.7156892577 Force two-norm initial, final = 0.0464744 7.42027e-07 Force max component initial, final = 0.0409028 5.60363e-07 Final line search alpha, max atom move = 1 5.60363e-07 Iterations, force evaluations = 519 1037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66164 | 0.66164 | 0.66164 | 0.0 | 86.20 Neigh | 0.005424 | 0.005424 | 0.005424 | 0.0 | 0.71 Comm | 0.025514 | 0.025514 | 0.025514 | 0.0 | 3.32 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.07 Other | | 0.07439 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54325 ave 54325 max 54325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54325 Ave neighs/atom = 468.319 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 : 75150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75150 -20.714617 -20.714617 4.5081294 -3.0807642 4.5032365 12.101916 -20.714617 0 75200 -20.714628 -20.714628 -0.040466665 -0.03396093 0.44798436 -0.53542343 -20.714628 0 75300 -20.714628 -20.714628 0.0033796853 -0.0048008816 -0.0060178858 0.020957823 -20.714628 0 75400 -20.714628 -20.714628 0.005414755 -0.011079797 0.0096765658 0.017647497 -20.714628 0 75443 -20.714628 -20.714628 -0.00078038112 -0.0014219063 -0.00019585992 -0.00072337709 -20.714628 0 Loop time of 0.404922 on 1 procs for 293 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7146173856 -20.7146279151 -20.7146279151 Force two-norm initial, final = 0.0175812 2.07436e-06 Force max component initial, final = 0.0154068 1.8103e-06 Final line search alpha, max atom move = 1 1.8103e-06 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34498 | 0.34498 | 0.34498 | 0.0 | 85.20 Neigh | 0.004427 | 0.004427 | 0.004427 | 0.0 | 1.09 Comm | 0.014169 | 0.014169 | 0.014169 | 0.0 | 3.50 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.07 Other | | 0.041 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54314 ave 54314 max 54314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54314 Ave neighs/atom = 468.224 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 : 75443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75443 -20.715406 -20.715406 -3.3852215 1.5219861 -3.0982816 -8.5793692 -20.715406 0 75500 -20.715412 -20.715412 0.19590794 -0.14939187 -0.040699053 0.77781474 -20.715412 0 75600 -20.715412 -20.715412 -0.14948039 -0.26830464 -0.50529691 0.32516036 -20.715412 0 75700 -20.715412 -20.715412 -0.024801479 -0.054003089 -0.14265454 0.12225319 -20.715412 0 75800 -20.715412 -20.715412 0.056008797 0.095849934 0.013532043 0.058644415 -20.715412 0 75900 -20.715412 -20.715412 0.0013229027 0.0021637403 0.00284272 -0.0010377521 -20.715412 0 76000 -20.715412 -20.715412 0.00015624174 7.5155486e-05 0.00014047446 0.00025309528 -20.715412 0 76100 -20.715412 -20.715412 -2.0797752e-05 -6.9782528e-05 -3.5516648e-05 4.2905921e-05 -20.715412 0 Loop time of 1.41652 on 1 procs for 657 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7154064265 -20.715412441 -20.715412441 Force two-norm initial, final = 0.0123059 1.3845e-07 Force max component initial, final = 0.0109227 8.88394e-08 Final line search alpha, max atom move = 1 8.88394e-08 Iterations, force evaluations = 657 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2335 | 1.2335 | 1.2335 | 0.0 | 87.08 Neigh | 0.001796 | 0.001796 | 0.001796 | 0.0 | 0.13 Comm | 0.049751 | 0.049751 | 0.049751 | 0.0 | 3.51 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.05 Other | | 0.1305 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54287 ave 54287 max 54287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54287 Ave neighs/atom = 467.991 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 : 76100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76100 -20.717969 -20.717969 -10.12641 7.1929113 -10.02492 -27.547222 -20.717969 0 76200 -20.718017 -20.718017 0.08496124 0.04187717 0.14516575 0.067840796 -20.718017 0 76300 -20.718017 -20.718017 0.14884855 -0.0054819819 0.11483096 0.33719668 -20.718017 0 76400 -20.718017 -20.718017 -0.000111625 0.0035314073 -0.0024381931 -0.0014280892 -20.718017 0 76452 -20.718017 -20.718017 -0.00017483251 -0.0008831125 -0.00042799668 0.00078661166 -20.718017 0 Loop time of 0.936576 on 1 procs for 352 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7179687184 -20.7180166195 -20.7180166195 Force two-norm initial, final = 0.0397388 1.74168e-06 Force max component initial, final = 0.0350703 1.12416e-06 Final line search alpha, max atom move = 1 1.12416e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76016 | 0.76016 | 0.76016 | 0.0 | 81.16 Neigh | 0.029451 | 0.029451 | 0.029451 | 0.0 | 3.14 Comm | 0.026649 | 0.026649 | 0.026649 | 0.0 | 2.85 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.04 Other | | 0.1198 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54291 ave 54291 max 54291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54291 Ave neighs/atom = 468.026 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 : 76452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76452 -20.722226 -20.722226 -16.807799 12.112286 -17.092328 -45.443355 -20.722226 0 76500 -20.722344 -20.722344 -0.10341685 -1.1912603 -0.52290226 1.4039121 -20.722344 0 76600 -20.722354 -20.722354 -0.20585861 -0.32182309 0.32488152 -0.62063427 -20.722354 0 76700 -20.722354 -20.722354 0.040133367 0.11403361 -0.18959371 0.1959602 -20.722354 0 76800 -20.722354 -20.722354 0.0075881164 -0.024549536 0.08725673 -0.039942844 -20.722354 0 76900 -20.722354 -20.722354 0.010464533 0.025744822 -0.016027777 0.021676555 -20.722354 0 76963 -20.722354 -20.722354 -0.0014976736 -0.00085952024 -0.0023797436 -0.0012537569 -20.722354 0 Loop time of 0.816286 on 1 procs for 511 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 = -20.7222259001 -20.7223540928 -20.7223540928 Force two-norm initial, final = 0.0658007 3.73029e-06 Force max component initial, final = 0.0578487 3.02902e-06 Final line search alpha, max atom move = 1 3.02902e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69367 | 0.69367 | 0.69367 | 0.0 | 84.98 Neigh | 0.014393 | 0.014393 | 0.014393 | 0.0 | 1.76 Comm | 0.027686 | 0.027686 | 0.027686 | 0.0 | 3.39 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.06 Other | | 0.07986 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54291 ave 54291 max 54291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54291 Ave neighs/atom = 468.026 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 : 76963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76963 -20.727967 -20.727967 -22.489781 16.775641 -23.942565 -60.302418 -20.727967 0 77000 -20.728182 -20.728182 7.9608296 7.0318323 2.1701317 14.680525 -20.728182 0 77100 -20.728197 -20.728197 -0.0033403971 -0.00032528159 -0.047030791 0.037334882 -20.728197 0 77200 -20.728197 -20.728197 0.0025633032 -0.005130729 0.0048225271 0.0079981115 -20.728197 0 77300 -20.728197 -20.728197 8.1821218e-05 0.00012744592 0.00010094729 1.7070446e-05 -20.728197 0 77359 -20.728197 -20.728197 5.0917709e-06 4.0593395e-06 2.1020211e-06 9.1139522e-06 -20.728197 0 Loop time of 0.574749 on 1 procs for 396 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 = -20.7279674541 -20.7281967733 -20.7281967733 Force two-norm initial, final = 0.0880755 3.66132e-08 Force max component initial, final = 0.0767529 1.16006e-08 Final line search alpha, max atom move = 0.5 5.80032e-09 Iterations, force evaluations = 396 791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48033 | 0.48033 | 0.48033 | 0.0 | 83.57 Neigh | 0.013824 | 0.013824 | 0.013824 | 0.0 | 2.41 Comm | 0.020014 | 0.020014 | 0.020014 | 0.0 | 3.48 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.07 Other | | 0.06008 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54286 ave 54286 max 54286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54286 Ave neighs/atom = 467.983 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77359 -20.734807 -20.734807 -26.763143 21.727684 -30.444855 -71.572259 -20.734807 0 77400 -20.73511 -20.73511 -1.6384175 -0.90061156 -0.45506704 -3.5595739 -20.73511 0 77500 -20.735128 -20.735128 0.16853792 0.34691021 0.14571028 0.012993283 -20.735128 0 77600 -20.735129 -20.735129 0.16711804 0.084540871 0.02239428 0.39441898 -20.735129 0 77700 -20.735129 -20.735129 0.10445242 -0.10130805 0.18589823 0.22876707 -20.735129 0 77800 -20.735129 -20.735129 0.00096565087 -0.00026180743 -0.00047770639 0.0036364664 -20.735129 0 77900 -20.735129 -20.735129 -0.0014537137 -0.00069904149 -0.00290808 -0.00075401962 -20.735129 0 77904 -20.735129 -20.735129 0.0013425696 0.0015462098 0.00096619155 0.0015153074 -20.735129 0 Loop time of 0.832955 on 1 procs for 545 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7348073007 -20.7351291203 -20.7351291203 Force two-norm initial, final = 0.105958 3.09152e-06 Force max component initial, final = 0.0910797 1.96696e-06 Final line search alpha, max atom move = 1 1.96696e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68991 | 0.68991 | 0.68991 | 0.0 | 82.83 Neigh | 0.027566 | 0.027566 | 0.027566 | 0.0 | 3.31 Comm | 0.030035 | 0.030035 | 0.030035 | 0.0 | 3.61 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.08 Other | | 0.08467 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54299 ave 54299 max 54299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54299 Ave neighs/atom = 468.095 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 : 77904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77904 -20.742051 -20.742051 -27.312952 27.567276 -36.471686 -73.034445 -20.742051 0 78000 -20.742396 -20.742396 -0.70787464 -0.48904028 -2.9201754 1.2855917 -20.742396 0 78100 -20.742402 -20.742402 -0.13160332 -0.66015924 0.65599645 -0.39064717 -20.742402 0 78200 -20.742403 -20.742403 -0.13916404 0.312496 -0.47741921 -0.25256891 -20.742403 0 78300 -20.742403 -20.742403 -0.0027888651 0.0036592771 -0.0035797424 -0.0084461301 -20.742403 0 78400 -20.742403 -20.742403 -0.016784722 -0.01604131 0.0050718997 -0.039384755 -20.742403 0 78500 -20.742403 -20.742403 -0.0024267006 -0.00073282544 -0.0012148124 -0.005332464 -20.742403 0 78600 -20.742403 -20.742403 -0.0062690293 0.0046975159 -0.0077883144 -0.015716289 -20.742403 0 78700 -20.742403 -20.742403 -0.00017093243 -0.00060739204 -0.00063544353 0.00073003827 -20.742403 0 78800 -20.742403 -20.742403 -2.4959733e-06 -0.00012955085 -0.0010328596 0.0011549226 -20.742403 0 78900 -20.742403 -20.742403 3.6076867e-07 4.5477645e-07 -9.8548586e-07 1.6130154e-06 -20.742403 0 78961 -20.742403 -20.742403 -1.0111308e-09 -9.6253344e-09 3.8218562e-09 2.7700857e-09 -20.742403 0 Loop time of 2.16022 on 1 procs for 1057 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7420512003 -20.7424028163 -20.7424028163 Force two-norm initial, final = 0.112889 7.65432e-10 Force max component initial, final = 0.0929194 1.86529e-10 Final line search alpha, max atom move = 0.5 9.32643e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8522 | 1.8522 | 1.8522 | 0.0 | 85.74 Neigh | 0.02103 | 0.02103 | 0.02103 | 0.0 | 0.97 Comm | 0.055189 | 0.055189 | 0.055189 | 0.0 | 2.55 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.05 Other | | 0.2304 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54333 ave 54333 max 54333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54333 Ave neighs/atom = 468.388 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 : 78961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78961 -20.748546 -20.748546 -24.340649 33.293448 -41.354827 -64.960568 -20.748546 0 79000 -20.74881 -20.74881 -0.1252331 -0.72232743 -0.28979578 0.6364239 -20.74881 0 79100 -20.748827 -20.748827 -0.15960192 0.037173824 -0.61268372 0.096704143 -20.748827 0 79200 -20.748828 -20.748828 0.052161655 -0.22492977 0.19279888 0.18861585 -20.748828 0 79300 -20.748828 -20.748828 -0.018803279 -0.22691199 0.20879603 -0.038293871 -20.748828 0 79400 -20.748828 -20.748828 0.055406349 0.027042291 0.086826048 0.052350707 -20.748828 0 79500 -20.748828 -20.748828 -0.0007681969 -0.0019221484 -0.00097298404 0.00059054174 -20.748828 0 79600 -20.748828 -20.748828 4.3910113e-07 -1.0485576e-06 7.6200269e-06 -5.2541659e-06 -20.748828 0 79700 -20.748828 -20.748828 3.5048951e-06 8.34834e-07 -4.5396565e-07 1.0133817e-05 -20.748828 0 79718 -20.748828 -20.748828 -1.8181074e-07 -2.7046541e-07 -2.9455627e-07 1.958946e-08 -20.748828 0 Loop time of 1.14259 on 1 procs for 757 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 = -20.748546328 -20.7488278313 -20.7488278313 Force two-norm initial, final = 0.109375 8.27157e-10 Force max component initial, final = 0.0826283 3.74658e-10 Final line search alpha, max atom move = 1 3.74658e-10 Iterations, force evaluations = 757 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97013 | 0.97013 | 0.97013 | 0.0 | 84.91 Neigh | 0.011967 | 0.011967 | 0.011967 | 0.0 | 1.05 Comm | 0.038504 | 0.038504 | 0.038504 | 0.0 | 3.37 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.07 Other | | 0.121 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54341 ave 54341 max 54341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54341 Ave neighs/atom = 468.457 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 : 79718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79718 -20.752613 -20.752613 -14.652393 39.493975 -43.950335 -39.500819 -20.752613 0 79800 -20.752732 -20.752732 -0.1652174 0.36885174 -0.46833457 -0.39616937 -20.752732 0 79900 -20.752733 -20.752733 0.0046373939 0.0014560456 0.0038236919 0.008632444 -20.752733 0 80000 -20.752733 -20.752733 0.013201334 -0.0080856436 0.058919824 -0.01123018 -20.752733 0 80100 -20.752733 -20.752733 0.00071828678 0.00020086795 -0.00010478692 0.0020587793 -20.752733 0 80200 -20.752733 -20.752733 0.0012325088 0.0012513316 0.0012587332 0.0011874615 -20.752733 0 80300 -20.752733 -20.752733 0.00021089204 0.00027987877 0.00027223276 8.0564604e-05 -20.752733 0 80400 -20.752733 -20.752733 4.6504736e-05 0.00013089538 1.3901352e-05 -5.2825288e-06 -20.752733 0 80428 -20.752733 -20.752733 4.4838008e-08 -6.0954398e-06 -5.6975779e-06 1.1927532e-05 -20.752733 0 Loop time of 1.74659 on 1 procs for 710 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7526131407 -20.7527333851 -20.7527333851 Force two-norm initial, final = 0.0916587 3.49431e-08 Force max component initial, final = 0.0558928 1.51691e-08 Final line search alpha, max atom move = 0.5 7.58456e-09 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5016 | 1.5016 | 1.5016 | 0.0 | 85.97 Neigh | 0.0018129 | 0.0018129 | 0.0018129 | 0.0 | 0.10 Comm | 0.053658 | 0.053658 | 0.053658 | 0.0 | 3.07 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.04 Other | | 0.1886 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54369 ave 54369 max 54369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54369 Ave neighs/atom = 468.698 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 : 80428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80428 -20.752277 -20.752277 1.8468488 44.303001 -43.204397 4.4419429 -20.752277 0 80500 -20.752306 -20.752306 0.27997263 0.41408651 -0.088676301 0.51450768 -20.752306 0 80600 -20.752307 -20.752307 -0.0085154123 0.0093304966 -0.018009517 -0.016867216 -20.752307 0 80700 -20.752307 -20.752307 -0.015617104 0.059189794 -0.024053 -0.081988106 -20.752307 0 80800 -20.752307 -20.752307 0.00086860717 0.006920845 -0.0068567717 0.0025417483 -20.752307 0 80900 -20.752307 -20.752307 0.0031238807 0.0088091056 -0.0035830651 0.0041456015 -20.752307 0 81000 -20.752307 -20.752307 0.00042791918 0.0012211692 -0.00086218007 0.00092476836 -20.752307 0 81100 -20.752307 -20.752307 0.00098841597 0.0026424664 -0.00016645624 0.00048923774 -20.752307 0 81134 -20.752307 -20.752307 -2.4098266e-07 -6.8531599e-06 1.1375817e-05 -5.2456053e-06 -20.752307 0 Loop time of 1.51324 on 1 procs for 706 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7522770324 -20.752306748 -20.752306748 Force two-norm initial, final = 0.0791116 4.31155e-07 Force max component initial, final = 0.0563348 1.10652e-07 Final line search alpha, max atom move = 0.5 5.53258e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2834 | 1.2834 | 1.2834 | 0.0 | 84.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051075 | 0.051075 | 0.051075 | 0.0 | 3.38 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.06 Other | | 0.1777 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54369 ave 54369 max 54369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54369 Ave neighs/atom = 468.698 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 : 81134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81134 -20.746079 -20.746079 24.108232 46.100192 -38.421343 64.645846 -20.746079 0 81200 -20.746353 -20.746353 1.8410243 3.535696 3.1625112 -1.1751342 -20.746353 0 81300 -20.746356 -20.746356 0.3898362 -0.090676777 0.68915293 0.57103243 -20.746356 0 81400 -20.746357 -20.746357 0.31062673 -0.025448035 0.37543689 0.58189133 -20.746357 0 81500 -20.746357 -20.746357 -0.073078135 -0.029939318 -0.24490769 0.055612598 -20.746357 0 81600 -20.746357 -20.746357 0.02692284 0.12724499 -0.014586277 -0.031890194 -20.746357 0 81700 -20.746357 -20.746357 -0.0021423718 -0.0059572429 0.0044232079 -0.0048930805 -20.746357 0 81800 -20.746357 -20.746357 -0.0062988248 -0.014899876 -0.0092370569 0.0052404582 -20.746357 0 81900 -20.746357 -20.746357 -0.0019391206 -0.0053599265 0.00037390702 -0.00083134239 -20.746357 0 82000 -20.746357 -20.746357 -0.0001098694 0.00025136302 -0.00060933553 2.8364292e-05 -20.746357 0 82100 -20.746357 -20.746357 8.8344288e-06 -4.8645614e-05 4.6637153e-05 2.8511748e-05 -20.746357 0 82104 -20.746357 -20.746357 0.00015161807 -7.9652719e-05 0.00035407284 0.00018043409 -20.746357 0 Loop time of 1.81815 on 1 procs for 970 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7460792928 -20.7463573763 -20.7463573763 Force two-norm initial, final = 0.114968 5.17558e-07 Force max component initial, final = 0.0822034 4.50427e-07 Final line search alpha, max atom move = 1 4.50427e-07 Iterations, force evaluations = 970 1939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5202 | 1.5202 | 1.5202 | 0.0 | 83.61 Neigh | 0.021387 | 0.021387 | 0.021387 | 0.0 | 1.18 Comm | 0.058258 | 0.058258 | 0.058258 | 0.0 | 3.20 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.02 Modify | 0.0012119 | 0.0012119 | 0.0012119 | 0.0 | 0.07 Other | | 0.2169 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54540 ave 54540 max 54540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54540 Ave neighs/atom = 470.172 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 : 82104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82104 -20.734088 -20.734088 47.484943 42.83587 -30.615783 130.23474 -20.734088 0 82200 -20.735039 -20.735039 4.2112912 -1.5610083 8.7035528 5.4913291 -20.735039 0 82300 -20.735049 -20.735049 1.0262959 1.6793993 0.53954572 0.8599427 -20.735049 0 82400 -20.73505 -20.73505 -0.019862589 -0.003288404 -0.043169482 -0.013129882 -20.73505 0 82459 -20.73505 -20.73505 -8.6551045e-07 -0.00010807248 7.3779746e-05 3.1696201e-05 -20.73505 0 Loop time of 0.585179 on 1 procs for 355 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 = -20.7340879402 -20.7350495315 -20.7350495315 Force two-norm initial, final = 0.185208 5.76084e-07 Force max component initial, final = 0.165635 1.37487e-07 Final line search alpha, max atom move = 0.5 6.87435e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47451 | 0.47451 | 0.47451 | 0.0 | 81.09 Neigh | 0.028714 | 0.028714 | 0.028714 | 0.0 | 4.91 Comm | 0.021332 | 0.021332 | 0.021332 | 0.0 | 3.65 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.07 Other | | 0.06014 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54508 ave 54508 max 54508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54508 Ave neighs/atom = 469.897 Neighbor list builds = 25 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82459 -20.718065 -20.718065 65.846761 34.899114 -21.776032 184.4172 -20.718065 0 82500 -20.7198 -20.7198 -6.2788782 -22.937943 -5.7450464 9.8463547 -20.7198 0 82600 -20.719857 -20.719857 0.15373687 0.11867619 0.15363956 0.18889487 -20.719857 0 82700 -20.719857 -20.719857 -0.11576346 -0.086417867 -0.10602161 -0.1548509 -20.719857 0 82800 -20.719857 -20.719857 -0.035589606 -0.12323261 -0.019753594 0.036217385 -20.719857 0 82900 -20.719857 -20.719857 -0.0086406786 -0.026793808 0.021156703 -0.020284931 -20.719857 0 83000 -20.719857 -20.719857 -0.0035640078 -0.0018774942 0.0011413764 -0.0099559057 -20.719857 0 83100 -20.719857 -20.719857 -0.0058863751 -0.0031838338 -0.011076842 -0.003398449 -20.719857 0 83172 -20.719857 -20.719857 2.0109368e-05 2.4730197e-05 1.5416575e-05 2.0181333e-05 -20.719857 0 Loop time of 1.18366 on 1 procs for 713 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 = -20.718064891 -20.7198572968 -20.7198572968 Force two-norm initial, final = 0.249823 2.99958e-07 Force max component initial, final = 0.234628 5.94627e-08 Final line search alpha, max atom move = 0.5 2.97313e-08 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97604 | 0.97604 | 0.97604 | 0.0 | 82.46 Neigh | 0.038612 | 0.038612 | 0.038612 | 0.0 | 3.26 Comm | 0.042696 | 0.042696 | 0.042696 | 0.0 | 3.61 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.07 Other | | 0.1253 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54488 ave 54488 max 54488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54488 Ave neighs/atom = 469.724 Neighbor list builds = 33 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 : 83172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83172 -20.700395 -20.700395 75.861748 24.162612 -13.805061 217.22769 -20.700395 0 83200 -20.702565 -20.702565 -2.9721038 -3.0756757 -1.8384639 -4.0021718 -20.702565 0 83300 -20.702757 -20.702757 -0.70866326 -5.883843 1.7608152 1.997038 -20.702757 0 83400 -20.702759 -20.702759 -0.083946594 -0.21671532 -0.3038226 0.26869813 -20.702759 0 83500 -20.702759 -20.702759 -6.9746211e-05 -0.00065266239 -0.012327852 0.012771275 -20.702759 0 83600 -20.702759 -20.702759 -0.00028154111 0.0016779602 6.6523236e-05 -0.0025891067 -20.702759 0 83700 -20.702759 -20.702759 -0.00082553554 -0.0012315582 0.00052915886 -0.0017742073 -20.702759 0 83732 -20.702759 -20.702759 0.00047452345 0.00028371259 0.00083222113 0.00030763664 -20.702759 0 Loop time of 0.92534 on 1 procs for 560 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 = -20.7003948947 -20.7027592333 -20.7027592333 Force two-norm initial, final = 0.289716 1.21614e-06 Force max component initial, final = 0.276508 1.05997e-06 Final line search alpha, max atom move = 1 1.05997e-06 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75057 | 0.75057 | 0.75057 | 0.0 | 81.11 Neigh | 0.045079 | 0.045079 | 0.045079 | 0.0 | 4.87 Comm | 0.033769 | 0.033769 | 0.033769 | 0.0 | 3.65 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.07 Other | | 0.0951 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54489 ave 54489 max 54489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54489 Ave neighs/atom = 469.733 Neighbor list builds = 41 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 : 83732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83732 -20.682935 -20.682935 78.049907 13.393317 -8.0657959 228.8222 -20.682935 0 83800 -20.685416 -20.685416 4.5940179 27.06417 11.967406 -25.249522 -20.685416 0 83900 -20.685455 -20.685455 0.14610179 -0.28922047 0.53965194 0.1878739 -20.685455 0 84000 -20.685455 -20.685455 0.32231232 0.38600666 0.19898453 0.38194577 -20.685455 0 84100 -20.685456 -20.685456 -0.079550881 -0.21203032 0.36574445 -0.39236677 -20.685456 0 84200 -20.685456 -20.685456 -0.00021257907 8.8017785e-05 -6.0142212e-05 -0.00066561278 -20.685456 0 84300 -20.685456 -20.685456 -9.274838e-06 -1.0244812e-05 -1.6792789e-06 -1.5900423e-05 -20.685456 0 84400 -20.685456 -20.685456 -5.8072564e-08 -4.1319864e-07 8.6332763e-08 1.5264818e-07 -20.685456 0 84500 -20.685456 -20.685456 -1.0841861e-09 -1.4471112e-09 -3.6620194e-09 1.8565722e-09 -20.685456 0 84522 -20.685456 -20.685456 7.3209218e-09 1.6193758e-08 -3.3587722e-09 9.1277796e-09 -20.685456 0 Loop time of 1.28447 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 = -20.6829347749 -20.6854557484 -20.6854557484 Force two-norm initial, final = 0.303306 2.41176e-11 Force max component initial, final = 0.291438 2.06404e-11 Final line search alpha, max atom move = 1 2.06404e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0512 | 1.0512 | 1.0512 | 0.0 | 81.84 Neigh | 0.052615 | 0.052615 | 0.052615 | 0.0 | 4.10 Comm | 0.046509 | 0.046509 | 0.046509 | 0.0 | 3.62 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.07 Other | | 0.1331 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54477 ave 54477 max 54477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54477 Ave neighs/atom = 469.629 Neighbor list builds = 45 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 : 84522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84522 -20.666712 -20.666712 74.937351 5.1035447 -4.2044775 223.91299 -20.666712 0 84600 -20.669046 -20.669046 -1.3659906 0.062067925 -1.406506 -2.7535338 -20.669046 0 84700 -20.669075 -20.669075 0.20751385 0.40053449 -0.85157734 1.0735844 -20.669075 0 84800 -20.669075 -20.669075 0.034117051 0.014442947 0.04406262 0.043845586 -20.669075 0 84900 -20.669075 -20.669075 0.19223497 0.20756159 0.13802056 0.23112277 -20.669075 0 85000 -20.669075 -20.669075 0.0092989043 0.0031725721 0.014555051 0.01016909 -20.669075 0 85100 -20.669075 -20.669075 -0.0064351909 -0.015143524 0.00055866472 -0.0047207133 -20.669075 0 85200 -20.669075 -20.669075 -0.00066822951 0.00048547946 -0.0012522906 -0.0012378773 -20.669075 0 85300 -20.669075 -20.669075 -6.4138438e-05 -0.0001402079 -9.9735708e-05 4.7528292e-05 -20.669075 0 85400 -20.669075 -20.669075 -2.8466092e-06 -3.499088e-06 -4.5249597e-06 -5.1577988e-07 -20.669075 0 85500 -20.669075 -20.669075 -3.4188771e-09 -6.9195176e-11 -4.2651249e-09 -5.9223111e-09 -20.669075 0 85546 -20.669075 -20.669075 7.0129169e-10 1.3935652e-09 -1.0396993e-09 1.7500092e-09 -20.669075 0 Loop time of 1.77015 on 1 procs for 1024 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6667122209 -20.669074945 -20.669074945 Force two-norm initial, final = 0.296065 3.21418e-12 Force max component initial, final = 0.285364 2.23016e-12 Final line search alpha, max atom move = 1 2.23016e-12 Iterations, force evaluations = 1024 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4571 | 1.4571 | 1.4571 | 0.0 | 82.31 Neigh | 0.055643 | 0.055643 | 0.055643 | 0.0 | 3.14 Comm | 0.064054 | 0.064054 | 0.064054 | 0.0 | 3.62 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0012596 | 0.0012596 | 0.0012596 | 0.0 | 0.07 Other | | 0.1919 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54443 ave 54443 max 54443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54443 Ave neighs/atom = 469.336 Neighbor list builds = 49 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 : 85546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85546 -20.652208 -20.652208 67.860138 -1.4742687 -1.9281363 206.98282 -20.652208 0 85600 -20.654147 -20.654147 -0.18358675 15.787699 -0.17445059 -16.164009 -20.654147 0 85700 -20.654224 -20.654224 -0.74340392 -0.75005221 -0.43629227 -1.0438673 -20.654224 0 85800 -20.654225 -20.654225 -0.66831477 -0.22993725 -0.76666617 -1.0083409 -20.654225 0 85900 -20.654225 -20.654225 0.20489769 -0.26300131 0.82092478 0.056769606 -20.654225 0 86000 -20.654226 -20.654226 0.019675717 0.063085305 0.0035314567 -0.0075896117 -20.654226 0 86100 -20.654226 -20.654226 -0.00067690441 -0.0011893305 0.0010543003 -0.001895683 -20.654226 0 86200 -20.654226 -20.654226 -4.3496886e-05 0.00020486208 6.1768762e-05 -0.0003971215 -20.654226 0 86300 -20.654226 -20.654226 2.2470926e-06 1.0468575e-05 -2.3260942e-06 -1.401203e-06 -20.654226 0 86400 -20.654226 -20.654226 -1.7161398e-09 -1.9302804e-09 1.6903662e-10 -3.3871755e-09 -20.654226 0 86500 -20.654226 -20.654226 8.4172285e-10 1.2097657e-09 7.4707371e-10 5.683292e-10 -20.654226 0 86518 -20.654226 -20.654226 7.2247805e-10 7.6436059e-10 9.4737625e-10 4.5569731e-10 -20.654226 0 Loop time of 1.63922 on 1 procs for 972 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6522077244 -20.6542255423 -20.6542255423 Force two-norm initial, final = 0.273527 1.85908e-12 Force max component initial, final = 0.263953 1.20878e-12 Final line search alpha, max atom move = 1 1.20878e-12 Iterations, force evaluations = 972 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.343 | 1.343 | 1.343 | 0.0 | 81.93 Neigh | 0.061141 | 0.061141 | 0.061141 | 0.0 | 3.73 Comm | 0.059297 | 0.059297 | 0.059297 | 0.0 | 3.62 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.02 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.07 Other | | 0.1744 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54415 ave 54415 max 54415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54415 Ave neighs/atom = 469.095 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 : 86518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86518 -20.639562 -20.639562 60.136411 -4.8366276 -0.55752404 185.80338 -20.639562 0 86600 -20.641166 -20.641166 3.8276755 1.466176 15.125429 -5.1085783 -20.641166 0 86700 -20.641181 -20.641181 -0.044463068 -0.087614619 0.10806735 -0.15384194 -20.641181 0 86800 -20.641181 -20.641181 -0.027710791 -0.15626395 -0.033721778 0.10685335 -20.641181 0 86900 -20.641181 -20.641181 0.008828303 0.063250992 -0.037495245 0.00072916149 -20.641181 0 87000 -20.641181 -20.641181 -0.0084947837 0.0063818699 0.038654376 -0.070520597 -20.641181 0 87100 -20.641181 -20.641181 -0.034983023 -0.033351576 -0.040813917 -0.030783575 -20.641181 0 87200 -20.641181 -20.641181 -0.006362263 -0.0051771586 -0.0067804418 -0.0071291887 -20.641181 0 87300 -20.641181 -20.641181 -5.4963036e-05 -0.0010516634 -8.0549351e-05 0.00096732366 -20.641181 0 87400 -20.641181 -20.641181 -0.00038336668 -0.00025151748 -0.00038032432 -0.00051825823 -20.641181 0 87500 -20.641181 -20.641181 6.230759e-06 1.832783e-05 8.4570388e-06 -8.0925913e-06 -20.641181 0 87575 -20.641181 -20.641181 -2.7560985e-07 -3.1134103e-07 -2.228539e-07 -2.9263462e-07 -20.641181 0 Loop time of 1.77309 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 = -20.6395620041 -20.6411814383 -20.6411814383 Force two-norm initial, final = 0.245468 1.22712e-09 Force max component initial, final = 0.237087 3.97523e-10 Final line search alpha, max atom move = 0.5 1.98762e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4713 | 1.4713 | 1.4713 | 0.0 | 82.98 Neigh | 0.044355 | 0.044355 | 0.044355 | 0.0 | 2.50 Comm | 0.063955 | 0.063955 | 0.063955 | 0.0 | 3.61 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0012496 | 0.0012496 | 0.0012496 | 0.0 | 0.07 Other | | 0.192 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54351 ave 54351 max 54351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54351 Ave neighs/atom = 468.543 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 : 87575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87575 -20.628761 -20.628761 51.712008 -7.1498173 -0.009616968 162.29546 -20.628761 0 87600 -20.629888 -20.629888 -4.2361746 -2.3317064 15.263098 -25.639915 -20.629888 0 87700 -20.629995 -20.629995 -0.39850344 -0.06354972 -1.2200402 0.088079556 -20.629995 0 87800 -20.629998 -20.629998 -0.026985199 -0.036994322 0.018604109 -0.062565385 -20.629998 0 87900 -20.629998 -20.629998 0.14086673 0.18260079 0.052820719 0.18717869 -20.629998 0 88000 -20.629998 -20.629998 0.0023533228 0.027679612 -0.016672607 -0.0039470368 -20.629998 0 88100 -20.629998 -20.629998 0.00088798647 0.00081874829 -0.0016367447 0.0034819558 -20.629998 0 88200 -20.629998 -20.629998 -0.00026165952 -0.00024257565 -0.00035219821 -0.00019020469 -20.629998 0 88300 -20.629998 -20.629998 2.3613356e-06 4.1644934e-06 3.8921552e-06 -9.7264161e-07 -20.629998 0 88381 -20.629998 -20.629998 -2.9786792e-07 -4.3075246e-07 2.2066284e-08 -4.8491757e-07 -20.629998 0 Loop time of 1.3112 on 1 procs for 806 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6287607893 -20.6299978639 -20.6299978639 Force two-norm initial, final = 0.214414 8.46042e-10 Force max component initial, final = 0.207204 6.19096e-10 Final line search alpha, max atom move = 1 6.19096e-10 Iterations, force evaluations = 806 1607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0794 | 1.0794 | 1.0794 | 0.0 | 82.32 Neigh | 0.043352 | 0.043352 | 0.043352 | 0.0 | 3.31 Comm | 0.048116 | 0.048116 | 0.048116 | 0.0 | 3.67 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.07 Other | | 0.1392 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54278 ave 54278 max 54278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54278 Ave neighs/atom = 467.914 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 : 88381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88381 -20.619737 -20.619737 42.834512 -8.350374 0.18472356 136.66919 -20.619737 0 88400 -20.620525 -20.620525 0.18097849 9.7181541 -11.583588 2.4083697 -20.620525 0 88500 -20.620627 -20.620627 0.21365353 0.25135718 1.041756 -0.65215257 -20.620627 0 88600 -20.620628 -20.620628 0.15804756 0.01875603 0.23342748 0.22195917 -20.620628 0 88700 -20.620628 -20.620628 0.027550438 -0.012962303 0.044276209 0.051337408 -20.620628 0 88800 -20.620628 -20.620628 -0.0048508215 -0.0038676578 0.0012997903 -0.011984597 -20.620628 0 88900 -20.620628 -20.620628 0.0024496875 0.0010400211 -0.002569769 0.0088788105 -20.620628 0 89000 -20.620628 -20.620628 -0.0035107581 -0.00021179163 -0.0013218787 -0.0089986041 -20.620628 0 89100 -20.620628 -20.620628 -1.9354538e-05 0.00064353863 -0.00082637251 0.00012477027 -20.620628 0 89200 -20.620628 -20.620628 2.3778084e-06 -2.5396272e-06 6.5582372e-06 3.1148152e-06 -20.620628 0 89277 -20.620628 -20.620628 9.2252816e-09 -6.5495851e-10 2.913966e-08 -8.0885659e-10 -20.620628 0 Loop time of 1.42772 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 = linesearch alpha is zero Energy initial, next-to-last, final = -20.6197374527 -20.6206278893 -20.6206278893 Force two-norm initial, final = 0.180711 5.71952e-11 Force max component initial, final = 0.174573 3.72354e-11 Final line search alpha, max atom move = 0.5 1.86177e-11 Iterations, force evaluations = 896 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1818 | 1.1818 | 1.1818 | 0.0 | 82.78 Neigh | 0.043285 | 0.043285 | 0.043285 | 0.0 | 3.03 Comm | 0.051119 | 0.051119 | 0.051119 | 0.0 | 3.58 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.07 Other | | 0.1503 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54230 ave 54230 max 54230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54230 Ave neighs/atom = 467.5 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 : 89277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89277 -20.612377 -20.612377 34.78388 -8.267584 0.53211548 112.08711 -20.612377 0 89300 -20.612926 -20.612926 -0.013750656 1.8708645 -0.48145639 -1.4306601 -20.612926 0 89400 -20.612983 -20.612983 -0.53672375 0.074213826 -2.5608494 0.87646437 -20.612983 0 89500 -20.612984 -20.612984 0.049442676 0.10050203 -0.14367767 0.19150366 -20.612984 0 89600 -20.612984 -20.612984 0.072199661 0.19546602 0.015654647 0.0054783178 -20.612984 0 89700 -20.612984 -20.612984 0.024186742 0.035047193 0.020087553 0.017425479 -20.612984 0 89800 -20.612984 -20.612984 0.00034369855 0.00017429608 0.00039181225 0.00046498731 -20.612984 0 89900 -20.612984 -20.612984 -2.2026981e-08 -4.447687e-06 -3.2748791e-05 3.7130397e-05 -20.612984 0 89938 -20.612984 -20.612984 -2.0946036e-07 -5.6946027e-07 -1.583001e-07 9.9379292e-08 -20.612984 0 Loop time of 1.10972 on 1 procs for 661 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6123770385 -20.6129842474 -20.6129842474 Force two-norm initial, final = 0.148303 2.0289e-09 Force max component initial, final = 0.143234 7.27991e-10 Final line search alpha, max atom move = 0.5 3.63995e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92497 | 0.92497 | 0.92497 | 0.0 | 83.35 Neigh | 0.022067 | 0.022067 | 0.022067 | 0.0 | 1.99 Comm | 0.039875 | 0.039875 | 0.039875 | 0.0 | 3.59 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.07 Other | | 0.1218 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54226 ave 54226 max 54226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54226 Ave neighs/atom = 467.466 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89938 -20.606593 -20.606593 27.085955 -7.5019524 0.75253624 88.007281 -20.606593 0 90000 -20.606965 -20.606965 0.63199553 -0.52046645 1.2335332 1.1829198 -20.606965 0 90100 -20.606975 -20.606975 0.71443973 0.31991811 1.1423186 0.68108244 -20.606975 0 90200 -20.606975 -20.606975 -0.010242671 -0.0073192481 -0.0062274055 -0.017181358 -20.606975 0 90293 -20.606975 -20.606975 -1.526286e-05 -8.6852881e-05 -1.3343202e-05 5.4407503e-05 -20.606975 0 Loop time of 0.57381 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6065932192 -20.606975011 -20.606975011 Force two-norm initial, final = 0.116554 1.48021e-06 Force max component initial, final = 0.112503 3.42779e-07 Final line search alpha, max atom move = 0.5 1.7139e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46455 | 0.46455 | 0.46455 | 0.0 | 80.96 Neigh | 0.026741 | 0.026741 | 0.026741 | 0.0 | 4.66 Comm | 0.020879 | 0.020879 | 0.020879 | 0.0 | 3.64 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.01 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.07 Other | | 0.06116 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54170 ave 54170 max 54170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54170 Ave neighs/atom = 466.983 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90293 -20.602304 -20.602304 20.069499 -5.4525201 0.47742471 65.183592 -20.602304 0 90300 -20.602442 -20.602442 3.6548322 3.4572295 4.2233989 3.2838683 -20.602442 0 90400 -20.602513 -20.602513 1.1052014 -0.18403853 2.1363193 1.3633235 -20.602513 0 90500 -20.602517 -20.602517 -0.43121776 -1.2140672 -0.39262917 0.31304306 -20.602517 0 90600 -20.602518 -20.602518 -0.10627225 -0.019324801 -0.33595057 0.036458618 -20.602518 0 90700 -20.602518 -20.602518 0.04550901 0.051806538 0.11134955 -0.026629059 -20.602518 0 90800 -20.602518 -20.602518 0.033482478 0.039081469 0.025026092 0.036339874 -20.602518 0 90900 -20.602518 -20.602518 0.001112843 -0.012517946 -0.00015179374 0.016008269 -20.602518 0 91000 -20.602518 -20.602518 -0.0081350946 -0.0083462041 -0.0085014232 -0.0075576564 -20.602518 0 91100 -20.602518 -20.602518 0.00057457722 0.0022344425 0.0014029093 -0.0019136202 -20.602518 0 91134 -20.602518 -20.602518 0.00093597294 0.0012231628 0.00078129787 0.00080345815 -20.602518 0 Loop time of 1.3754 on 1 procs for 841 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6023042527 -20.6025177504 -20.6025177504 Force two-norm initial, final = 0.0863172 2.14023e-06 Force max component initial, final = 0.0833509 1.56444e-06 Final line search alpha, max atom move = 1 1.56444e-06 Iterations, force evaluations = 841 1679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1573 | 1.1573 | 1.1573 | 0.0 | 84.14 Neigh | 0.017374 | 0.017374 | 0.017374 | 0.0 | 1.26 Comm | 0.049079 | 0.049079 | 0.049079 | 0.0 | 3.57 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.07 Other | | 0.1505 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54173 ave 54173 max 54173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54173 Ave neighs/atom = 467.009 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 : 91134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91134 -20.59945 -20.59945 12.768504 -4.3466641 -0.14271163 42.794886 -20.59945 0 91200 -20.59954 -20.59954 -1.0327654 -0.91943891 -1.7569061 -0.42195108 -20.59954 0 91300 -20.599544 -20.599544 -0.88590167 -0.31943172 -1.3026995 -1.0355738 -20.599544 0 91400 -20.599545 -20.599545 -0.25039873 -0.24975963 0.31520149 -0.81663806 -20.599545 0 91500 -20.599545 -20.599545 0.012252806 -0.11790228 0.14213601 0.012524684 -20.599545 0 91600 -20.599545 -20.599545 -0.00099486933 -0.016478115 0.015155716 -0.0016622083 -20.599545 0 91700 -20.599545 -20.599545 -5.885102e-05 0.0013534918 -0.0015877245 5.7679566e-05 -20.599545 0 91800 -20.599545 -20.599545 1.9737004e-06 -8.6573879e-06 1.498792e-05 -4.0943081e-07 -20.599545 0 91840 -20.599545 -20.599545 8.8285439e-08 1.8072208e-07 -8.9407061e-08 1.735413e-07 -20.599545 0 Loop time of 1.0995 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 = -20.5994496441 -20.5995451476 -20.5995451476 Force two-norm initial, final = 0.0567979 1.02244e-08 Force max component initial, final = 0.0547342 2.57396e-09 Final line search alpha, max atom move = 0.5 1.28698e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93357 | 0.93357 | 0.93357 | 0.0 | 84.91 Neigh | 0.0072126 | 0.0072126 | 0.0072126 | 0.0 | 0.66 Comm | 0.038852 | 0.038852 | 0.038852 | 0.0 | 3.53 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.07 Other | | 0.1189 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54193 ave 54193 max 54193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54193 Ave neighs/atom = 467.181 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 : 91840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91840 -20.59799 -20.59799 6.7529822 -1.5673111 -0.17403516 22.000293 -20.59799 0 91900 -20.598017 -20.598017 -0.39173711 -0.66165353 -0.59965306 0.08609527 -20.598017 0 92000 -20.598017 -20.598017 -0.13962175 -0.27366841 -0.28633231 0.14113548 -20.598017 0 92100 -20.598017 -20.598017 -0.01878903 -0.066870771 -0.058528895 0.069032575 -20.598017 0 92200 -20.598017 -20.598017 -0.0041456681 -0.011335138 -0.035678488 0.034576622 -20.598017 0 92300 -20.598017 -20.598017 1.195986e-05 0.00028066934 -0.00011323944 -0.00013155032 -20.598017 0 92400 -20.598017 -20.598017 2.8078419e-05 6.3328436e-05 1.0633492e-05 1.0273329e-05 -20.598017 0 92433 -20.598017 -20.598017 2.5263367e-05 3.6614909e-05 4.3059068e-06 3.4869286e-05 -20.598017 0 Loop time of 0.939137 on 1 procs for 593 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.597990125 -20.5980168781 -20.5980168781 Force two-norm initial, final = 0.0291656 6.58472e-08 Force max component initial, final = 0.0281421 4.68404e-08 Final line search alpha, max atom move = 1 4.68404e-08 Iterations, force evaluations = 593 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79665 | 0.79665 | 0.79665 | 0.0 | 84.83 Neigh | 0.005336 | 0.005336 | 0.005336 | 0.0 | 0.57 Comm | 0.033485 | 0.033485 | 0.033485 | 0.0 | 3.57 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.07 Other | | 0.1028 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54138 ave 54138 max 54138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54138 Ave neighs/atom = 466.707 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 : 92433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92433 -20.597898 -20.597898 0.65834778 0.25900111 -0.10869076 1.824733 -20.597898 0 92500 -20.5979 -20.5979 -0.046183569 -0.082462123 -0.33402203 0.27793345 -20.5979 0 92600 -20.5979 -20.5979 -0.0070876495 -0.008703987 -0.014660125 0.002101163 -20.5979 0 92700 -20.5979 -20.5979 -0.0044164055 -0.0040372179 -0.0052366218 -0.0039753768 -20.5979 0 92800 -20.5979 -20.5979 -0.00012041679 -0.0037740351 -0.0011468932 0.0045596779 -20.5979 0 92885 -20.5979 -20.5979 -2.0098244e-05 0.00039240517 -0.00023361978 -0.00021908012 -20.5979 0 Loop time of 0.733479 on 1 procs for 452 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.5978984027 -20.597900226 -20.597900226 Force two-norm initial, final = 0.00304056 6.49717e-07 Force max component initial, final = 0.00233432 5.01994e-07 Final line search alpha, max atom move = 1 5.01994e-07 Iterations, force evaluations = 452 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62526 | 0.62526 | 0.62526 | 0.0 | 85.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026028 | 0.026028 | 0.026028 | 0.0 | 3.55 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.08 Other | | 0.08151 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54143 ave 54143 max 54143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54143 Ave neighs/atom = 466.75 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 : 92885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92885 -20.599169 -20.599169 -5.5233887 1.6184296 -0.13488769 -18.053708 -20.599169 0 92900 -20.599186 -20.599186 0.74036618 -2.1247089 -2.3606769 6.7064843 -20.599186 0 93000 -20.599188 -20.599188 -0.20398439 0.17878588 -0.57581545 -0.21492361 -20.599188 0 93100 -20.599188 -20.599188 -0.060703443 -0.13365446 0.28144267 -0.32989853 -20.599188 0 93200 -20.599188 -20.599188 -0.00070910695 0.030098825 0.084474906 -0.11670105 -20.599188 0 93300 -20.599188 -20.599188 0.0016781174 0.00041896916 -0.0025061142 0.0071214973 -20.599188 0 93400 -20.599188 -20.599188 -0.00074928406 -0.00075667642 -0.00075203433 -0.00073914142 -20.599188 0 93500 -20.599188 -20.599188 1.6834712e-05 3.4018956e-05 6.6171441e-05 -4.968626e-05 -20.599188 0 93600 -20.599188 -20.599188 2.6227211e-06 -6.3902084e-07 3.4894891e-06 5.017695e-06 -20.599188 0 93684 -20.599188 -20.599188 1.1776551e-07 5.5019273e-08 9.3651974e-08 2.0462529e-07 -20.599188 0 Loop time of 1.26395 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 = -20.5991692551 -20.599188405 -20.599188405 Force two-norm initial, final = 0.0239778 3.02725e-10 Force max component initial, final = 0.0230957 2.61772e-10 Final line search alpha, max atom move = 1 2.61772e-10 Iterations, force evaluations = 799 1597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.076 | 1.076 | 1.076 | 0.0 | 85.13 Neigh | 0.003715 | 0.003715 | 0.003715 | 0.0 | 0.29 Comm | 0.044871 | 0.044871 | 0.044871 | 0.0 | 3.55 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.07 Other | | 0.1382 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54172 ave 54172 max 54172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54172 Ave neighs/atom = 467 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 : 93684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93684 -20.601827 -20.601827 -11.280007 3.5161829 -0.11028682 -37.245917 -20.601827 0 93700 -20.601893 -20.601893 0.63370033 0.31006218 1.0371205 0.55391829 -20.601893 0 93800 -20.601905 -20.601905 -0.0015341693 -0.041577395 -0.0075990928 0.04457398 -20.601905 0 93900 -20.601905 -20.601905 -0.10456242 -0.15637405 -0.083699691 -0.073613526 -20.601905 0 94000 -20.601905 -20.601905 0.0010868161 0.0053540328 -0.0020109004 -8.2684172e-05 -20.601905 0 94036 -20.601905 -20.601905 -2.379909e-05 0.00023934669 -0.0003306937 1.9949743e-05 -20.601905 0 Loop time of 0.564078 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 = -20.6018270142 -20.6019049795 -20.6019049795 Force two-norm initial, final = 0.049395 7.10778e-07 Force max component initial, final = 0.0476448 4.22971e-07 Final line search alpha, max atom move = 1 4.22971e-07 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47349 | 0.47349 | 0.47349 | 0.0 | 83.94 Neigh | 0.009095 | 0.009095 | 0.009095 | 0.0 | 1.61 Comm | 0.02013 | 0.02013 | 0.02013 | 0.0 | 3.57 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.07 Other | | 0.06088 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54169 ave 54169 max 54169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54169 Ave neighs/atom = 466.974 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94036 -20.60592 -20.60592 -17.855976 4.3108154 -0.79483629 -57.083908 -20.60592 0 94100 -20.606098 -20.606098 0.51777681 0.4945319 0.6518497 0.40694883 -20.606098 0 94200 -20.606101 -20.606101 0.017119583 0.31558814 -0.11501056 -0.14921883 -20.606101 0 94300 -20.606101 -20.606101 0.011488686 0.022824736 0.047262775 -0.035621454 -20.606101 0 94400 -20.606101 -20.606101 -0.00054853357 0.0030603122 0.00024222019 -0.0049481331 -20.606101 0 94500 -20.606101 -20.606101 0.00070798992 0.0011712184 0.00094843215 4.3192149e-06 -20.606101 0 94600 -20.606101 -20.606101 -0.0010939218 -0.0014283482 -0.0013615584 -0.00049185876 -20.606101 0 94607 -20.606101 -20.606101 -0.0011487344 -0.00033748551 -0.0010632058 -0.002045512 -20.606101 0 Loop time of 0.922745 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 = -20.6059197537 -20.6061007637 -20.6061007637 Force two-norm initial, final = 0.0755133 3.31513e-06 Force max component initial, final = 0.0730118 2.61624e-06 Final line search alpha, max atom move = 1 2.61624e-06 Iterations, force evaluations = 571 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77538 | 0.77538 | 0.77538 | 0.0 | 84.03 Neigh | 0.013889 | 0.013889 | 0.013889 | 0.0 | 1.51 Comm | 0.033173 | 0.033173 | 0.033173 | 0.0 | 3.59 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.07 Other | | 0.0995 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54182 ave 54182 max 54182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54182 Ave neighs/atom = 467.086 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94607 -20.611506 -20.611506 -23.452943 5.8896088 -0.67008749 -75.578349 -20.611506 0 94700 -20.61183 -20.61183 0.22052749 0.33869311 0.24559503 0.077294318 -20.61183 0 94800 -20.611831 -20.611831 0.0033018163 0.031462923 -0.056387886 0.034830412 -20.611831 0 94900 -20.611831 -20.611831 0.0030619136 0.0049521142 0.014503311 -0.010269684 -20.611831 0 95000 -20.611831 -20.611831 -0.0030773605 0.0006541429 -0.0053812556 -0.0045049688 -20.611831 0 95100 -20.611831 -20.611831 -0.00085923796 -0.00092241709 -0.00092312658 -0.0007321702 -20.611831 0 95160 -20.611831 -20.611831 -2.7868572e-05 -1.6549291e-05 -1.3842275e-05 -5.3214149e-05 -20.611831 0 Loop time of 0.881069 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 = -20.6115058216 -20.6118308929 -20.6118308929 Force two-norm initial, final = 0.100021 8.43234e-08 Force max component initial, final = 0.0966464 6.80475e-08 Final line search alpha, max atom move = 1 6.80475e-08 Iterations, force evaluations = 553 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73001 | 0.73001 | 0.73001 | 0.0 | 82.85 Neigh | 0.02499 | 0.02499 | 0.02499 | 0.0 | 2.84 Comm | 0.031804 | 0.031804 | 0.031804 | 0.0 | 3.61 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.07 Other | | 0.0935 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54191 ave 54191 max 54191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54191 Ave neighs/atom = 467.164 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 : 95160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95160 -20.618665 -20.618665 -29.485344 6.5412755 -0.44533014 -94.551978 -20.618665 0 95200 -20.61914 -20.61914 10.85745 21.325491 6.2782961 4.9685625 -20.61914 0 95300 -20.61918 -20.61918 0.018181992 -0.047020681 -0.0017038009 0.10327046 -20.61918 0 95400 -20.619181 -20.619181 -0.019113832 -0.020593619 -0.0017393747 -0.035008502 -20.619181 0 95500 -20.619181 -20.619181 -0.0042353551 -0.0051485699 -0.0096900848 0.0021325894 -20.619181 0 95600 -20.619181 -20.619181 -0.00032951225 0.00019690777 -0.00047128018 -0.00071416434 -20.619181 0 95700 -20.619181 -20.619181 -6.7256233e-05 3.8693429e-05 -8.886284e-05 -0.00015159929 -20.619181 0 95800 -20.619181 -20.619181 -0.00010671033 0.00040461912 -0.0002039036 -0.00052084652 -20.619181 0 95900 -20.619181 -20.619181 -6.6268571e-06 -5.787925e-06 -5.3749421e-06 -8.7177043e-06 -20.619181 0 96000 -20.619181 -20.619181 -7.7431375e-08 4.9672259e-09 -6.5532094e-08 -1.7172926e-07 -20.619181 0 96100 -20.619181 -20.619181 1.1523962e-08 1.294778e-08 1.6953709e-08 4.6703964e-09 -20.619181 0 96115 -20.619181 -20.619181 -7.7698809e-09 -1.4188287e-08 -4.9510479e-09 -4.1703083e-09 -20.619181 0 Loop time of 1.50806 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 = -20.6186646122 -20.6191805447 -20.6191805447 Force two-norm initial, final = 0.125035 2.08497e-11 Force max component initial, final = 0.120876 1.81315e-11 Final line search alpha, max atom move = 1 1.81315e-11 Iterations, force evaluations = 955 1907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2543 | 1.2543 | 1.2543 | 0.0 | 83.17 Neigh | 0.037325 | 0.037325 | 0.037325 | 0.0 | 2.48 Comm | 0.054537 | 0.054537 | 0.054537 | 0.0 | 3.62 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.02 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.07 Other | | 0.1606 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54217 ave 54217 max 54217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54217 Ave neighs/atom = 467.388 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 : 96115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96115 -20.627487 -20.627487 -35.433967 6.7620827 -0.13894437 -112.92504 -20.627487 0 96200 -20.628229 -20.628229 1.2965313 -2.5105107 3.9434839 2.4566207 -20.628229 0 96300 -20.628238 -20.628238 -0.13360804 -0.092542222 -0.45117086 0.14288897 -20.628238 0 96400 -20.628239 -20.628239 -0.0076332703 -0.029945387 -0.032711027 0.039756603 -20.628239 0 96500 -20.628239 -20.628239 -0.010950668 -0.012164984 -0.0049234848 -0.015763535 -20.628239 0 96600 -20.628239 -20.628239 -0.0026331505 -0.0028392339 -0.0022670118 -0.0027932058 -20.628239 0 96700 -20.628239 -20.628239 -0.0042392834 -0.0047532204 -0.0028865504 -0.0050780794 -20.628239 0 96800 -20.628239 -20.628239 -0.0024923018 -0.0029016429 -0.0006523788 -0.0039228838 -20.628239 0 96900 -20.628239 -20.628239 -0.0013682266 -0.0015013279 -0.0011998354 -0.0014035166 -20.628239 0 97000 -20.628239 -20.628239 2.4064363e-07 1.0787987e-06 -1.9247892e-07 -1.6438888e-07 -20.628239 0 97072 -20.628239 -20.628239 -1.551802e-07 -3.602045e-07 -6.9412426e-08 -3.5923666e-08 -20.628239 0 Loop time of 1.62264 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 = -20.6274869671 -20.628238619 -20.628238619 Force two-norm initial, final = 0.149266 6.77946e-10 Force max component initial, final = 0.144314 4.60117e-10 Final line search alpha, max atom move = 1 4.60117e-10 Iterations, force evaluations = 957 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3463 | 1.3463 | 1.3463 | 0.0 | 82.97 Neigh | 0.034821 | 0.034821 | 0.034821 | 0.0 | 2.15 Comm | 0.059073 | 0.059073 | 0.059073 | 0.0 | 3.64 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.0012438 | 0.0012438 | 0.0012438 | 0.0 | 0.08 Other | | 0.181 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54237 ave 54237 max 54237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54237 Ave neighs/atom = 467.56 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 : 97072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97072 -20.638061 -20.638061 -41.583882 6.0659401 -0.044735012 -130.77285 -20.638061 0 97100 -20.639006 -20.639006 2.1609057 11.875564 7.1318047 -12.524652 -20.639006 0 97200 -20.639093 -20.639093 -1.3819653 -1.8628023 -2.0029607 -0.28013281 -20.639093 0 97300 -20.639093 -20.639093 -0.14995542 -0.13856601 -0.13778226 -0.173518 -20.639093 0 97400 -20.639093 -20.639093 0.0029202002 -0.025653428 -0.027074019 0.061488048 -20.639093 0 97500 -20.639093 -20.639093 -0.0035635821 -0.0024135205 -0.0047234996 -0.0035537261 -20.639093 0 97600 -20.639093 -20.639093 2.5022176e-05 -7.417959e-05 5.0561438e-05 9.8684681e-05 -20.639093 0 97665 -20.639093 -20.639093 5.2330911e-07 8.711762e-06 -1.8556104e-06 -5.2862243e-06 -20.639093 0 Loop time of 0.981542 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 = -20.6380613303 -20.6390932645 -20.6390932645 Force two-norm initial, final = 0.172776 1.34159e-08 Force max component initial, final = 0.167054 1.11227e-08 Final line search alpha, max atom move = 1 1.11227e-08 Iterations, force evaluations = 593 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80507 | 0.80507 | 0.80507 | 0.0 | 82.02 Neigh | 0.034836 | 0.034836 | 0.034836 | 0.0 | 3.55 Comm | 0.036 | 0.036 | 0.036 | 0.0 | 3.67 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.07 Other | | 0.1048 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54257 ave 54257 max 54257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54257 Ave neighs/atom = 467.733 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 : 97665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97665 -20.650454 -20.650454 -47.746965 4.3557892 0.32935985 -147.92604 -20.650454 0 97700 -20.6517 -20.6517 -12.880494 -8.8250987 -6.9105874 -22.905797 -20.6517 0 97800 -20.651799 -20.651799 -0.63784022 -2.6040778 -0.44230633 1.1328634 -20.651799 0 97900 -20.6518 -20.6518 -0.23944784 -0.32493774 -0.26969418 -0.12371161 -20.6518 0 98000 -20.6518 -20.6518 -0.019916438 -0.02693612 -0.0093068165 -0.023506378 -20.6518 0 98100 -20.6518 -20.6518 0.0043161732 0.0051964381 0.0022565311 0.0054955502 -20.6518 0 98133 -20.6518 -20.6518 -0.00024593249 0.0011598253 0.00029988284 -0.0021975056 -20.6518 0 Loop time of 0.80836 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 = -20.6504535338 -20.6517998402 -20.6517998402 Force two-norm initial, final = 0.195345 3.2202e-06 Force max component initial, final = 0.188875 2.80586e-06 Final line search alpha, max atom move = 1 2.80586e-06 Iterations, force evaluations = 468 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63946 | 0.63946 | 0.63946 | 0.0 | 79.11 Neigh | 0.053905 | 0.053905 | 0.053905 | 0.0 | 6.67 Comm | 0.030266 | 0.030266 | 0.030266 | 0.0 | 3.74 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.07 Other | | 0.08405 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54269 ave 54269 max 54269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54269 Ave neighs/atom = 467.836 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 : 98133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98133 -20.664647 -20.664647 -53.560779 1.2802132 1.1633614 -163.12591 -20.664647 0 98200 -20.666273 -20.666273 0.85636784 -6.9752786 14.556821 -5.0124387 -20.666273 0 98300 -20.666317 -20.666317 0.3447023 0.47165472 0.22722811 0.33522408 -20.666317 0 98400 -20.666317 -20.666317 0.20212518 0.08058648 0.0034753586 0.52231369 -20.666317 0 98500 -20.666318 -20.666318 0.11484963 0.079609728 0.20483078 0.060108401 -20.666318 0 98600 -20.666318 -20.666318 0.035251356 0.050965537 0.013998956 0.040789577 -20.666318 0 98700 -20.666318 -20.666318 -0.0024583403 -0.0034637619 -0.00094029422 -0.0029709646 -20.666318 0 98800 -20.666318 -20.666318 5.3363816e-05 8.4102913e-05 -9.2134684e-05 0.00016812322 -20.666318 0 98812 -20.666318 -20.666318 4.4969247e-05 -5.8793699e-05 5.1797756e-05 0.00014190368 -20.666318 0 Loop time of 1.25705 on 1 procs for 679 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.664646689 -20.6663180597 -20.6663180597 Force two-norm initial, final = 0.215387 2.07797e-07 Force max component initial, final = 0.20817 1.81093e-07 Final line search alpha, max atom move = 1 1.81093e-07 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0345 | 1.0345 | 1.0345 | 0.0 | 82.30 Neigh | 0.057507 | 0.057507 | 0.057507 | 0.0 | 4.57 Comm | 0.040282 | 0.040282 | 0.040282 | 0.0 | 3.20 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.06 Other | | 0.1238 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54323 ave 54323 max 54323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54323 Ave neighs/atom = 468.302 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98812 -20.680474 -20.680474 -58.048927 -3.1144132 2.6977422 -173.73011 -20.680474 0 98900 -20.682378 -20.682378 -2.2332935 3.955315 1.5174224 -12.172618 -20.682378 0 99000 -20.682425 -20.682425 0.17314227 0.59189335 -0.11001584 0.037549309 -20.682425 0 99100 -20.682425 -20.682425 -0.27180922 -0.50701827 -0.21449766 -0.093911739 -20.682425 0 99200 -20.682426 -20.682426 0.021674487 0.04769489 0.028671083 -0.011342511 -20.682426 0 99300 -20.682426 -20.682426 0.019723762 -0.012343615 0.032380999 0.039133901 -20.682426 0 99400 -20.682426 -20.682426 0.026789511 0.017259272 0.040159255 0.022950006 -20.682426 0 99500 -20.682426 -20.682426 0.039042876 0.05463841 0.0066966602 0.055793559 -20.682426 0 99600 -20.682426 -20.682426 0.033200662 0.03158317 0.012733655 0.055285163 -20.682426 0 99700 -20.682426 -20.682426 -0.017515039 -0.043388456 -0.0066209365 -0.0025357236 -20.682426 0 99800 -20.682426 -20.682426 -0.0047463303 -0.0092708546 0.0098600523 -0.014828189 -20.682426 0 99900 -20.682426 -20.682426 -0.00022786559 -0.0006189278 0.00041743152 -0.00048210048 -20.682426 0 100000 -20.682426 -20.682426 -0.00021291538 -0.00075072801 -0.00025039514 0.00036237702 -20.682426 0 100100 -20.682426 -20.682426 -1.52629e-06 4.6047649e-07 -6.290281e-06 1.2509344e-06 -20.682426 0 100200 -20.682426 -20.682426 -2.8020962e-07 1.8309173e-06 -2.626131e-06 -4.5415198e-08 -20.682426 0 100300 -20.682426 -20.682426 3.7151325e-07 2.4458731e-07 8.1440646e-07 5.5545981e-08 -20.682426 0 100331 -20.682426 -20.682426 4.2002132e-08 -1.6273208e-07 -1.6160904e-07 4.5034752e-07 -20.682426 0 Loop time of 2.14955 on 1 procs for 1519 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6804735221 -20.6824257704 -20.6824257704 Force two-norm initial, final = 0.22959 6.69642e-10 Force max component initial, final = 0.221571 5.74391e-10 Final line search alpha, max atom move = 1 5.74391e-10 Iterations, force evaluations = 1519 3035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7823 | 1.7823 | 1.7823 | 0.0 | 82.91 Neigh | 0.076056 | 0.076056 | 0.076056 | 0.0 | 3.54 Comm | 0.078229 | 0.078229 | 0.078229 | 0.0 | 3.64 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.02 Modify | 0.0014534 | 0.0014534 | 0.0014534 | 0.0 | 0.07 Other | | 0.2112 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54403 ave 54403 max 54403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54403 Ave neighs/atom = 468.991 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100331 -20.697465 -20.697465 -61.016072 -9.2287981 5.1858877 -179.00531 -20.697465 0 100400 -20.699553 -20.699553 7.2760516 11.827139 4.1903819 5.8106343 -20.699553 0 100500 -20.69958 -20.69958 0.044295693 0.69600262 -0.41620732 -0.14690822 -20.69958 0 100600 -20.699581 -20.699581 0.11521557 0.16321125 0.04193429 0.14050118 -20.699581 0 100700 -20.699581 -20.699581 0.0018164891 0.095837984 0.060172238 -0.15056075 -20.699581 0 100800 -20.699581 -20.699581 -0.012984801 -0.019120631 -0.0052736669 -0.014560104 -20.699581 0 100900 -20.699581 -20.699581 0.010752334 0.018773398 0.025795232 -0.012311629 -20.699581 0 101000 -20.699581 -20.699581 0.00077233981 0.0022207575 0.0021513937 -0.0020551317 -20.699581 0 101100 -20.699581 -20.699581 -0.00025851879 -0.00098215245 0.0022553306 -0.0020487345 -20.699581 0 101153 -20.699581 -20.699581 1.9396618e-07 1.0112465e-06 -5.0725862e-07 7.7910689e-08 -20.699581 0 Loop time of 1.21308 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 = -20.697464855 -20.6995806756 -20.6995806756 Force two-norm initial, final = 0.23699 3.51777e-09 Force max component initial, final = 0.228156 1.28795e-09 Final line search alpha, max atom move = 0.5 6.43974e-10 Iterations, force evaluations = 822 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0021 | 1.0021 | 1.0021 | 0.0 | 82.61 Neigh | 0.044781 | 0.044781 | 0.044781 | 0.0 | 3.69 Comm | 0.0435 | 0.0435 | 0.0435 | 0.0 | 3.59 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.07 Other | | 0.1217 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54439 ave 54439 max 54439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54439 Ave neighs/atom = 469.302 Neighbor list builds = 43 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 : 101153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101153 -20.714705 -20.714705 -60.437218 -16.849607 9.660144 -174.12219 -20.714705 0 101200 -20.716671 -20.716671 -6.7809663 -19.539592 0.93288737 -1.7361947 -20.716671 0 101300 -20.71675 -20.71675 0.12556679 0.27751641 0.3309296 -0.23174564 -20.71675 0 101400 -20.716751 -20.716751 -0.034013262 0.29687167 -0.23694367 -0.16196778 -20.716751 0 101500 -20.716751 -20.716751 -0.026380393 -0.077434086 -0.019499465 0.017792372 -20.716751 0 101600 -20.716751 -20.716751 -6.4251893e-05 0.00032884662 -0.00044812353 -7.3478772e-05 -20.716751 0 101700 -20.716751 -20.716751 -4.335153e-05 0.00010361736 -0.00017042714 -6.3244816e-05 -20.716751 0 101800 -20.716751 -20.716751 4.2482075e-05 9.4147252e-05 7.6900463e-05 -4.3601491e-05 -20.716751 0 101877 -20.716751 -20.716751 3.2012765e-08 3.6097765e-08 3.0329418e-08 2.9611113e-08 -20.716751 0 Loop time of 1.08884 on 1 procs for 724 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 = -20.7147054832 -20.7167507295 -20.7167507295 Force two-norm initial, final = 0.231632 4.64973e-10 Force max component initial, final = 0.221792 1.17687e-10 Final line search alpha, max atom move = 0.5 5.88437e-11 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89522 | 0.89522 | 0.89522 | 0.0 | 82.22 Neigh | 0.044251 | 0.044251 | 0.044251 | 0.0 | 4.06 Comm | 0.039138 | 0.039138 | 0.039138 | 0.0 | 3.59 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.07 Other | | 0.1093 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54504 ave 54504 max 54504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54504 Ave neighs/atom = 469.862 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 : 101877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101877 -20.730684 -20.730684 -54.921254 -25.826586 16.137862 -155.07504 -20.730684 0 101900 -20.732157 -20.732157 -3.3527618 -2.3278376 -4.8023602 -2.9280877 -20.732157 0 102000 -20.732328 -20.732328 -3.1034517 -3.7567372 -2.021858 -3.53176 -20.732328 0 102100 -20.732328 -20.732328 0.0058739749 -0.037016591 0.028355526 0.02628299 -20.732328 0 102200 -20.732328 -20.732328 -0.0055016933 -0.019652463 -0.0014770621 0.0046244454 -20.732328 0 102235 -20.732328 -20.732328 1.4376093e-06 -0.00020218514 0.0001898439 1.6654062e-05 -20.732328 0 Loop time of 0.631118 on 1 procs for 358 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 = -20.7306837471 -20.7323284764 -20.7323284764 Force two-norm initial, final = 0.208923 8.19621e-07 Force max component initial, final = 0.197412 2.5724e-07 Final line search alpha, max atom move = 0.5 1.2862e-07 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48637 | 0.48637 | 0.48637 | 0.0 | 77.07 Neigh | 0.058138 | 0.058138 | 0.058138 | 0.0 | 9.21 Comm | 0.023825 | 0.023825 | 0.023825 | 0.0 | 3.78 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.07 Other | | 0.06226 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7779 ave 7779 max 7779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54508 ave 54508 max 54508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54508 Ave neighs/atom = 469.897 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 : 102235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102235 -20.743383 -20.743383 -44.501611 -36.478489 24.233297 -121.25964 -20.743383 0 102300 -20.744336 -20.744336 -0.65877442 6.0592578 2.5936301 -10.629211 -20.744336 0 102400 -20.744367 -20.744367 -0.94719086 -2.3124975 0.16998523 -0.69906032 -20.744367 0 102500 -20.74437 -20.74437 0.018508069 -0.39801465 -0.5888932 1.0424321 -20.74437 0 102600 -20.744371 -20.744371 -0.63049333 0.0425093 -0.02319681 -1.9107925 -20.744371 0 102700 -20.744371 -20.744371 0.0077126725 0.0068665471 0.0084644571 0.0078070132 -20.744371 0 102800 -20.744371 -20.744371 0.00020538088 0.00023278239 0.00015580014 0.00022756012 -20.744371 0 102900 -20.744371 -20.744371 1.9455198e-05 1.3188626e-05 1.893071e-05 2.624626e-05 -20.744371 0 102945 -20.744371 -20.744371 1.2047248e-08 -6.6759535e-07 -7.5106645e-07 1.4548035e-06 -20.744371 0 Loop time of 1.04716 on 1 procs for 710 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7433832891 -20.7443713755 -20.7443713755 Force two-norm initial, final = 0.169913 4.10679e-09 Force max component initial, final = 0.154286 1.85123e-09 Final line search alpha, max atom move = 0.5 9.25614e-10 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8721 | 0.8721 | 0.8721 | 0.0 | 83.28 Neigh | 0.031891 | 0.031891 | 0.031891 | 0.0 | 3.05 Comm | 0.037399 | 0.037399 | 0.037399 | 0.0 | 3.57 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.07 Other | | 0.1049 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54512 ave 54512 max 54512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54512 Ave neighs/atom = 469.931 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 : 102945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102945 -20.750908 -20.750908 -26.10222 -42.497746 33.725709 -69.534622 -20.750908 0 103000 -20.751243 -20.751243 -4.5773498 -2.8371083 -3.5148015 -7.3801396 -20.751243 0 103100 -20.751252 -20.751252 -0.2066464 -0.4444311 -0.12306981 -0.052438301 -20.751252 0 103200 -20.751252 -20.751252 -0.3412571 0.058203871 -0.41108974 -0.67088543 -20.751252 0 103300 -20.751252 -20.751252 0.18012451 0.16018865 0.20456299 0.17562188 -20.751252 0 103400 -20.751253 -20.751253 0.11276817 0.064585062 0.18427128 0.089448173 -20.751253 0 103500 -20.751253 -20.751253 0.00037614034 0.00038196816 0.0026405485 -0.0018940956 -20.751253 0 103600 -20.751253 -20.751253 3.3138134e-06 -1.6033149e-05 1.6205675e-05 9.7689134e-06 -20.751253 0 103683 -20.751253 -20.751253 -5.3430284e-06 -3.8894696e-06 -6.0716749e-06 -6.0679406e-06 -20.751253 0 Loop time of 1.09942 on 1 procs for 738 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7509080727 -20.7512526472 -20.7512526472 Force two-norm initial, final = 0.115229 1.44825e-08 Force max component initial, final = 0.088439 7.71891e-09 Final line search alpha, max atom move = 1 7.71891e-09 Iterations, force evaluations = 738 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92532 | 0.92532 | 0.92532 | 0.0 | 84.16 Neigh | 0.020545 | 0.020545 | 0.020545 | 0.0 | 1.87 Comm | 0.039005 | 0.039005 | 0.039005 | 0.0 | 3.55 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.07 Other | | 0.1136 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54350 ave 54350 max 54350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54350 Ave neighs/atom = 468.534 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 : 103683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103683 -20.752517 -20.752517 -4.9655022 -44.060818 42.043369 -12.879058 -20.752517 0 103700 -20.752554 -20.752554 1.8638427 2.5557596 4.5842629 -1.5484945 -20.752554 0 103800 -20.752557 -20.752557 0.063412948 -0.40739012 0.1494486 0.44818036 -20.752557 0 103900 -20.752557 -20.752557 0.019664054 0.10223511 0.083537026 -0.12677997 -20.752557 0 104000 -20.752557 -20.752557 0.067429313 0.056787041 0.083730577 0.06177032 -20.752557 0 104100 -20.752557 -20.752557 -0.018572671 -0.031567579 -0.010785425 -0.01336501 -20.752557 0 104200 -20.752557 -20.752557 -0.00066700325 0.00058490658 -0.0030131623 0.00042724603 -20.752557 0 104300 -20.752557 -20.752557 -2.4970333e-06 -1.4653247e-05 -6.8527388e-07 7.8474211e-06 -20.752557 0 104389 -20.752557 -20.752557 -1.0193764e-08 4.6555248e-08 2.1607304e-08 -9.8743845e-08 -20.752557 0 Loop time of 1.07608 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 = -20.752517457 -20.7525572938 -20.7525572938 Force two-norm initial, final = 0.0795124 9.50497e-10 Force max component initial, final = 0.0560276 1.66333e-10 Final line search alpha, max atom move = 0.5 8.31664e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91172 | 0.91172 | 0.91172 | 0.0 | 84.73 Neigh | 0.011671 | 0.011671 | 0.011671 | 0.0 | 1.08 Comm | 0.037844 | 0.037844 | 0.037844 | 0.0 | 3.52 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.08 Other | | 0.1139 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54391 ave 54391 max 54391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54391 Ave neighs/atom = 468.888 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 : 104389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104389 -20.74842 -20.74842 16.215928 3.0523573 2.7048573 42.890568 -20.74842 0 104400 -20.748511 -20.748511 -1.5202951 0.86770297 -1.8302267 -3.5983615 -20.748511 0 104500 -20.748533 -20.748533 -0.037207323 -0.035412576 -0.095007959 0.018798567 -20.748533 0 104600 -20.748533 -20.748533 -0.010318125 -0.045393739 0.011039274 0.003400089 -20.748533 0 104700 -20.748533 -20.748533 0.0014470887 -0.0010148259 0.00092478093 0.0044313111 -20.748533 0 104744 -20.748533 -20.748533 -1.2098211e-05 -0.00016763076 0.00013437017 -3.034041e-06 -20.748533 0 Loop time of 0.543283 on 1 procs for 355 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 = -20.7484204795 -20.7485331336 -20.7485331336 Force two-norm initial, final = 0.0571148 1.36315e-06 Force max component initial, final = 0.0545374 2.97696e-07 Final line search alpha, max atom move = 0.5 1.48848e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44986 | 0.44986 | 0.44986 | 0.0 | 82.80 Neigh | 0.017667 | 0.017667 | 0.017667 | 0.0 | 3.25 Comm | 0.019508 | 0.019508 | 0.019508 | 0.0 | 3.59 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.07 Other | | 0.05576 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54419 ave 54419 max 54419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54419 Ave neighs/atom = 469.129 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 : 104744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104744 -20.744248 -20.744248 17.133779 -39.123696 44.393559 46.131474 -20.744248 0 104800 -20.744389 -20.744389 -0.38254182 1.0015673 0.68078745 -2.8299802 -20.744389 0 104900 -20.744392 -20.744392 0.18136305 0.18930145 -0.043946755 0.39873445 -20.744392 0 105000 -20.744392 -20.744392 0.24633271 0.36560888 -0.0066330285 0.38002227 -20.744392 0 105100 -20.744392 -20.744392 -0.011843022 0.4821738 -0.68347749 0.16577462 -20.744392 0 105200 -20.744392 -20.744392 -0.01285602 -0.013735088 -0.0091288106 -0.015704162 -20.744392 0 105300 -20.744392 -20.744392 0.00078203663 0.010846505 -0.011562058 0.0030616627 -20.744392 0 105400 -20.744392 -20.744392 0.00029170346 -4.5870086e-05 0.00095828441 -3.7303944e-05 -20.744392 0 105450 -20.744392 -20.744392 -3.460228e-07 6.0993222e-07 -2.1785443e-06 5.3054371e-07 -20.744392 0 Loop time of 1.00855 on 1 procs for 706 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 = -20.7442484247 -20.7443919898 -20.7443919898 Force two-norm initial, final = 0.0970009 1.4523e-07 Force max component initial, final = 0.0586655 3.31136e-08 Final line search alpha, max atom move = 0.5 1.65568e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85308 | 0.85308 | 0.85308 | 0.0 | 84.59 Neigh | 0.016456 | 0.016456 | 0.016456 | 0.0 | 1.63 Comm | 0.035496 | 0.035496 | 0.035496 | 0.0 | 3.52 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.07 Other | | 0.1026 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54369 ave 54369 max 54369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54369 Ave neighs/atom = 468.698 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 : 105450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105450 -20.737431 -20.737431 27.903419 -34.452881 43.19437 74.968768 -20.737431 0 105500 -20.737735 -20.737735 -1.6169732 5.9366363 -0.83782567 -9.9497301 -20.737735 0 105600 -20.737757 -20.737757 -0.13381526 -0.16815432 0.23409277 -0.46738424 -20.737757 0 105700 -20.737758 -20.737758 -0.50320895 -0.54210799 -0.82797092 -0.13954796 -20.737758 0 105800 -20.737759 -20.737759 0.021634248 0.27911478 0.17764468 -0.39185672 -20.737759 0 105900 -20.737759 -20.737759 0.013135151 0.02703148 0.010613671 0.0017603008 -20.737759 0 106000 -20.737759 -20.737759 0.00025043526 0.00022002389 0.00055743747 -2.6155576e-05 -20.737759 0 106100 -20.737759 -20.737759 8.589218e-07 2.2319072e-06 2.3441617e-06 -1.9993035e-06 -20.737759 0 106156 -20.737759 -20.737759 1.4758168e-09 -5.8356321e-08 2.3462673e-07 -1.7184296e-07 -20.737759 0 Loop time of 1.08067 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 = -20.7374305016 -20.737759294 -20.737759294 Force two-norm initial, final = 0.121606 4.64427e-09 Force max component initial, final = 0.0953503 9.38343e-10 Final line search alpha, max atom move = 0.5 4.69172e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88973 | 0.88973 | 0.88973 | 0.0 | 82.33 Neigh | 0.04021 | 0.04021 | 0.04021 | 0.0 | 3.72 Comm | 0.039254 | 0.039254 | 0.039254 | 0.0 | 3.63 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.07 Other | | 0.1105 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54376 ave 54376 max 54376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54376 Ave neighs/atom = 468.759 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 : 106156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106156 -20.72988 -20.72988 31.511364 -28.604508 38.237323 84.901277 -20.72988 0 106200 -20.730272 -20.730272 -1.1321142 -2.4851141 -1.7992249 0.88799645 -20.730272 0 106300 -20.730289 -20.730289 -0.10756737 0.063260805 -0.47147618 0.085513256 -20.730289 0 106400 -20.730289 -20.730289 -0.078056102 0.54378099 -0.12494236 -0.65300694 -20.730289 0 106500 -20.730289 -20.730289 -0.092540974 -0.066451197 -0.057025638 -0.15414609 -20.730289 0 106600 -20.730289 -20.730289 0.0072938556 0.0054988787 0.0076148221 0.0087678662 -20.730289 0 106700 -20.730289 -20.730289 0.00074269639 0.0012258153 -0.0016027889 0.0026050628 -20.730289 0 106800 -20.730289 -20.730289 6.5767049e-07 -3.5220175e-06 6.0068329e-09 5.4890221e-06 -20.730289 0 106862 -20.730289 -20.730289 -2.2150337e-10 -3.9790355e-09 1.0053691e-08 -6.7391655e-09 -20.730289 0 Loop time of 1.09492 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7298798613 -20.7302893035 -20.7302893035 Force two-norm initial, final = 0.127759 2.04848e-10 Force max component initial, final = 0.108006 5.13316e-11 Final line search alpha, max atom move = 0.5 2.56658e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92135 | 0.92135 | 0.92135 | 0.0 | 84.15 Neigh | 0.017573 | 0.017573 | 0.017573 | 0.0 | 1.60 Comm | 0.039038 | 0.039038 | 0.039038 | 0.0 | 3.57 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.07 Other | | 0.116 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54324 ave 54324 max 54324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54324 Ave neighs/atom = 468.31 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 : 106862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106862 -20.722798 -20.722798 30.094604 -23.337129 32.246088 81.374854 -20.722798 0 106900 -20.723152 -20.723152 1.0246639 0.9281727 0.92581098 1.2200081 -20.723152 0 107000 -20.723171 -20.723171 -0.0087983438 -0.056073467 -0.015495009 0.045173444 -20.723171 0 107100 -20.723171 -20.723171 0.0055125668 0.0089434464 0.0065488883 0.0010453657 -20.723171 0 107108 -20.723171 -20.723171 0.00025750336 0.00048366602 0.0012441847 -0.00095534065 -20.723171 0 Loop time of 0.365776 on 1 procs for 246 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 = -20.722798138 -20.7231709261 -20.7231709261 Force two-norm initial, final = 0.119024 2.3178e-06 Force max component initial, final = 0.103545 1.58342e-06 Final line search alpha, max atom move = 1 1.58342e-06 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29574 | 0.29574 | 0.29574 | 0.0 | 80.85 Neigh | 0.021219 | 0.021219 | 0.021219 | 0.0 | 5.80 Comm | 0.013201 | 0.013201 | 0.013201 | 0.0 | 3.61 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.07 Other | | 0.03529 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54317 ave 54317 max 54317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54317 Ave neighs/atom = 468.25 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 : 107108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107108 -20.716864 -20.716864 25.377855 -17.706033 25.13578 68.703817 -20.716864 0 107200 -20.717131 -20.717131 0.59425668 0.038164405 0.96169534 0.7829103 -20.717131 0 107300 -20.717132 -20.717132 0.05844675 0.072697206 -0.015282243 0.11792529 -20.717132 0 107400 -20.717132 -20.717132 0.0928836 0.071918441 0.19230162 0.014430743 -20.717132 0 107500 -20.717132 -20.717132 0.003058335 -0.00097528634 0.066189118 -0.056038827 -20.717132 0 107600 -20.717132 -20.717132 0.0099007623 0.0095192201 0.018781414 0.0014016529 -20.717132 0 107700 -20.717132 -20.717132 0.0027589317 0.0068652373 0.0015265426 -0.00011498483 -20.717132 0 107800 -20.717132 -20.717132 0.00027099512 0.00070440506 2.4296508e-05 8.4283792e-05 -20.717132 0 107807 -20.717132 -20.717132 -0.00022370969 -4.5248338e-05 -0.0022955164 0.0016696357 -20.717132 0 Loop time of 1.00643 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 = -20.7168637601 -20.7171319912 -20.7171319912 Force two-norm initial, final = 0.0990292 3.68249e-06 Force max component initial, final = 0.0874427 2.92208e-06 Final line search alpha, max atom move = 1 2.92208e-06 Iterations, force evaluations = 699 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85557 | 0.85557 | 0.85557 | 0.0 | 85.01 Neigh | 0.010993 | 0.010993 | 0.010993 | 0.0 | 1.09 Comm | 0.035498 | 0.035498 | 0.035498 | 0.0 | 3.53 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.08 Other | | 0.1035 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54340 ave 54340 max 54340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54340 Ave neighs/atom = 468.448 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 : 107807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107807 -20.712434 -20.712434 18.916239 -12.480646 17.746135 51.483228 -20.712434 0 107900 -20.712585 -20.712585 -0.66255543 -1.27441 -0.055418208 -0.65783807 -20.712585 0 108000 -20.712586 -20.712586 -0.1906889 -0.20364465 0.2686549 -0.63707694 -20.712586 0 108100 -20.712586 -20.712586 -0.00042627163 -0.0014873674 -0.00018629613 0.00039484865 -20.712586 0 108164 -20.712586 -20.712586 -0.00018977098 -0.00018709821 -0.00018999983 -0.00019221489 -20.712586 0 Loop time of 0.54407 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 = linesearch alpha is zero Energy initial, next-to-last, final = -20.7124336031 -20.7125864328 -20.7125864328 Force two-norm initial, final = 0.0735673 6.2166e-07 Force max component initial, final = 0.0655387 2.44686e-07 Final line search alpha, max atom move = 0.5 1.22343e-07 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45294 | 0.45294 | 0.45294 | 0.0 | 83.25 Neigh | 0.014368 | 0.014368 | 0.014368 | 0.0 | 2.64 Comm | 0.019651 | 0.019651 | 0.019651 | 0.0 | 3.61 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.07 Other | | 0.05666 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54341 ave 54341 max 54341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54341 Ave neighs/atom = 468.457 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 : 108164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108164 -20.709696 -20.709696 12.01314 -7.6254244 11.27437 32.390475 -20.709696 0 108200 -20.709752 -20.709752 -4.9099548 -6.9219976 -4.2491626 -3.5587041 -20.709752 0 108300 -20.709757 -20.709757 0.019727739 0.08156883 -0.066932339 0.044546726 -20.709757 0 108400 -20.709757 -20.709757 -0.0038347304 -0.0045809654 -0.0082450016 0.0013217756 -20.709757 0 108500 -20.709757 -20.709757 -0.00037992287 0.00013112529 -0.00078105265 -0.00048984125 -20.709757 0 108600 -20.709757 -20.709757 9.2240039e-05 0.00010993405 0.00022260043 -5.5814358e-05 -20.709757 0 108700 -20.709757 -20.709757 -1.2923707e-06 -1.2787677e-06 -2.0648233e-06 -5.3352106e-07 -20.709757 0 108800 -20.709757 -20.709757 8.3933214e-09 3.2064501e-09 3.2911401e-09 1.8682374e-08 -20.709757 0 108822 -20.709757 -20.709757 8.5862795e-09 9.9008145e-09 1.5762349e-08 9.5674964e-11 -20.709757 0 Loop time of 0.97241 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 = -20.7096960319 -20.7097574057 -20.7097574057 Force two-norm initial, final = 0.0462636 2.57967e-11 Force max component initial, final = 0.0412398 2.00705e-11 Final line search alpha, max atom move = 1 2.00705e-11 Iterations, force evaluations = 658 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82312 | 0.82312 | 0.82312 | 0.0 | 84.65 Neigh | 0.011683 | 0.011683 | 0.011683 | 0.0 | 1.20 Comm | 0.034546 | 0.034546 | 0.034546 | 0.0 | 3.55 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.07 Other | | 0.1022 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54329 ave 54329 max 54329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54329 Ave neighs/atom = 468.353 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 : 108822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108822 -20.708729 -20.708729 4.391074 -2.5776905 4.0722668 11.678646 -20.708729 0 108900 -20.708738 -20.708738 0.035895108 0.14651805 -0.0049950622 -0.033837667 -20.708738 0 109000 -20.708739 -20.708739 0.17849202 0.11196772 0.20334616 0.22016217 -20.708739 0 109100 -20.708739 -20.708739 0.00083195618 0.00082777109 0.00048781206 0.0011802854 -20.708739 0 109138 -20.708739 -20.708739 -0.00010367388 -0.00050049646 0.00025940911 -6.99343e-05 -20.708739 0 Loop time of 0.45822 on 1 procs for 316 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7087286103 -20.7087385419 -20.7087385419 Force two-norm initial, final = 0.0167654 7.45215e-07 Force max component initial, final = 0.0148709 6.37331e-07 Final line search alpha, max atom move = 1 6.37331e-07 Iterations, force evaluations = 316 631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38947 | 0.38947 | 0.38947 | 0.0 | 85.00 Neigh | 0.0049069 | 0.0049069 | 0.0049069 | 0.0 | 1.07 Comm | 0.016159 | 0.016159 | 0.016159 | 0.0 | 3.53 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.07 Other | | 0.04732 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54297 ave 54297 max 54297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54297 Ave neighs/atom = 468.078 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109138 -20.709554 -20.709554 -3.4065928 1.5649433 -2.845903 -8.9388188 -20.709554 0 109200 -20.70956 -20.70956 -0.0020660147 0.44297328 0.012976015 -0.46214734 -20.70956 0 109300 -20.70956 -20.70956 0.067001019 0.024239537 0.40670689 -0.22994337 -20.70956 0 109400 -20.70956 -20.70956 0.049395462 0.13400272 0.2100337 -0.19585004 -20.70956 0 109500 -20.70956 -20.70956 0.0096275105 0.15531623 -0.10357943 -0.02285427 -20.70956 0 109600 -20.709561 -20.709561 -0.0046728583 -0.0010302125 -0.0066587754 -0.006329587 -20.709561 0 109677 -20.709561 -20.709561 -0.00053919339 -0.00012331378 -0.00068973843 -0.00080452796 -20.709561 0 Loop time of 0.794583 on 1 procs for 539 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7095539306 -20.7095605047 -20.7095605047 Force two-norm initial, final = 0.0126745 1.5253e-06 Force max component initial, final = 0.0113826 1.02448e-06 Final line search alpha, max atom move = 1 1.02448e-06 Iterations, force evaluations = 539 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68033 | 0.68033 | 0.68033 | 0.0 | 85.62 Neigh | 0.0017691 | 0.0017691 | 0.0017691 | 0.0 | 0.22 Comm | 0.027982 | 0.027982 | 0.027982 | 0.0 | 3.52 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.07 Other | | 0.08383 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54283 ave 54283 max 54283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54283 Ave neighs/atom = 467.957 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 : 109677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109677 -20.712145 -20.712145 -10.449224 6.7833701 -9.552019 -28.579022 -20.712145 0 109700 -20.712189 -20.712189 1.1099251 3.8577407 0.43200159 -0.95996688 -20.712189 0 109800 -20.712195 -20.712195 0.65694754 1.3876503 0.32408928 0.25910302 -20.712195 0 109900 -20.712195 -20.712195 -0.17557447 -0.21336818 -0.0424311 -0.27092414 -20.712195 0 110000 -20.712195 -20.712195 -0.075626179 -0.27188892 0.0048065012 0.040203884 -20.712195 0 110100 -20.712195 -20.712195 -0.019100061 -0.015661933 -0.020447503 -0.021190747 -20.712195 0 110200 -20.712195 -20.712195 -0.0020252371 -0.0025774963 -0.0018576033 -0.0016406117 -20.712195 0 110300 -20.712195 -20.712195 -2.2191797e-05 -2.57392e-05 -3.6320555e-05 -4.5156343e-06 -20.712195 0 110383 -20.712195 -20.712195 3.5543067e-09 -3.6142943e-09 7.2455758e-09 7.0316387e-09 -20.712195 0 Loop time of 1.10332 on 1 procs for 706 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 = -20.7121453727 -20.7121953506 -20.7121953506 Force two-norm initial, final = 0.040668 5.31288e-10 Force max component initial, final = 0.036391 1.40158e-10 Final line search alpha, max atom move = 0.5 7.00792e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92818 | 0.92818 | 0.92818 | 0.0 | 84.13 Neigh | 0.013118 | 0.013118 | 0.013118 | 0.0 | 1.19 Comm | 0.038169 | 0.038169 | 0.038169 | 0.0 | 3.46 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.07 Other | | 0.1229 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54275 ave 54275 max 54275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54275 Ave neighs/atom = 467.888 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 : 110383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110383 -20.716435 -20.716435 -16.943054 11.590894 -15.922399 -46.497657 -20.716435 0 110400 -20.71655 -20.71655 0.71157101 -1.9651544 3.0099643 1.0899031 -20.71655 0 110500 -20.716568 -20.716568 0.46446652 -0.21838468 0.62857032 0.98321391 -20.716568 0 110600 -20.716568 -20.716568 0.17582287 0.19871855 0.30101313 0.027736942 -20.716568 0 110700 -20.716568 -20.716568 0.014054584 0.0033047803 0.16060713 -0.12174815 -20.716568 0 110800 -20.716568 -20.716568 -0.0050700796 0.0049539284 0.050511154 -0.070675321 -20.716568 0 110900 -20.716568 -20.716568 0.030860761 0.002476229 0.080395933 0.0097101197 -20.716568 0 111000 -20.716568 -20.716568 0.0059474034 0.0060393937 0.0059153219 0.0058874947 -20.716568 0 111100 -20.716568 -20.716568 -0.00028484952 -0.00032058875 -0.0002481371 -0.00028582271 -20.716568 0 111200 -20.716568 -20.716568 -7.2954475e-05 -0.00027027247 0.00012532673 -7.3917687e-05 -20.716568 0 111300 -20.716568 -20.716568 -6.6548456e-07 -7.3410405e-07 -6.3436686e-07 -6.2798276e-07 -20.716568 0 111400 -20.716568 -20.716568 -6.2691758e-08 8.0644371e-08 -2.3609671e-07 -3.2622935e-08 -20.716568 0 111443 -20.716568 -20.716568 4.7259721e-09 2.7906275e-09 4.3565216e-09 7.0307671e-09 -20.716568 0 Loop time of 1.70606 on 1 procs for 1060 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7164353346 -20.7165682053 -20.7165682053 Force two-norm initial, final = 0.0664488 1.29061e-11 Force max component initial, final = 0.0592022 8.952e-12 Final line search alpha, max atom move = 1 8.952e-12 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.439 | 1.439 | 1.439 | 0.0 | 84.35 Neigh | 0.020648 | 0.020648 | 0.020648 | 0.0 | 1.21 Comm | 0.060646 | 0.060646 | 0.060646 | 0.0 | 3.55 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.02 Modify | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 0.07 Other | | 0.1843 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54279 ave 54279 max 54279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54279 Ave neighs/atom = 467.922 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 : 111443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111443 -20.722235 -20.722235 -22.518285 16.133151 -22.128787 -61.55922 -20.722235 0 111500 -20.722466 -20.722466 -0.92653045 0.12785306 -1.1146663 -1.7927781 -20.722466 0 111600 -20.72247 -20.72247 -0.093841492 0.43319104 -0.64444829 -0.070267221 -20.72247 0 111700 -20.722472 -20.722472 -0.26755489 0.069344112 -0.88475374 0.012744959 -20.722472 0 111800 -20.722473 -20.722473 -0.73141636 -2.740197 0.079772543 0.46617536 -20.722473 0 111900 -20.722473 -20.722473 -0.07242769 -0.14445556 -0.00042561821 -0.072401893 -20.722473 0 112000 -20.722473 -20.722473 0.026252487 -0.010397209 0.033040563 0.056114107 -20.722473 0 112100 -20.722473 -20.722473 0.01085891 -0.026317333 0.045014203 0.013879861 -20.722473 0 112200 -20.722473 -20.722473 0.0011501105 -0.00063276928 0.0090083878 -0.0049252869 -20.722473 0 112300 -20.722473 -20.722473 -0.00035121922 -0.0022862347 0.00042426036 0.0008083167 -20.722473 0 112400 -20.722473 -20.722473 -6.9345153e-07 5.1072578e-05 3.149654e-05 -8.4649473e-05 -20.722473 0 112406 -20.722473 -20.722473 5.5310715e-05 -6.4960036e-05 0.00011849654 0.00011239564 -20.722473 0 Loop time of 1.61987 on 1 procs for 963 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 = -20.7222352949 -20.7224732895 -20.7224732895 Force two-norm initial, final = 0.0886413 2.25867e-07 Force max component initial, final = 0.0783675 1.50828e-07 Final line search alpha, max atom move = 1 1.50828e-07 Iterations, force evaluations = 963 1925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3567 | 1.3567 | 1.3567 | 0.0 | 83.75 Neigh | 0.025194 | 0.025194 | 0.025194 | 0.0 | 1.56 Comm | 0.058007 | 0.058007 | 0.058007 | 0.0 | 3.58 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.001153 | 0.001153 | 0.001153 | 0.0 | 0.07 Other | | 0.1786 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54270 ave 54270 max 54270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54270 Ave neighs/atom = 467.845 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 : 112406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112406 -20.729197 -20.729197 -26.95799 20.613647 -28.239839 -73.247779 -20.729197 0 112500 -20.729533 -20.729533 -1.5720478 -0.3590938 -1.0473695 -3.3096802 -20.729533 0 112600 -20.729535 -20.729535 -0.22673222 -0.59908648 -0.18051999 0.099409809 -20.729535 0 112700 -20.729535 -20.729535 0.0090770477 0.019253308 0.0019326133 0.0060452219 -20.729535 0 112735 -20.729535 -20.729535 0.00075800913 -0.0045341773 -0.00039446162 0.0072026663 -20.729535 0 Loop time of 0.597918 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 = -20.7291973313 -20.7295354676 -20.7295354676 Force two-norm initial, final = 0.106648 1.43731e-05 Force max component initial, final = 0.0932291 9.16791e-06 Final line search alpha, max atom move = 1 9.16791e-06 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47267 | 0.47267 | 0.47267 | 0.0 | 79.05 Neigh | 0.039362 | 0.039362 | 0.039362 | 0.0 | 6.58 Comm | 0.022317 | 0.022317 | 0.022317 | 0.0 | 3.73 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.01 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.07 Other | | 0.06311 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54279 ave 54279 max 54279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54279 Ave neighs/atom = 467.922 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 : 112735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112735 -20.736689 -20.736689 -28.282557 25.678937 -33.917249 -76.60936 -20.736689 0 112800 -20.737061 -20.737061 2.7056084 4.387902 0.72060359 3.0083197 -20.737061 0 112900 -20.73707 -20.73707 -0.20355958 -0.14567859 -0.21407139 -0.25092876 -20.73707 0 113000 -20.737071 -20.737071 0.011281802 0.0038852287 0.0052893357 0.024670842 -20.737071 0 113100 -20.737071 -20.737071 -0.01225118 -0.013592076 -0.023003985 -0.0001574785 -20.737071 0 113200 -20.737071 -20.737071 -0.00052054457 -0.0005634236 -0.00055843712 -0.00043977301 -20.737071 0 113300 -20.737071 -20.737071 -0.00016139352 -8.3008056e-05 -0.00028851298 -0.00011265953 -20.737071 0 113389 -20.737071 -20.737071 5.6027027e-06 3.1174756e-06 -9.2719287e-06 2.2962561e-05 -20.737071 0 Loop time of 1.07645 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 = -20.7366885915 -20.7370705605 -20.7370705605 Force two-norm initial, final = 0.114999 3.19622e-08 Force max component initial, final = 0.0974848 2.92213e-08 Final line search alpha, max atom move = 1 2.92213e-08 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8931 | 0.8931 | 0.8931 | 0.0 | 82.97 Neigh | 0.029104 | 0.029104 | 0.029104 | 0.0 | 2.70 Comm | 0.038605 | 0.038605 | 0.038605 | 0.0 | 3.59 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.07 Other | | 0.1147 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54333 ave 54333 max 54333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54333 Ave neighs/atom = 468.388 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 : 113389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113389 -20.743635 -20.743635 -25.633496 31.334232 -38.477086 -69.757633 -20.743635 0 113400 -20.743893 -20.743893 27.61155 38.549004 6.4408269 37.84482 -20.743893 0 113500 -20.743959 -20.743959 -0.19428683 -0.28715074 0.4693515 -0.76506124 -20.743959 0 113600 -20.74396 -20.74396 -0.20640227 0.062153411 -0.12251522 -0.558845 -20.74396 0 113700 -20.74396 -20.74396 -0.0021189945 0.010507941 0.0048972937 -0.021762219 -20.74396 0 113800 -20.74396 -20.74396 0.0013367959 -0.00066469495 -0.00039021627 0.0050652991 -20.74396 0 113900 -20.74396 -20.74396 -0.00033341944 0.00014058748 0.00053395281 -0.0016747986 -20.74396 0 114000 -20.74396 -20.74396 9.4047507e-05 -6.641004e-05 -0.00025726133 0.00060581389 -20.74396 0 114095 -20.74396 -20.74396 -2.4576326e-06 -1.1840506e-05 9.3982637e-06 -4.9306553e-06 -20.74396 0 Loop time of 1.15211 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 = -20.7436349851 -20.7439604217 -20.7439604217 Force two-norm initial, final = 0.111929 2.64708e-07 Force max component initial, final = 0.0887446 5.4819e-08 Final line search alpha, max atom move = 0.5 2.74095e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96471 | 0.96471 | 0.96471 | 0.0 | 83.73 Neigh | 0.021529 | 0.021529 | 0.021529 | 0.0 | 1.87 Comm | 0.041281 | 0.041281 | 0.041281 | 0.0 | 3.58 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.07 Other | | 0.1236 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54349 ave 54349 max 54349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54349 Ave neighs/atom = 468.526 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 : 114095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114095 -20.74844 -20.74844 -17.288948 36.724066 -41.125577 -47.465333 -20.74844 0 114100 -20.748534 -20.748534 -36.787881 -7.5596993 -66.651443 -36.152501 -20.748534 0 114200 -20.748599 -20.748599 -0.69656499 -2.1643463 0.24530266 -0.17065132 -20.748599 0 114300 -20.748601 -20.748601 0.16585806 -0.3687324 0.081705126 0.78460147 -20.748601 0 114400 -20.748602 -20.748602 -0.2697563 -0.83920889 -0.10238875 0.13232872 -20.748602 0 114500 -20.748602 -20.748602 0.0076015599 0.076575527 -0.015008001 -0.038762846 -20.748602 0 114600 -20.748602 -20.748602 -0.00089298802 -0.0016988362 0.00066147629 -0.0016416041 -20.748602 0 114700 -20.748602 -20.748602 -4.2874309e-05 0.00010952633 -0.00026230978 2.416053e-05 -20.748602 0 114800 -20.748602 -20.748602 -2.4480113e-09 1.7969296e-08 -2.3127867e-08 -2.1854633e-09 -20.748602 0 114900 -20.748602 -20.748602 4.2125488e-06 5.0227963e-06 5.6155542e-06 1.999296e-06 -20.748602 0 115000 -20.748602 -20.748602 5.8905807e-08 -1.5482543e-08 -3.7084694e-08 2.2928466e-07 -20.748602 0 115092 -20.748602 -20.748602 4.3787517e-08 8.1558737e-09 -3.2599925e-09 1.2646667e-07 -20.748602 0 Loop time of 1.57868 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 = -20.748440229 -20.7486022341 -20.7486022341 Force two-norm initial, final = 0.0942641 1.66395e-10 Force max component initial, final = 0.0603717 1.60862e-10 Final line search alpha, max atom move = 1 1.60862e-10 Iterations, force evaluations = 997 1993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3401 | 1.3401 | 1.3401 | 0.0 | 84.89 Neigh | 0.010781 | 0.010781 | 0.010781 | 0.0 | 0.68 Comm | 0.056071 | 0.056071 | 0.056071 | 0.0 | 3.55 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.02 Modify | 0.0011647 | 0.0011647 | 0.0011647 | 0.0 | 0.07 Other | | 0.1703 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54377 ave 54377 max 54377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54377 Ave neighs/atom = 468.767 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 : 115092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115092 -20.749143 -20.749143 -1.8378998 41.331363 -40.628643 -6.2164191 -20.749143 0 115100 -20.749166 -20.749166 -0.57675399 -1.03262 -0.71016882 0.012526876 -20.749166 0 115200 -20.749171 -20.749171 -0.081819519 -0.22685866 -0.19458628 0.17598638 -20.749171 0 115300 -20.749171 -20.749171 0.12416841 0.030408984 0.15666576 0.1854305 -20.749171 0 115400 -20.749171 -20.749171 -0.056953363 -0.01396675 -0.051554403 -0.10533894 -20.749171 0 115500 -20.749172 -20.749172 0.041714449 0.19192117 0.022188951 -0.088966774 -20.749172 0 115600 -20.749172 -20.749172 -0.0017082426 -0.0070992689 -0.00025138859 0.0022259295 -20.749172 0 115700 -20.749172 -20.749172 -5.836194e-05 -5.8010785e-05 0.00014016648 -0.00025724151 -20.749172 0 115800 -20.749172 -20.749172 -1.8080412e-05 -2.1913604e-05 -2.8587464e-05 -3.7401692e-06 -20.749172 0 115900 -20.749172 -20.749172 -1.5918024e-08 -5.0597144e-08 -4.3697884e-08 4.6540957e-08 -20.749172 0 116000 -20.749172 -20.749172 -1.1119973e-09 -1.8443163e-09 -7.9646425e-10 -6.9521128e-10 -20.749172 0 116100 -20.749172 -20.749172 -3.1142381e-10 -1.1218079e-09 -1.586653e-10 3.4620176e-10 -20.749172 0 116102 -20.749172 -20.749172 -1.2346528e-10 -2.4404275e-12 -1.6992437e-11 -3.5096297e-10 -20.749172 0 Loop time of 1.66794 on 1 procs for 1010 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.749143221 -20.7491715831 -20.7491715831 Force two-norm initial, final = 0.0743598 5.73922e-13 Force max component initial, final = 0.0525626 4.46337e-13 Final line search alpha, max atom move = 1 4.46337e-13 Iterations, force evaluations = 1010 2019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4176 | 1.4176 | 1.4176 | 0.0 | 84.99 Neigh | 0.0043623 | 0.0043623 | 0.0043623 | 0.0 | 0.26 Comm | 0.059406 | 0.059406 | 0.059406 | 0.0 | 3.56 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.02 Modify | 0.0012033 | 0.0012033 | 0.0012033 | 0.0 | 0.07 Other | | 0.1851 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54349 ave 54349 max 54349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54349 Ave neighs/atom = 468.526 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 : 116102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116102 -20.744151 -20.744151 19.518831 42.945138 -36.513118 52.124474 -20.744151 0 116200 -20.744338 -20.744338 0.72636278 -0.72129529 1.2309201 1.6694635 -20.744338 0 116300 -20.744341 -20.744341 0.27683579 0.97474148 -0.65351035 0.50927623 -20.744341 0 116400 -20.744342 -20.744342 -0.40977951 -1.2336929 -0.08169806 0.086052419 -20.744342 0 116500 -20.744343 -20.744343 -0.014421489 0.0060138197 -0.091240827 0.04196254 -20.744343 0 116590 -20.744343 -20.744343 0.0024706862 -0.0013711035 0.0026326869 0.0061504752 -20.744343 0 Loop time of 0.777923 on 1 procs for 488 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 = -20.7441513681 -20.7443432188 -20.7443432188 Force two-norm initial, final = 0.0997974 9.98701e-06 Force max component initial, final = 0.0662875 7.82131e-06 Final line search alpha, max atom move = 1 7.82131e-06 Iterations, force evaluations = 488 975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65357 | 0.65357 | 0.65357 | 0.0 | 84.01 Neigh | 0.012714 | 0.012714 | 0.012714 | 0.0 | 1.63 Comm | 0.027679 | 0.027679 | 0.027679 | 0.0 | 3.56 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.07 Other | | 0.08334 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54540 ave 54540 max 54540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54540 Ave neighs/atom = 470.172 Neighbor list builds = 10 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116590 -20.733276 -20.733276 42.636117 40.081196 -29.318974 117.14613 -20.733276 0 116600 -20.733906 -20.733906 25.818842 24.375981 49.904378 3.176168 -20.733906 0 116700 -20.734063 -20.734063 2.8227669 -0.9396785 3.5691295 5.8388498 -20.734063 0 116800 -20.734066 -20.734066 0.65540384 0.85599457 1.1169294 -0.0067124311 -20.734066 0 116900 -20.734067 -20.734067 0.40884051 0.50715372 0.36665239 0.35271543 -20.734067 0 117000 -20.734068 -20.734068 -0.034376474 -0.14625606 0.18274068 -0.13961404 -20.734068 0 117100 -20.734069 -20.734069 0.079695037 0.042515867 0.12247827 0.074090969 -20.734069 0 117200 -20.734069 -20.734069 -0.032848637 -0.047222137 -0.017391736 -0.033932038 -20.734069 0 117300 -20.734069 -20.734069 0.011600841 0.0070814019 0.017211198 0.010509923 -20.734069 0 117367 -20.734069 -20.734069 1.0484319e-05 -6.2641774e-07 2.2915465e-05 9.1639111e-06 -20.734069 0 Loop time of 1.25593 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 = -20.7332758043 -20.7340686221 -20.7340686221 Force two-norm initial, final = 0.167741 1.38189e-07 Force max component initial, final = 0.148999 2.91605e-08 Final line search alpha, max atom move = 0.5 1.45803e-08 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0455 | 1.0455 | 1.0455 | 0.0 | 83.24 Neigh | 0.031752 | 0.031752 | 0.031752 | 0.0 | 2.53 Comm | 0.044655 | 0.044655 | 0.044655 | 0.0 | 3.56 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.07 Other | | 0.1329 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7788 ave 7788 max 7788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54504 ave 54504 max 54504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54504 Ave neighs/atom = 469.862 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 : 117367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117367 -20.718071 -20.718071 62.357252 33.168994 -20.698529 174.60129 -20.718071 0 117400 -20.719573 -20.719573 -7.1119423 -15.98608 6.4000801 -11.749828 -20.719573 0 117500 -20.719676 -20.719676 -0.48319007 -0.80092105 -0.11879407 -0.52985509 -20.719676 0 117600 -20.719677 -20.719677 -0.0056478633 -0.079476975 -0.044709332 0.10724272 -20.719677 0 117700 -20.719677 -20.719677 -0.00025212777 -0.0066934253 0.087171096 -0.081234054 -20.719677 0 117800 -20.719677 -20.719677 -0.013422972 -0.015538435 -0.0069775551 -0.017752925 -20.719677 0 117900 -20.719677 -20.719677 -0.00087971739 -0.000361809 -0.00037637969 -0.0019009635 -20.719677 0 118000 -20.719677 -20.719677 -0.00098416704 0.00078968372 -0.00062958549 -0.0031125994 -20.719677 0 118067 -20.719677 -20.719677 4.6864397e-05 0.00015145804 1.40002e-05 -2.486505e-05 -20.719677 0 Loop time of 1.12314 on 1 procs for 700 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.718070872 -20.7196767196 -20.7196767196 Force two-norm initial, final = 0.236504 2.63586e-07 Force max component initial, final = 0.222147 1.92798e-07 Final line search alpha, max atom move = 1 1.92798e-07 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92064 | 0.92064 | 0.92064 | 0.0 | 81.97 Neigh | 0.045941 | 0.045941 | 0.045941 | 0.0 | 4.09 Comm | 0.040326 | 0.040326 | 0.040326 | 0.0 | 3.59 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.07 Other | | 0.1153 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54488 ave 54488 max 54488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54488 Ave neighs/atom = 469.724 Neighbor list builds = 39 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 : 118067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118067 -20.700906 -20.700906 72.914007 22.808365 -13.234563 209.16822 -20.700906 0 118100 -20.702982 -20.702982 -21.859728 -3.0331321 -27.255552 -35.290499 -20.702982 0 118200 -20.703114 -20.703114 -0.092903885 -0.11328962 -0.56868877 0.40326674 -20.703114 0 118300 -20.703115 -20.703115 0.11905872 -0.23325027 0.077665609 0.51276083 -20.703115 0 118400 -20.703115 -20.703115 0.0045515779 0.0047565232 0.0050114282 0.0038867824 -20.703115 0 118500 -20.703115 -20.703115 0.0011463744 0.0022576812 -0.00017494928 0.0013563914 -20.703115 0 118551 -20.703115 -20.703115 -0.0024627398 -0.00018490068 -0.0041248144 -0.0030785042 -20.703115 0 Loop time of 0.801052 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 = -20.7009059468 -20.7031146833 -20.7031146833 Force two-norm initial, final = 0.278944 6.59793e-06 Force max component initial, final = 0.266252 5.25356e-06 Final line search alpha, max atom move = 1 5.25356e-06 Iterations, force evaluations = 484 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64528 | 0.64528 | 0.64528 | 0.0 | 80.55 Neigh | 0.044361 | 0.044361 | 0.044361 | 0.0 | 5.54 Comm | 0.029217 | 0.029217 | 0.029217 | 0.0 | 3.65 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.07 Other | | 0.08154 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54469 ave 54469 max 54469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54469 Ave neighs/atom = 469.56 Neighbor list builds = 39 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 : 118551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118551 -20.683716 -20.683716 76.070886 12.589437 -7.5178686 223.14109 -20.683716 0 118600 -20.686038 -20.686038 0.56071016 12.934055 2.661267 -13.913192 -20.686038 0 118700 -20.686135 -20.686135 -0.091395981 0.075702842 -0.31337961 -0.036511172 -20.686135 0 118800 -20.686136 -20.686136 -0.42338805 -0.62600292 -0.40198303 -0.24217821 -20.686136 0 118900 -20.686136 -20.686136 -0.1129712 -0.10775694 -0.011955898 -0.21920076 -20.686136 0 119000 -20.686136 -20.686136 0.0085387879 -0.030653069 -0.055154066 0.1114235 -20.686136 0 119100 -20.686136 -20.686136 0.0093641894 0.029775005 0.038563886 -0.040246323 -20.686136 0 119200 -20.686136 -20.686136 -0.029906225 -0.075494354 -0.061507037 0.047282717 -20.686136 0 119300 -20.686136 -20.686136 -0.011288992 -0.0079486461 -0.016017553 -0.0099007766 -20.686136 0 119400 -20.686136 -20.686136 -0.00026825064 -0.00063739036 -0.00019420457 2.6842999e-05 -20.686136 0 119500 -20.686136 -20.686136 1.1038691e-06 -9.7322027e-06 8.4216468e-06 4.6221632e-06 -20.686136 0 119600 -20.686136 -20.686136 3.7417192e-07 2.7314694e-07 4.734369e-07 3.7593192e-07 -20.686136 0 119700 -20.686136 -20.686136 -1.4569895e-08 4.1613128e-08 -8.2686421e-08 -2.6363918e-09 -20.686136 0 119800 -20.686136 -20.686136 -2.4464689e-09 -1.4787803e-09 -3.472112e-09 -2.3885144e-09 -20.686136 0 119857 -20.686136 -20.686136 8.096777e-09 8.6051096e-09 2.0231149e-08 -4.5459272e-09 -20.686136 0 Loop time of 2.11098 on 1 procs for 1306 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6837160266 -20.6861360711 -20.6861360711 Force two-norm initial, final = 0.29579 2.88005e-11 Force max component initial, final = 0.284199 2.57819e-11 Final line search alpha, max atom move = 1 2.57819e-11 Iterations, force evaluations = 1306 2609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.764 | 1.764 | 1.764 | 0.0 | 83.56 Neigh | 0.044184 | 0.044184 | 0.044184 | 0.0 | 2.09 Comm | 0.075261 | 0.075261 | 0.075261 | 0.0 | 3.57 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.02 Modify | 0.0014656 | 0.0014656 | 0.0014656 | 0.0 | 0.07 Other | | 0.2257 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54461 ave 54461 max 54461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54461 Ave neighs/atom = 469.491 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 : 119857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119857 -20.667637 -20.667637 73.768032 4.8030432 -3.6693068 220.17036 -20.667637 0 119900 -20.669829 -20.669829 -0.4035405 -1.8634528 4.3086477 -3.6558164 -20.669829 0 120000 -20.669936 -20.669936 -0.83524842 -0.64898579 -1.877422 0.020662557 -20.669936 0 120100 -20.669938 -20.669938 0.61363176 -0.46556359 0.97264129 1.3338176 -20.669938 0 120200 -20.669938 -20.669938 -0.15953034 0.017899601 -0.14967935 -0.34681126 -20.669938 0 120300 -20.669938 -20.669938 0.042843738 -0.085020633 0.13125836 0.082293483 -20.669938 0 120400 -20.669938 -20.669938 0.032813926 0.003500046 0.035088468 0.059853265 -20.669938 0 120500 -20.669938 -20.669938 0.039453792 0.059755625 0.029268951 0.029336801 -20.669938 0 120600 -20.669939 -20.669939 7.5750234e-05 -0.0018416742 0.0026018879 -0.00053296298 -20.669939 0 120700 -20.669939 -20.669939 -0.00058712614 0.0010929845 -0.0021346316 -0.00071973136 -20.669939 0 120800 -20.669939 -20.669939 7.4424385e-05 6.3974894e-05 8.4390469e-05 7.4907794e-05 -20.669939 0 120900 -20.669939 -20.669939 -2.7853827e-07 -2.4892533e-06 1.5338812e-06 1.1975726e-07 -20.669939 0 120926 -20.669939 -20.669939 2.6664474e-09 1.3230855e-08 1.5565198e-09 -6.7880326e-09 -20.669939 0 Loop time of 1.72518 on 1 procs for 1069 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 = -20.6676369293 -20.6699385021 -20.6699385021 Force two-norm initial, final = 0.291156 4.96911e-10 Force max component initial, final = 0.280587 9.2681e-11 Final line search alpha, max atom move = 0.5 4.63405e-11 Iterations, force evaluations = 1069 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4321 | 1.4321 | 1.4321 | 0.0 | 83.01 Neigh | 0.0476 | 0.0476 | 0.0476 | 0.0 | 2.76 Comm | 0.062006 | 0.062006 | 0.062006 | 0.0 | 3.59 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.02 Modify | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.07 Other | | 0.182 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54429 ave 54429 max 54429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54429 Ave neighs/atom = 469.216 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 : 120926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120926 -20.653207 -20.653207 67.243282 -1.8516899 -1.4080793 204.98961 -20.653207 0 121000 -20.655174 -20.655174 0.49679979 0.38361722 -1.2435851 2.3503672 -20.655174 0 121100 -20.655189 -20.655189 -0.5148872 -0.6950494 -1.0351427 0.18553055 -20.655189 0 121200 -20.65519 -20.65519 -0.24882279 -0.46718903 -0.25271414 -0.026565198 -20.65519 0 121300 -20.65519 -20.65519 0.036453944 0.062148027 0.12441803 -0.077204222 -20.65519 0 121400 -20.65519 -20.65519 -0.00028322016 -0.0022312621 -0.0046281086 0.0060097102 -20.65519 0 121500 -20.65519 -20.65519 -1.2131714e-05 -9.8256554e-06 3.8425987e-05 -6.4995474e-05 -20.65519 0 121567 -20.65519 -20.65519 8.811949e-07 8.4578484e-06 -2.8396418e-06 -2.9746218e-06 -20.65519 0 Loop time of 1.08503 on 1 procs for 641 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 = -20.6532066313 -20.6551900172 -20.6551900172 Force two-norm initial, final = 0.270899 1.20349e-08 Force max component initial, final = 0.261403 1.07929e-08 Final line search alpha, max atom move = 1 1.07929e-08 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88319 | 0.88319 | 0.88319 | 0.0 | 81.40 Neigh | 0.045767 | 0.045767 | 0.045767 | 0.0 | 4.22 Comm | 0.039804 | 0.039804 | 0.039804 | 0.0 | 3.67 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.07 Other | | 0.1154 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54377 ave 54377 max 54377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54377 Ave neighs/atom = 468.767 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 : 121567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121567 -20.640596 -20.640596 59.843557 -4.9518446 -0.25058995 184.73311 -20.640596 0 121600 -20.642099 -20.642099 12.274838 16.955371 3.5304309 16.338712 -20.642099 0 121700 -20.642197 -20.642197 -0.05190627 0.024727394 -0.15297814 -0.027468066 -20.642197 0 121800 -20.642198 -20.642198 -0.00069015152 -0.091242555 -0.0082137748 0.097385876 -20.642198 0 121900 -20.642198 -20.642198 0.040989654 0.030491265 0.080542498 0.0119352 -20.642198 0 122000 -20.642198 -20.642198 0.0017630489 -0.062705384 0.019999011 0.047995519 -20.642198 0 122100 -20.642198 -20.642198 -4.2027098e-05 4.5682771e-06 -6.2339412e-05 -6.8310161e-05 -20.642198 0 122200 -20.642198 -20.642198 6.153585e-08 1.7682426e-06 -3.733973e-07 -1.2102378e-06 -20.642198 0 122215 -20.642198 -20.642198 2.9059723e-07 5.2651975e-07 -3.6896593e-07 7.1423787e-07 -20.642198 0 Loop time of 1.12377 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 = -20.6405960276 -20.6421978659 -20.6421978659 Force two-norm initial, final = 0.24405 1.73889e-09 Force max component initial, final = 0.235711 9.1132e-10 Final line search alpha, max atom move = 1 9.1132e-10 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.908 | 0.908 | 0.908 | 0.0 | 80.80 Neigh | 0.053428 | 0.053428 | 0.053428 | 0.0 | 4.75 Comm | 0.041587 | 0.041587 | 0.041587 | 0.0 | 3.70 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.07 Other | | 0.1198 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54343 ave 54343 max 54343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54343 Ave neighs/atom = 468.474 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 : 122215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122215 -20.629817 -20.629817 51.549605 -7.1526882 0.28275561 161.51875 -20.629817 0 122300 -20.631032 -20.631032 1.2142944 0.17981138 1.034786 2.4282858 -20.631032 0 122400 -20.631043 -20.631043 -0.02355785 0.078546842 -0.081912942 -0.067307451 -20.631043 0 122500 -20.631043 -20.631043 0.0029512435 -0.044553851 0.040089474 0.013318107 -20.631043 0 122600 -20.631043 -20.631043 0.011323047 0.0028208595 -0.0050460919 0.036194375 -20.631043 0 122700 -20.631043 -20.631043 0.0012288963 0.0014844586 0.00036502979 0.0018372005 -20.631043 0 122800 -20.631043 -20.631043 0.00089708012 0.00069145315 0.00014953964 0.0018502476 -20.631043 0 122900 -20.631043 -20.631043 1.5886561e-05 -3.0842651e-06 2.2496906e-05 2.8247043e-05 -20.631043 0 123000 -20.631043 -20.631043 -1.126606e-08 -4.5463918e-07 8.7425916e-08 3.3341508e-07 -20.631043 0 123100 -20.631043 -20.631043 1.6603758e-08 -2.9858415e-08 1.9619991e-07 -1.1653023e-07 -20.631043 0 123200 -20.631043 -20.631043 1.524366e-07 6.6394249e-08 2.421578e-07 1.4875774e-07 -20.631043 0 123300 -20.631043 -20.631043 2.8861726e-09 6.5864895e-09 7.2242842e-09 -5.1522558e-09 -20.631043 0 Loop time of 1.74719 on 1 procs for 1085 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6298167263 -20.6310431671 -20.6310431671 Force two-norm initial, final = 0.21339 1.53505e-11 Force max component initial, final = 0.206203 9.22696e-12 Final line search alpha, max atom move = 1 9.22696e-12 Iterations, force evaluations = 1085 2167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4494 | 1.4494 | 1.4494 | 0.0 | 82.96 Neigh | 0.046361 | 0.046361 | 0.046361 | 0.0 | 2.65 Comm | 0.063344 | 0.063344 | 0.063344 | 0.0 | 3.63 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.07 Other | | 0.1866 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54278 ave 54278 max 54278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54278 Ave neighs/atom = 467.914 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 : 123300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123300 -20.620807 -20.620807 42.808789 -8.3741257 0.73484762 136.06564 -20.620807 0 123400 -20.621686 -20.621686 1.6539652 2.5529205 2.0346612 0.37431395 -20.621686 0 123500 -20.621691 -20.621691 0.073235858 0.4403089 0.52430486 -0.74490619 -20.621691 0 123600 -20.621691 -20.621691 -0.050264875 0.0043028668 -0.10740765 -0.04768984 -20.621691 0 123700 -20.621691 -20.621691 0.01857648 -0.055384656 0.079555717 0.031558379 -20.621691 0 123800 -20.621691 -20.621691 0.00066744193 0.00099566613 0.00027260215 0.00073405749 -20.621691 0 123900 -20.621691 -20.621691 0.00091521372 0.0015979168 0.00020248959 0.00094523476 -20.621691 0 124000 -20.621691 -20.621691 7.4456602e-06 6.0133757e-06 4.6364177e-06 1.1687187e-05 -20.621691 0 124100 -20.621691 -20.621691 -1.5838881e-06 6.6144567e-07 -3.5132646e-06 -1.8998452e-06 -20.621691 0 124200 -20.621691 -20.621691 2.8166026e-09 4.1714196e-09 2.132846e-09 2.1455424e-09 -20.621691 0 124298 -20.621691 -20.621691 5.1041764e-10 1.0819928e-09 1.8951511e-09 -1.445891e-09 -20.621691 0 Loop time of 1.56257 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 = -20.6208070994 -20.6216909443 -20.6216909443 Force two-norm initial, final = 0.179925 3.36234e-12 Force max component initial, final = 0.173794 2.42155e-12 Final line search alpha, max atom move = 1 2.42155e-12 Iterations, force evaluations = 998 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3075 | 1.3075 | 1.3075 | 0.0 | 83.68 Neigh | 0.031738 | 0.031738 | 0.031738 | 0.0 | 2.03 Comm | 0.055978 | 0.055978 | 0.055978 | 0.0 | 3.58 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.07 Other | | 0.166 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54274 ave 54274 max 54274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54274 Ave neighs/atom = 467.879 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 : 124298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124298 -20.613457 -20.613457 34.531448 -8.4044564 0.51321213 111.48559 -20.613457 0 124300 -20.613497 -20.613497 2.5521678 12.13088 11.065256 -15.539632 -20.613497 0 124400 -20.614057 -20.614057 -1.319801 -2.0167364 -1.8624165 -0.080250196 -20.614057 0 124500 -20.614058 -20.614058 -0.16744236 -0.53443728 -0.016696788 0.048806976 -20.614058 0 124600 -20.614059 -20.614059 -0.20371831 -0.062118941 -0.0084171214 -0.54061888 -20.614059 0 124700 -20.614059 -20.614059 0.0035057274 -0.013922628 -0.055499345 0.079939155 -20.614059 0 124800 -20.614059 -20.614059 0.011699596 0.0039441105 -0.037669477 0.068824155 -20.614059 0 124900 -20.614059 -20.614059 0.0077841767 0.017247272 0.012135021 -0.0060297626 -20.614059 0 125000 -20.614059 -20.614059 0.0013476332 -1.8152123e-05 0.0031280243 0.00093302744 -20.614059 0 125100 -20.614059 -20.614059 0.0048351085 0.0004734907 0.0043492187 0.0096826163 -20.614059 0 125200 -20.614059 -20.614059 0.0012470659 0.0014218732 0.0015531171 0.0007662073 -20.614059 0 125300 -20.614059 -20.614059 0.0012467939 -5.9672731e-05 0.0015345881 0.0022654663 -20.614059 0 125400 -20.614059 -20.614059 3.5433992e-05 0.00016072106 -0.00011487141 6.0452326e-05 -20.614059 0 125500 -20.614059 -20.614059 -8.5547452e-05 -0.00019622315 2.4921215e-05 -8.5340416e-05 -20.614059 0 125600 -20.614059 -20.614059 1.5243538e-05 2.1375749e-05 9.904283e-06 1.4450582e-05 -20.614059 0 125700 -20.614059 -20.614059 -4.768974e-06 -3.8427875e-06 -5.4027255e-06 -5.0614089e-06 -20.614059 0 125707 -20.614059 -20.614059 -9.7616543e-06 -1.1681429e-05 -1.4411191e-05 -3.1923428e-06 -20.614059 0 Loop time of 2.28417 on 1 procs for 1409 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6134570106 -20.6140590301 -20.6140590301 Force two-norm initial, final = 0.147534 2.41444e-08 Force max component initial, final = 0.142459 1.84208e-08 Final line search alpha, max atom move = 1 1.84208e-08 Iterations, force evaluations = 1409 2815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9267 | 1.9267 | 1.9267 | 0.0 | 84.35 Neigh | 0.024635 | 0.024635 | 0.024635 | 0.0 | 1.08 Comm | 0.081246 | 0.081246 | 0.081246 | 0.0 | 3.56 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.02 Modify | 0.0017357 | 0.0017357 | 0.0017357 | 0.0 | 0.08 Other | | 0.2494 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54248 ave 54248 max 54248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54248 Ave neighs/atom = 467.655 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125707 -20.607687 -20.607687 27.039552 -7.0694518 0.55515817 87.632949 -20.607687 0 125800 -20.608063 -20.608063 0.30568757 0.79732984 0.24653267 -0.12679981 -20.608063 0 125900 -20.608065 -20.608065 0.073765515 -0.047660614 0.19677123 0.072185925 -20.608065 0 126000 -20.608066 -20.608066 0.02411911 0.045338228 -0.029120573 0.056139673 -20.608066 0 126100 -20.608066 -20.608066 -0.031426478 -0.043786513 -0.043731323 -0.0067615991 -20.608066 0 126200 -20.608066 -20.608066 -0.0077570099 -0.0061304121 -0.0060998099 -0.011040808 -20.608066 0 126300 -20.608066 -20.608066 -0.00022835549 8.0388301e-05 6.7935947e-05 -0.00083339071 -20.608066 0 126400 -20.608066 -20.608066 4.5008074e-05 0.00018359805 0.00017602342 -0.00022459725 -20.608066 0 126417 -20.608066 -20.608066 1.465372e-07 -1.4796166e-06 4.7939967e-07 1.4398285e-06 -20.608066 0 Loop time of 1.16827 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 = linesearch alpha is zero Energy initial, next-to-last, final = -20.6076872096 -20.6080656562 -20.6080656562 Force two-norm initial, final = 0.116014 8.71949e-08 Force max component initial, final = 0.112019 1.61518e-08 Final line search alpha, max atom move = 0.5 8.0759e-09 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97277 | 0.97277 | 0.97277 | 0.0 | 83.27 Neigh | 0.026212 | 0.026212 | 0.026212 | 0.0 | 2.24 Comm | 0.04202 | 0.04202 | 0.04202 | 0.0 | 3.60 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.07 Other | | 0.1263 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54214 ave 54214 max 54214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54214 Ave neighs/atom = 467.362 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126417 -20.603414 -20.603414 19.896942 -5.5902921 0.34321784 64.9379 -20.603414 0 126500 -20.603624 -20.603624 5.9830573 6.1997227 6.6366896 5.1127594 -20.603624 0 126600 -20.603624 -20.603624 0.043843469 0.039176069 0.034948754 0.057405586 -20.603624 0 126700 -20.603624 -20.603624 0.00022893084 0.00086399757 -0.0012342333 0.0010570283 -20.603624 0 126800 -20.603624 -20.603624 -0.0015963904 -0.0015572272 -0.0021819658 -0.0010499783 -20.603624 0 126900 -20.603624 -20.603624 2.2601594e-06 5.2521852e-06 3.4106628e-06 -1.8823697e-06 -20.603624 0 126982 -20.603624 -20.603624 -4.2303048e-08 -1.4013439e-07 1.478291e-07 -1.3460386e-07 -20.603624 0 Loop time of 0.909834 on 1 procs for 565 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6034135561 -20.6036244954 -20.6036244954 Force two-norm initial, final = 0.0859933 3.54337e-10 Force max component initial, final = 0.0830322 1.89057e-10 Final line search alpha, max atom move = 1 1.89057e-10 Iterations, force evaluations = 565 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75169 | 0.75169 | 0.75169 | 0.0 | 82.62 Neigh | 0.028471 | 0.028471 | 0.028471 | 0.0 | 3.13 Comm | 0.032702 | 0.032702 | 0.032702 | 0.0 | 3.59 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.07 Other | | 0.0962 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54185 ave 54185 max 54185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54185 Ave neighs/atom = 467.112 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 : 126982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126982 -20.600578 -20.600578 12.719996 -4.4283755 0.20491315 42.383451 -20.600578 0 127000 -20.600661 -20.600661 -1.1933997 -5.285443 1.4905939 0.21465007 -20.600661 0 127100 -20.600672 -20.600672 0.18316907 -0.082296936 0.15684931 0.47495483 -20.600672 0 127200 -20.600672 -20.600672 0.011123656 0.12401889 -0.19538777 0.10473985 -20.600672 0 127300 -20.600672 -20.600672 -0.025139779 0.070271122 -0.13677233 -0.0089181321 -20.600672 0 127400 -20.600672 -20.600672 -0.052494974 -0.033408621 -0.1343499 0.010273603 -20.600672 0 127500 -20.600672 -20.600672 -0.0014451829 -0.0036009273 -0.0020729468 0.0013383255 -20.600672 0 127600 -20.600672 -20.600672 -1.5858097e-05 -1.4751422e-05 -1.1973576e-05 -2.0849294e-05 -20.600672 0 127700 -20.600672 -20.600672 7.6112082e-07 1.3341564e-06 1.1264022e-06 -1.7719615e-07 -20.600672 0 127800 -20.600672 -20.600672 -6.8965098e-07 -6.4495197e-08 -1.7214159e-07 -1.8323161e-06 -20.600672 0 127900 -20.600672 -20.600672 -2.9716662e-07 -5.7439289e-07 -3.7058033e-07 5.3473352e-08 -20.600672 0 128000 -20.600672 -20.600672 1.1642409e-07 5.517664e-08 -1.9508472e-08 3.136041e-07 -20.600672 0 128100 -20.600672 -20.600672 6.733217e-08 2.4637102e-07 2.4403032e-07 -2.8840483e-07 -20.600672 0 128200 -20.600672 -20.600672 2.3263569e-09 3.3406166e-10 1.1110292e-09 5.5339798e-09 -20.600672 0 128263 -20.600672 -20.600672 2.5381966e-10 4.8696161e-10 7.9726293e-10 -5.2276556e-10 -20.600672 0 Loop time of 2.02393 on 1 procs for 1281 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6005782348 -20.6006720809 -20.6006720809 Force two-norm initial, final = 0.0562708 2.19361e-12 Force max component initial, final = 0.0542048 1.01976e-12 Final line search alpha, max atom move = 1 1.01976e-12 Iterations, force evaluations = 1281 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.721 | 1.721 | 1.721 | 0.0 | 85.03 Neigh | 0.0069551 | 0.0069551 | 0.0069551 | 0.0 | 0.34 Comm | 0.071841 | 0.071841 | 0.071841 | 0.0 | 3.55 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.02 Modify | 0.0014951 | 0.0014951 | 0.0014951 | 0.0 | 0.07 Other | | 0.2223 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54153 ave 54153 max 54153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54153 Ave neighs/atom = 466.836 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 : 128263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128263 -20.599142 -20.599142 7.0901911 -1.2281835 0.43095206 22.067805 -20.599142 0 128300 -20.599166 -20.599166 -1.711612 0.92614615 -3.3564175 -2.7045646 -20.599166 0 128400 -20.599168 -20.599168 -0.12577925 -0.44755291 0.1652495 -0.095034328 -20.599168 0 128500 -20.599168 -20.599168 -0.054026882 0.066463358 0.013617296 -0.2421613 -20.599168 0 128600 -20.599168 -20.599168 -0.0064990096 0.01184408 -0.030940578 -0.00040053026 -20.599168 0 128615 -20.599168 -20.599168 0.0038614643 -0.0014604615 0.0081348246 0.0049100299 -20.599168 0 Loop time of 0.571702 on 1 procs for 352 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.5991415395 -20.5991677919 -20.5991677919 Force two-norm initial, final = 0.0291996 1.57793e-05 Force max component initial, final = 0.0282268 1.0406e-05 Final line search alpha, max atom move = 1 1.0406e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47956 | 0.47956 | 0.47956 | 0.0 | 83.88 Neigh | 0.0080659 | 0.0080659 | 0.0080659 | 0.0 | 1.41 Comm | 0.020655 | 0.020655 | 0.020655 | 0.0 | 3.61 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.07 Other | | 0.06293 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54134 ave 54134 max 54134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54134 Ave neighs/atom = 466.672 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 : 128615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128615 -20.599083 -20.599083 0.65025472 0.091017583 0.29552314 1.5642234 -20.599083 0 128700 -20.599085 -20.599085 -0.025083475 0.062766625 0.0089694313 -0.14698648 -20.599085 0 128800 -20.599085 -20.599085 -0.011135566 -0.011056489 -0.011994013 -0.010356195 -20.599085 0 128900 -20.599085 -20.599085 -0.0050745894 -0.0080807949 -0.0063474141 -0.00079555896 -20.599085 0 129000 -20.599085 -20.599085 7.0200727e-06 2.4389074e-05 -1.0446101e-05 7.1172457e-06 -20.599085 0 129100 -20.599085 -20.599085 -1.6011448e-07 -7.7658346e-08 -2.9590773e-07 -1.0677735e-07 -20.599085 0 129200 -20.599085 -20.599085 1.4281172e-08 -8.4340535e-09 2.8506809e-08 2.2770759e-08 -20.599085 0 129237 -20.599085 -20.599085 -4.5949162e-10 9.2453576e-10 -1.5902309e-09 -7.1277969e-10 -20.599085 0 Loop time of 0.95371 on 1 procs for 622 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.5990832565 -20.599084918 -20.599084918 Force two-norm initial, final = 0.002753 3.44517e-12 Force max component initial, final = 0.00200095 2.03423e-12 Final line search alpha, max atom move = 1 2.03423e-12 Iterations, force evaluations = 622 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81488 | 0.81488 | 0.81488 | 0.0 | 85.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033754 | 0.033754 | 0.033754 | 0.0 | 3.54 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.07 Other | | 0.1042 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54119 ave 54119 max 54119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54119 Ave neighs/atom = 466.543 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 : 129237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129237 -20.600395 -20.600395 -5.682131 1.3638219 0.03526333 -18.445478 -20.600395 0 129300 -20.600414 -20.600414 0.26988638 -0.34182535 0.73008154 0.42140294 -20.600414 0 129400 -20.600415 -20.600415 0.2676897 0.21634545 0.24294978 0.34377387 -20.600415 0 129500 -20.600415 -20.600415 0.0029101771 0.0020227317 0.0050062675 0.0017015321 -20.600415 0 129600 -20.600415 -20.600415 -0.0020450093 -0.0021503924 -0.0019386669 -0.0020459684 -20.600415 0 129700 -20.600415 -20.600415 0.00012992318 0.00018596913 7.637694e-05 0.00012742346 -20.600415 0 129800 -20.600415 -20.600415 1.8194511e-06 3.5729074e-06 3.9134502e-08 1.8463115e-06 -20.600415 0 129900 -20.600415 -20.600415 8.076359e-12 -4.0821064e-07 3.5387284e-07 5.4362023e-08 -20.600415 0 129943 -20.600415 -20.600415 -3.9519652e-08 -1.8913346e-07 -3.2925267e-07 3.9982717e-07 -20.600415 0 Loop time of 1.1189 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 = -20.6003946206 -20.6004148575 -20.6004148575 Force two-norm initial, final = 0.0244757 1.18755e-09 Force max component initial, final = 0.0235955 5.11459e-10 Final line search alpha, max atom move = 0.5 2.5573e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9492 | 0.9492 | 0.9492 | 0.0 | 84.83 Neigh | 0.005456 | 0.005456 | 0.005456 | 0.0 | 0.49 Comm | 0.040123 | 0.040123 | 0.040123 | 0.0 | 3.59 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.08 Other | | 0.1231 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54156 ave 54156 max 54156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54156 Ave neighs/atom = 466.862 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 : 129943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129943 -20.6031 -20.6031 -11.650059 3.3784335 -0.45962518 -37.868985 -20.6031 0 130000 -20.603179 -20.603179 0.36481749 0.15200577 0.35367271 0.58877399 -20.603179 0 130100 -20.60318 -20.60318 -0.31498248 -0.32959774 -0.2496537 -0.36569599 -20.60318 0 130200 -20.60318 -20.60318 -0.032454012 -0.10253542 -0.029275874 0.03444926 -20.60318 0 130300 -20.60318 -20.60318 -0.0010083099 -0.0032253177 -0.0090120711 0.009212459 -20.60318 0 130400 -20.60318 -20.60318 -1.8456953e-05 -0.00034966598 0.00021733013 7.6964985e-05 -20.60318 0 130409 -20.60318 -20.60318 -5.1959888e-05 -7.7592459e-05 7.8763831e-05 -0.00015705103 -20.60318 0 Loop time of 0.765009 on 1 procs for 466 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 = -20.6030999536 -20.6031804229 -20.6031804229 Force two-norm initial, final = 0.0501948 6.72811e-07 Force max component initial, final = 0.048439 2.01485e-07 Final line search alpha, max atom move = 0.5 1.00743e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64139 | 0.64139 | 0.64139 | 0.0 | 83.84 Neigh | 0.010987 | 0.010987 | 0.010987 | 0.0 | 1.44 Comm | 0.027798 | 0.027798 | 0.027798 | 0.0 | 3.63 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.07 Other | | 0.08413 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54181 ave 54181 max 54181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54181 Ave neighs/atom = 467.078 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 : 130409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130409 -20.607243 -20.607243 -17.773809 4.6090593 -0.65111653 -57.279371 -20.607243 0 130500 -20.607425 -20.607425 0.22871723 -1.5412891 -1.0568985 3.2843393 -20.607425 0 130600 -20.607427 -20.607427 -0.042357561 -0.038005385 -0.042450671 -0.046616626 -20.607427 0 130700 -20.607427 -20.607427 0.0016621581 0.0026143523 0.0091800606 -0.0068079386 -20.607427 0 130767 -20.607427 -20.607427 -6.3521699e-07 0.00012455366 -0.00012052175 -5.9375615e-06 -20.607427 0 Loop time of 0.570441 on 1 procs for 358 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 = -20.6072433053 -20.6074267933 -20.6074267933 Force two-norm initial, final = 0.0758191 4.31665e-07 Force max component initial, final = 0.0732572 1.59262e-07 Final line search alpha, max atom move = 0.5 7.96309e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47674 | 0.47674 | 0.47674 | 0.0 | 83.57 Neigh | 0.012038 | 0.012038 | 0.012038 | 0.0 | 2.11 Comm | 0.020467 | 0.020467 | 0.020467 | 0.0 | 3.59 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.08 Other | | 0.06069 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54189 ave 54189 max 54189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54189 Ave neighs/atom = 467.147 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130767 -20.612884 -20.612884 -23.634707 5.9414939 -0.61296636 -76.232649 -20.612884 0 130800 -20.613188 -20.613188 0.16217246 1.8424265 -5.718792 4.3628829 -20.613188 0 130900 -20.613214 -20.613214 -0.0018709609 -0.090302901 -0.052830925 0.13752094 -20.613214 0 131000 -20.613214 -20.613214 0.022466689 0.012578567 0.03035972 0.024461781 -20.613214 0 131100 -20.613214 -20.613214 -0.00028910412 -0.0013623988 0.0013539675 -0.00085888112 -20.613214 0 131200 -20.613214 -20.613214 -0.00034860314 0.00021262649 -0.00076437758 -0.00049405833 -20.613214 0 131300 -20.613214 -20.613214 0.00022339878 0.00033131046 9.4227358e-05 0.00024465853 -20.613214 0 131317 -20.613214 -20.613214 -1.9693919e-05 0.00015680732 -0.00018104104 -3.4848034e-05 -20.613214 0 Loop time of 0.85863 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 = -20.6128835337 -20.6132137417 -20.6132137417 Force two-norm initial, final = 0.100876 3.37145e-07 Force max component initial, final = 0.0974772 2.31436e-07 Final line search alpha, max atom move = 1 2.31436e-07 Iterations, force evaluations = 550 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71698 | 0.71698 | 0.71698 | 0.0 | 83.50 Neigh | 0.018619 | 0.018619 | 0.018619 | 0.0 | 2.17 Comm | 0.03107 | 0.03107 | 0.03107 | 0.0 | 3.62 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.07 Other | | 0.09118 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54210 ave 54210 max 54210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54210 Ave neighs/atom = 467.328 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 : 131317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131317 -20.620104 -20.620104 -29.66936 6.723372 -0.91298049 -94.818471 -20.620104 0 131400 -20.620617 -20.620617 -0.32781297 0.66819888 0.45887191 -2.1105097 -20.620617 0 131500 -20.620624 -20.620624 0.23330272 0.10231358 0.22419088 0.37340372 -20.620624 0 131600 -20.620624 -20.620624 0.24220805 0.23228008 0.20070532 0.29363876 -20.620624 0 131700 -20.620625 -20.620625 -0.0014403769 -0.010997999 -0.0013603361 0.008037204 -20.620625 0 131800 -20.620625 -20.620625 0.0082003614 0.020122347 0.0022111797 0.0022675573 -20.620625 0 131900 -20.620625 -20.620625 0.00077567117 0.0038547521 0.00018897087 -0.0017167095 -20.620625 0 132000 -20.620625 -20.620625 -0.0011380687 0.0010919015 0.00081219019 -0.0053182977 -20.620625 0 132100 -20.620625 -20.620625 0.00082982917 5.3848999e-05 0.0014612122 0.00097442631 -20.620625 0 132200 -20.620625 -20.620625 -5.7757785e-05 4.2705896e-05 -0.00024727849 3.1299238e-05 -20.620625 0 132300 -20.620625 -20.620625 -8.8167232e-05 -2.7490061e-05 -0.00015719619 -7.9815449e-05 -20.620625 0 132400 -20.620625 -20.620625 -1.2500493e-05 -1.3334286e-05 1.1285547e-05 -3.545274e-05 -20.620625 0 132500 -20.620625 -20.620625 -2.0313242e-06 -2.1533703e-06 -2.1916658e-06 -1.7489366e-06 -20.620625 0 132581 -20.620625 -20.620625 1.9774525e-08 -3.618358e-08 8.634638e-08 9.1607757e-09 -20.620625 0 Loop time of 2.03358 on 1 procs for 1264 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.620103536 -20.6206248605 -20.6206248605 Force two-norm initial, final = 0.125425 1.37013e-10 Force max component initial, final = 0.121209 1.10345e-10 Final line search alpha, max atom move = 1 1.10345e-10 Iterations, force evaluations = 1264 2525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.717 | 1.717 | 1.717 | 0.0 | 84.43 Neigh | 0.017559 | 0.017559 | 0.017559 | 0.0 | 0.86 Comm | 0.07309 | 0.07309 | 0.07309 | 0.0 | 3.59 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.01 Modify | 0.0014918 | 0.0014918 | 0.0014918 | 0.0 | 0.07 Other | | 0.2242 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54236 ave 54236 max 54236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54236 Ave neighs/atom = 467.552 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 : 132581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132581 -20.628987 -20.628987 -35.864922 6.5437674 -0.8182467 -113.32029 -20.628987 0 132600 -20.629626 -20.629626 -1.8634361 -2.4490627 -4.3308361 1.1895904 -20.629626 0 132700 -20.629744 -20.629744 0.88810762 0.65000376 0.98981899 1.0245001 -20.629744 0 132800 -20.629745 -20.629745 0.52418111 0.31006448 0.63406736 0.6284115 -20.629745 0 132900 -20.629746 -20.629746 0.19602211 0.1672821 0.25360442 0.16717981 -20.629746 0 133000 -20.629746 -20.629746 -0.0030825899 0.015942314 0.019783285 -0.044973369 -20.629746 0 133100 -20.629746 -20.629746 0.00096718424 -0.010296609 -0.0096818168 0.022879979 -20.629746 0 133200 -20.629746 -20.629746 -0.011421623 -0.0064629444 -0.0036342041 -0.02416772 -20.629746 0 133300 -20.629746 -20.629746 -0.0066498866 -0.0090188361 0.0017410869 -0.012671911 -20.629746 0 133400 -20.629746 -20.629746 -0.00049690314 -0.00080098074 -0.001072742 0.0003830133 -20.629746 0 133445 -20.629746 -20.629746 0.00028361295 0.00072594514 -0.00022245419 0.00034734789 -20.629746 0 Loop time of 1.38647 on 1 procs for 864 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6289872698 -20.6297461877 -20.6297461877 Force two-norm initial, final = 0.149781 1.13652e-06 Force max component initial, final = 0.14481 9.27243e-07 Final line search alpha, max atom move = 1 9.27243e-07 Iterations, force evaluations = 864 1727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1643 | 1.1643 | 1.1643 | 0.0 | 83.98 Neigh | 0.019406 | 0.019406 | 0.019406 | 0.0 | 1.40 Comm | 0.049852 | 0.049852 | 0.049852 | 0.0 | 3.60 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.07 Other | | 0.1517 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54228 ave 54228 max 54228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54228 Ave neighs/atom = 467.483 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 : 133445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133445 -20.639619 -20.639619 -41.450835 6.2531784 0.10732773 -130.71301 -20.639619 0 133500 -20.640623 -20.640623 5.7941046 9.0737203 3.6044308 4.7041629 -20.640623 0 133600 -20.640655 -20.640655 0.27000638 -0.2796271 0.84768361 0.24196262 -20.640655 0 133700 -20.640655 -20.640655 0.0034810032 -0.010687271 0.11522687 -0.094096586 -20.640655 0 133800 -20.640655 -20.640655 0.00053965086 0.0005974815 0.00054432524 0.00047714583 -20.640655 0 133900 -20.640655 -20.640655 -0.0028327188 -0.00081866978 -0.0026324018 -0.005047085 -20.640655 0 134000 -20.640655 -20.640655 -0.00030748801 -0.00041115398 -0.00075557897 0.00024426892 -20.640655 0 134100 -20.640655 -20.640655 1.3376823e-05 3.5596713e-05 -3.9022972e-05 4.3556728e-05 -20.640655 0 134151 -20.640655 -20.640655 -1.1381763e-08 -7.510928e-08 4.3809833e-09 3.6583009e-08 -20.640655 0 Loop time of 1.13626 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 = -20.6396191829 -20.6406552441 -20.6406552441 Force two-norm initial, final = 0.172736 1.54529e-08 Force max component initial, final = 0.166966 3.53153e-09 Final line search alpha, max atom move = 0.5 1.76576e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93922 | 0.93922 | 0.93922 | 0.0 | 82.66 Neigh | 0.032722 | 0.032722 | 0.032722 | 0.0 | 2.88 Comm | 0.041354 | 0.041354 | 0.041354 | 0.0 | 3.64 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.07 Other | | 0.122 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54252 ave 54252 max 54252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54252 Ave neighs/atom = 467.69 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 : 134151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134151 -20.652052 -20.652052 -47.534287 4.4096521 0.33565824 -147.34817 -20.652052 0 134200 -20.653339 -20.653339 -2.3168032 -0.43116709 -6.5632195 0.043977138 -20.653339 0 134300 -20.653396 -20.653396 -0.10268602 -0.50129155 0.22605509 -0.032821589 -20.653396 0 134400 -20.653397 -20.653397 0.039791908 0.061010274 0.011115142 0.047250309 -20.653397 0 134500 -20.653397 -20.653397 -0.0076553289 -0.010241047 -0.0081596239 -0.0045653155 -20.653397 0 134600 -20.653397 -20.653397 0.00034855696 -0.00038285422 0.00023031787 0.0011982072 -20.653397 0 134700 -20.653397 -20.653397 0.00016132731 -0.00039998919 -9.4636403e-05 0.00097860753 -20.653397 0 134800 -20.653397 -20.653397 6.2892437e-07 -2.1693263e-06 -3.6116119e-06 7.6677113e-06 -20.653397 0 134802 -20.653397 -20.653397 -1.1002288e-06 -6.1098117e-08 6.3353838e-06 -9.5749721e-06 -20.653397 0 Loop time of 1.09785 on 1 procs for 651 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6520520805 -20.6533972225 -20.6533972225 Force two-norm initial, final = 0.194637 1.47608e-08 Force max component initial, final = 0.188124 1.22249e-08 Final line search alpha, max atom move = 1 1.22249e-08 Iterations, force evaluations = 651 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88312 | 0.88312 | 0.88312 | 0.0 | 80.44 Neigh | 0.057325 | 0.057325 | 0.057325 | 0.0 | 5.22 Comm | 0.040478 | 0.040478 | 0.040478 | 0.0 | 3.69 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.07 Other | | 0.116 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54276 ave 54276 max 54276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54276 Ave neighs/atom = 467.897 Neighbor list builds = 53 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134802 -20.666242 -20.666242 -53.371469 1.2178985 1.0226154 -162.35492 -20.666242 0 134900 -20.667886 -20.667886 -3.8634406 -6.5427477 -5.4143591 0.366785 -20.667886 0 135000 -20.667903 -20.667903 -0.60047295 -1.0542328 0.20772485 -0.95491093 -20.667903 0 135100 -20.667903 -20.667903 0.0033436099 -0.002905929 0.0053912443 0.0075455143 -20.667903 0 135200 -20.667903 -20.667903 -0.0019893754 -0.0013342291 -0.0009075249 -0.0037263723 -20.667903 0 135300 -20.667903 -20.667903 5.4561157e-05 0.00021790468 8.8396348e-05 -0.00014261756 -20.667903 0 135400 -20.667903 -20.667903 6.1076284e-05 9.4269115e-05 7.9795064e-05 9.1646719e-06 -20.667903 0 135500 -20.667903 -20.667903 1.58709e-05 1.7008315e-05 -2.1420967e-05 5.2025353e-05 -20.667903 0 135514 -20.667903 -20.667903 1.3353842e-06 1.3251958e-06 1.3693797e-06 1.3115771e-06 -20.667903 0 Loop time of 1.19799 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 = linesearch alpha is zero Energy initial, next-to-last, final = -20.666242002 -20.6679032942 -20.6679032942 Force two-norm initial, final = 0.214393 6.47431e-09 Force max component initial, final = 0.207172 1.74647e-09 Final line search alpha, max atom move = 0.5 8.73236e-10 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96186 | 0.96186 | 0.96186 | 0.0 | 80.29 Neigh | 0.065455 | 0.065455 | 0.065455 | 0.0 | 5.46 Comm | 0.044499 | 0.044499 | 0.044499 | 0.0 | 3.71 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.07 Other | | 0.1252 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54335 ave 54335 max 54335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54335 Ave neighs/atom = 468.405 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 : 135514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135514 -20.68198 -20.68198 -57.814932 -3.0207171 2.1132227 -172.5373 -20.68198 0 135600 -20.683873 -20.683873 -1.3551619 -7.7954643 -0.82938893 4.5593674 -20.683873 0 135700 -20.683904 -20.683904 0.19377526 0.44034842 0.56192743 -0.42095008 -20.683904 0 135800 -20.683905 -20.683905 0.042528297 0.054630164 -0.1481277 0.22108243 -20.683905 0 135900 -20.683905 -20.683905 -0.017065859 -0.015715923 -0.045039228 0.0095575757 -20.683905 0 136000 -20.683905 -20.683905 -0.0071556285 -0.0095798422 -0.0071985897 -0.0046884536 -20.683905 0 136100 -20.683905 -20.683905 -0.00201382 -0.0016187089 -0.00089734742 -0.0035254036 -20.683905 0 136200 -20.683905 -20.683905 -0.00038507843 0.00056473178 -0.00031885805 -0.001401109 -20.683905 0 136300 -20.683905 -20.683905 -0.00041648081 0.00059707478 -0.00025412389 -0.0015923933 -20.683905 0 136393 -20.683905 -20.683905 3.872774e-06 -7.1366762e-06 5.0847058e-06 1.3670292e-05 -20.683905 0 Loop time of 1.41078 on 1 procs for 879 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6819798376 -20.683904832 -20.683904832 Force two-norm initial, final = 0.227992 2.13882e-08 Force max component initial, final = 0.220036 1.74346e-08 Final line search alpha, max atom move = 1 1.74346e-08 Iterations, force evaluations = 879 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1577 | 1.1577 | 1.1577 | 0.0 | 82.06 Neigh | 0.051354 | 0.051354 | 0.051354 | 0.0 | 3.64 Comm | 0.05155 | 0.05155 | 0.05155 | 0.0 | 3.65 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.07 Other | | 0.149 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54415 ave 54415 max 54415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54415 Ave neighs/atom = 469.095 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 : 136393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136393 -20.698737 -20.698737 -59.885956 -8.9837553 5.1469339 -175.82105 -20.698737 0 136400 -20.700125 -20.700125 -1.1676963 37.242473 -40.750603 0.0050410361 -20.700125 0 136500 -20.70078 -20.70078 0.63695574 0.62226853 0.62177584 0.66682285 -20.70078 0 136600 -20.700785 -20.700785 -0.46670876 -0.43934558 -0.78677544 -0.17400527 -20.700785 0 136700 -20.700786 -20.700786 -0.083685581 -0.060060587 -0.10096124 -0.090034916 -20.700786 0 136800 -20.700786 -20.700786 0.036537567 -0.053842041 0.030152604 0.13330214 -20.700786 0 136900 -20.700786 -20.700786 0.017893494 0.021661965 0.0042418729 0.027776645 -20.700786 0 137000 -20.700786 -20.700786 0.0024803338 1.934838e-05 0.0186877 -0.011266047 -20.700786 0 137100 -20.700786 -20.700786 0.0030188351 0.0048331577 0.002752927 0.0014704206 -20.700786 0 137200 -20.700786 -20.700786 0.0040053893 0.003722502 0.0065241504 0.0017695155 -20.700786 0 137300 -20.700786 -20.700786 0.0035938503 0.0039677588 0.0031028559 0.0037109362 -20.700786 0 137400 -20.700786 -20.700786 0.0019316026 0.0013921631 0.0010212232 0.0033814216 -20.700786 0 137500 -20.700786 -20.700786 8.0558385e-05 5.392879e-05 0.00010753632 8.0210048e-05 -20.700786 0 137600 -20.700786 -20.700786 4.7105651e-05 -1.7562829e-05 0.00011821274 4.0667037e-05 -20.700786 0 137700 -20.700786 -20.700786 1.7340329e-08 -2.0643897e-07 3.1925866e-07 -6.0798706e-08 -20.700786 0 137711 -20.700786 -20.700786 -6.6419519e-08 -1.1124809e-08 -6.0709125e-08 -1.2742462e-07 -20.700786 0 Loop time of 2.11883 on 1 procs for 1318 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6987372198 -20.700786049 -20.700786049 Force two-norm initial, final = 0.232805 2.35358e-10 Force max component initial, final = 0.224085 1.62416e-10 Final line search alpha, max atom move = 1 1.62416e-10 Iterations, force evaluations = 1318 2634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7615 | 1.7615 | 1.7615 | 0.0 | 83.14 Neigh | 0.051181 | 0.051181 | 0.051181 | 0.0 | 2.42 Comm | 0.076797 | 0.076797 | 0.076797 | 0.0 | 3.62 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.02 Modify | 0.0014658 | 0.0014658 | 0.0014658 | 0.0 | 0.07 Other | | 0.2275 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54463 ave 54463 max 54463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54463 Ave neighs/atom = 469.509 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 : 137711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137711 -20.7155 -20.7155 -58.984819 -16.708051 9.4318567 -169.67826 -20.7155 0 137800 -20.717396 -20.717396 1.8590156 1.7638258 1.0414042 2.7718167 -20.717396 0 137900 -20.71742 -20.71742 1.5244773 0.82246991 2.156361 1.5946011 -20.71742 0 138000 -20.71742 -20.71742 -0.60017302 -0.83653981 -0.28726968 -0.67670956 -20.71742 0 138100 -20.717421 -20.717421 0.0014839138 0.016991454 -0.060325111 0.047785398 -20.717421 0 138200 -20.717421 -20.717421 -0.001762721 -0.014066597 -0.0041543913 0.012932826 -20.717421 0 138300 -20.717421 -20.717421 0.0059604745 0.0021196466 0.018092261 -0.0023304845 -20.717421 0 138400 -20.717421 -20.717421 -0.0021551537 -0.0026291841 -0.0016814192 -0.0021548578 -20.717421 0 138500 -20.717421 -20.717421 -0.00059674657 -2.5765967e-05 0.00040071444 -0.0021651882 -20.717421 0 138512 -20.717421 -20.717421 9.5628239e-05 0.00090442573 -0.00031862469 -0.00029891632 -20.717421 0 Loop time of 1.288 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 = -20.7154997328 -20.7174209942 -20.7174209942 Force two-norm initial, final = 0.225709 1.29649e-06 Force max component initial, final = 0.216123 1.15121e-06 Final line search alpha, max atom move = 1 1.15121e-06 Iterations, force evaluations = 801 1601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0444 | 1.0444 | 1.0444 | 0.0 | 81.09 Neigh | 0.06204 | 0.06204 | 0.06204 | 0.0 | 4.82 Comm | 0.047285 | 0.047285 | 0.047285 | 0.0 | 3.67 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.07 Other | | 0.1333 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54516 ave 54516 max 54516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54516 Ave neighs/atom = 469.966 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 : 138512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138512 -20.730642 -20.730642 -52.428519 -25.463572 15.760342 -147.58233 -20.730642 0 138600 -20.732101 -20.732101 0.10422234 1.0629948 -0.045034826 -0.70529292 -20.732101 0 138700 -20.732117 -20.732117 0.0023572927 0.021401621 0.026664349 -0.040994092 -20.732117 0 138800 -20.732117 -20.732117 0.10250615 0.15217198 0.04674465 0.10860183 -20.732117 0 138900 -20.732117 -20.732117 0.00078332535 0.001883587 0.0019897845 -0.0015233955 -20.732117 0 139000 -20.732117 -20.732117 0.00011740704 -0.0014965471 -0.00082593243 0.0026747006 -20.732117 0 139100 -20.732117 -20.732117 -0.00038114292 2.6172376e-05 -3.1801788e-05 -0.0011377994 -20.732117 0 139200 -20.732117 -20.732117 0.00029774351 0.00025810895 0.00022029529 0.00041482629 -20.732117 0 139218 -20.732117 -20.732117 -1.2073884e-06 4.3411174e-05 -4.568196e-05 -1.3513792e-06 -20.732117 0 Loop time of 1.13754 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 = -20.7306416401 -20.7321168391 -20.7321168391 Force two-norm initial, final = 0.199022 2.41499e-07 Force max component initial, final = 0.187871 5.81199e-08 Final line search alpha, max atom move = 0.5 2.906e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92295 | 0.92295 | 0.92295 | 0.0 | 81.14 Neigh | 0.054392 | 0.054392 | 0.054392 | 0.0 | 4.78 Comm | 0.042189 | 0.042189 | 0.042189 | 0.0 | 3.71 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.07 Other | | 0.1171 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54496 ave 54496 max 54496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54496 Ave neighs/atom = 469.793 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 : 139218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139218 -20.742134 -20.742134 -39.912732 -34.611409 24.120172 -109.24696 -20.742134 0 139300 -20.742929 -20.742929 0.63561012 6.9050099 -7.1126731 2.1144936 -20.742929 0 139400 -20.742938 -20.742938 -0.15708174 -0.1855912 -0.34311395 0.057459945 -20.742938 0 139500 -20.742939 -20.742939 0.20706654 0.34391556 -0.28365001 0.56093407 -20.742939 0 139600 -20.742939 -20.742939 -0.028408415 -0.093742383 -0.057713588 0.066230725 -20.742939 0 139700 -20.742939 -20.742939 -0.0017937689 0.03402555 -0.012955674 -0.026451183 -20.742939 0 139800 -20.742939 -20.742939 0.0025902183 -0.0018205201 0.00027107355 0.0093201013 -20.742939 0 139887 -20.742939 -20.742939 0.0021537699 1.7869086e-05 0.0025809679 0.0038624727 -20.742939 0 Loop time of 1.09989 on 1 procs for 669 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7421337333 -20.7429387152 -20.7429387152 Force two-norm initial, final = 0.15433 5.98166e-06 Force max component initial, final = 0.139003 4.91495e-06 Final line search alpha, max atom move = 1 4.91495e-06 Iterations, force evaluations = 669 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89931 | 0.89931 | 0.89931 | 0.0 | 81.76 Neigh | 0.044371 | 0.044371 | 0.044371 | 0.0 | 4.03 Comm | 0.039843 | 0.039843 | 0.039843 | 0.0 | 3.62 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.07 Other | | 0.1155 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54568 ave 54568 max 54568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54568 Ave neighs/atom = 470.414 Neighbor list builds = 41 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 : 139887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139887 -20.748208 -20.748208 -21.227481 -40.36884 33.131488 -56.445092 -20.748208 0 139900 -20.74838 -20.74838 -3.4890883 -6.4509602 3.6262283 -7.642533 -20.74838 0 140000 -20.748436 -20.748436 1.0811875 0.80299902 0.36799208 2.0725713 -20.748436 0 140100 -20.748438 -20.748438 -0.38543597 -0.18685305 -0.88019435 -0.089260497 -20.748438 0 140200 -20.748439 -20.748439 0.18234679 0.070705982 -0.4238369 0.90017128 -20.748439 0 140300 -20.748439 -20.748439 -0.00041054683 0.003573553 -0.0063038589 0.0014986654 -20.748439 0 140400 -20.748439 -20.748439 -0.00018968439 -0.00018729043 -0.00029682132 -8.4941429e-05 -20.748439 0 140500 -20.748439 -20.748439 -1.2065337e-07 -2.7553694e-06 2.3631451e-06 3.0264197e-08 -20.748439 0 140600 -20.748439 -20.748439 -4.4561564e-08 -3.5708881e-09 -6.7307116e-08 -6.2806688e-08 -20.748439 0 140681 -20.748439 -20.748439 -1.4071218e-09 1.7475635e-09 -2.7066482e-09 -3.2622806e-09 -20.748439 0 Loop time of 1.28534 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7482082342 -20.7484386923 -20.7484386923 Force two-norm initial, final = 0.100151 6.43737e-12 Force max component initial, final = 0.0717943 4.14959e-12 Final line search alpha, max atom move = 1 4.14959e-12 Iterations, force evaluations = 794 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0681 | 1.0681 | 1.0681 | 0.0 | 83.10 Neigh | 0.033012 | 0.033012 | 0.033012 | 0.0 | 2.57 Comm | 0.046078 | 0.046078 | 0.046078 | 0.0 | 3.58 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.07 Other | | 0.137 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54486 ave 54486 max 54486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54486 Ave neighs/atom = 469.707 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 : 140681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140681 -20.748453 -20.748453 -0.57886673 -41.858785 40.210264 -0.08807934 -20.748453 0 140700 -20.748478 -20.748478 1.3029895 -1.2358703 1.7377474 3.4070913 -20.748478 0 140800 -20.74848 -20.74848 0.094019038 -0.041932255 0.31988259 0.0041067768 -20.74848 0 140900 -20.74848 -20.74848 0.062113922 0.08778223 0.076515262 0.022044274 -20.74848 0 141000 -20.74848 -20.74848 0.01254904 0.037255345 0.026106315 -0.02571454 -20.74848 0 141100 -20.74848 -20.74848 -0.0085861054 -0.014565696 -0.010391557 -0.00080106317 -20.74848 0 141200 -20.74848 -20.74848 0.001735439 0.0092630629 0.0012237487 -0.0052804947 -20.74848 0 141300 -20.74848 -20.74848 0.002306859 -6.7684852e-05 -0.0019757359 0.0089639978 -20.74848 0 141387 -20.74848 -20.74848 -3.7842e-10 -1.4854723e-06 1.2282233e-06 2.5611373e-07 -20.74848 0 Loop time of 1.10331 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.748452951 -20.7484801303 -20.7484801303 Force two-norm initial, final = 0.0740305 6.61553e-08 Force max component initial, final = 0.0532322 1.36302e-08 Final line search alpha, max atom move = 0.5 6.8151e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94295 | 0.94295 | 0.94295 | 0.0 | 85.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039102 | 0.039102 | 0.039102 | 0.0 | 3.54 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.07 Other | | 0.1202 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54420 ave 54420 max 54420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54420 Ave neighs/atom = 469.138 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 : 141387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141387 -20.742989 -20.742989 22.161302 4.4367654 3.4905784 58.556561 -20.742989 0 141400 -20.743149 -20.743149 -1.5840818 -1.9682828 0.9291542 -3.7131167 -20.743149 0 141500 -20.743187 -20.743187 0.30539433 -1.0400586 1.4299332 0.52630833 -20.743187 0 141600 -20.743188 -20.743188 0.59915395 0.45623827 0.10398842 1.2372352 -20.743188 0 141700 -20.743189 -20.743189 0.16517853 -0.061883582 0.0081635853 0.5492556 -20.743189 0 141800 -20.74319 -20.74319 -0.014339639 0.14983395 -0.19289625 4.3386126e-05 -20.74319 0 141900 -20.74319 -20.74319 0.020916554 0.03863392 0.0010056796 0.023110062 -20.74319 0 142000 -20.74319 -20.74319 -0.0013965825 0.011324987 0.00071409479 -0.01622883 -20.74319 0 142100 -20.74319 -20.74319 0.00013628224 0.00086609626 0.00064316614 -0.0011004157 -20.74319 0 142145 -20.74319 -20.74319 -6.7125058e-05 2.3971771e-06 -0.00012957114 -7.4201209e-05 -20.74319 0 Loop time of 1.23512 on 1 procs for 758 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7429891178 -20.7431898157 -20.7431898157 Force two-norm initial, final = 0.0778706 6.83063e-07 Force max component initial, final = 0.0744666 1.64808e-07 Final line search alpha, max atom move = 1 1.64808e-07 Iterations, force evaluations = 758 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0434 | 1.0434 | 1.0434 | 0.0 | 84.48 Neigh | 0.010617 | 0.010617 | 0.010617 | 0.0 | 0.86 Comm | 0.044077 | 0.044077 | 0.044077 | 0.0 | 3.57 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.07 Other | | 0.1359 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54407 ave 54407 max 54407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54407 Ave neighs/atom = 469.026 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 : 142145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142145 -20.737734 -20.737734 21.343129 -35.899973 41.095811 58.83355 -20.737734 0 142200 -20.737938 -20.737938 -0.024927092 1.2567631 1.1614197 -2.492964 -20.737938 0 142300 -20.737951 -20.737951 0.57686237 0.76157427 0.84048203 0.12853081 -20.737951 0 142400 -20.737952 -20.737952 -0.31907741 -0.2744259 -0.14792603 -0.53488029 -20.737952 0 142500 -20.737952 -20.737952 0.23701828 0.24060383 0.14436103 0.32608999 -20.737952 0 142600 -20.737952 -20.737952 -0.0037730969 -0.0076374949 -0.0032710199 -0.00041077574 -20.737952 0 142700 -20.737952 -20.737952 -0.0020274394 -0.0026609876 -0.0009781906 -0.0024431399 -20.737952 0 142800 -20.737952 -20.737952 -0.00015545524 -0.00086087042 0.00033401022 6.0494494e-05 -20.737952 0 142900 -20.737952 -20.737952 6.5899221e-05 6.3287941e-05 8.1980227e-05 5.2429495e-05 -20.737952 0 Loop time of 1.20123 on 1 procs for 755 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7377338636 -20.737951955 -20.737951955 Force two-norm initial, final = 0.104427 1.64153e-07 Force max component initial, final = 0.0748313 1.0427e-07 Final line search alpha, max atom move = 1 1.0427e-07 Iterations, force evaluations = 755 1509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0109 | 1.0109 | 1.0109 | 0.0 | 84.15 Neigh | 0.016018 | 0.016018 | 0.016018 | 0.0 | 1.33 Comm | 0.043016 | 0.043016 | 0.043016 | 0.0 | 3.58 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.07 Other | | 0.1303 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54349 ave 54349 max 54349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54349 Ave neighs/atom = 468.526 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 : 142900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142900 -20.730264 -20.730264 29.792635 -32.090485 38.97414 82.494249 -20.730264 0 143000 -20.73066 -20.73066 0.58431322 -0.85725425 -1.0187665 3.6289604 -20.73066 0 143100 -20.730662 -20.730662 0.067319547 0.090712684 0.10590594 0.0053400215 -20.730662 0 143200 -20.730662 -20.730662 0.002959275 0.027719246 0.0099520439 -0.028793465 -20.730662 0 143300 -20.730662 -20.730662 -0.00037220275 -8.2773887e-05 -0.0022939543 0.00126012 -20.730662 0 143400 -20.730662 -20.730662 0.00021900137 5.8342713e-05 0.00063542643 -3.6765035e-05 -20.730662 0 143500 -20.730662 -20.730662 -7.2443029e-05 -2.8065309e-05 -0.0001556744 -3.3589376e-05 -20.730662 0 143519 -20.730662 -20.730662 0.00022768265 0.00010831686 0.0003581547 0.0002165764 -20.730662 0 Loop time of 1.00793 on 1 procs for 619 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7302640937 -20.730661634 -20.730661634 Force two-norm initial, final = 0.126789 5.66673e-07 Force max component initial, final = 0.104943 4.55661e-07 Final line search alpha, max atom move = 1 4.55661e-07 Iterations, force evaluations = 619 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84046 | 0.84046 | 0.84046 | 0.0 | 83.39 Neigh | 0.021245 | 0.021245 | 0.021245 | 0.0 | 2.11 Comm | 0.036296 | 0.036296 | 0.036296 | 0.0 | 3.60 Output | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.07 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.07 Other | | 0.1086 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54329 ave 54329 max 54329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54329 Ave neighs/atom = 468.353 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 : 143519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143519 -20.722411 -20.722411 32.844031 -26.353608 34.737197 90.148505 -20.722411 0 143600 -20.722857 -20.722857 0.11260124 0.9316471 -1.1579362 0.56409284 -20.722857 0 143700 -20.722863 -20.722863 -0.42647847 -0.95435375 -0.31501796 -0.010063686 -20.722863 0 143800 -20.722864 -20.722864 -0.58325257 -1.0524861 -0.35234676 -0.34492482 -20.722864 0 143900 -20.722865 -20.722865 -0.0068338016 0.054993254 -0.0021128023 -0.073381856 -20.722865 0 144000 -20.722865 -20.722865 -0.00025690864 -0.00028923773 0.00080964817 -0.0012911364 -20.722865 0 144100 -20.722865 -20.722865 -3.0075666e-05 -5.3774318e-05 -9.2188682e-05 5.5736001e-05 -20.722865 0 144200 -20.722865 -20.722865 1.6629695e-06 -1.4315965e-06 3.0450556e-06 3.3754493e-06 -20.722865 0 144225 -20.722865 -20.722865 -6.8107857e-10 5.4938114e-08 -1.9529938e-08 -3.7451411e-08 -20.722865 0 Loop time of 1.1316 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 = -20.7224110774 -20.7228649291 -20.7228649291 Force two-norm initial, final = 0.131596 2.78799e-10 Force max component initial, final = 0.114707 6.99328e-11 Final line search alpha, max atom move = 0.5 3.49664e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9413 | 0.9413 | 0.9413 | 0.0 | 83.18 Neigh | 0.027084 | 0.027084 | 0.027084 | 0.0 | 2.39 Comm | 0.041074 | 0.041074 | 0.041074 | 0.0 | 3.63 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.07 Other | | 0.1212 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54332 ave 54332 max 54332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54332 Ave neighs/atom = 468.379 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 : 144225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144225 -20.715232 -20.715232 30.540267 -21.649479 29.247122 84.023159 -20.715232 0 144300 -20.715621 -20.715621 -0.71629168 0.80013872 -4.6896624 1.7406487 -20.715621 0 144400 -20.715625 -20.715625 0.10520551 0.15409273 0.46725892 -0.30573512 -20.715625 0 144500 -20.715626 -20.715626 0.0047281166 0.060961782 -0.016144595 -0.030632836 -20.715626 0 144600 -20.715626 -20.715626 0.00064929101 -0.0017786641 0.0001474742 0.0035790629 -20.715626 0 144684 -20.715626 -20.715626 -8.2492162e-05 -0.00019207515 -4.1172316e-05 -1.4229021e-05 -20.715626 0 Loop time of 0.72581 on 1 procs for 459 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 = -20.7152319572 -20.7156255541 -20.7156255541 Force two-norm initial, final = 0.120471 3.72453e-07 Force max component initial, final = 0.106941 2.44551e-07 Final line search alpha, max atom move = 0.5 1.22275e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59839 | 0.59839 | 0.59839 | 0.0 | 82.44 Neigh | 0.024478 | 0.024478 | 0.024478 | 0.0 | 3.37 Comm | 0.026617 | 0.026617 | 0.026617 | 0.0 | 3.67 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.07 Other | | 0.07571 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54291 ave 54291 max 54291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54291 Ave neighs/atom = 468.026 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 : 144684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144684 -20.709305 -20.709305 25.123052 -16.199324 22.550847 69.017633 -20.709305 0 144700 -20.70954 -20.70954 12.974508 19.582764 -9.524425 28.865185 -20.70954 0 144800 -20.709579 -20.709579 0.010674957 -0.013216029 -0.009813426 0.055054327 -20.709579 0 144900 -20.70958 -20.70958 0.0051137649 0.0021165118 0.0055604683 0.0076643146 -20.70958 0 145000 -20.70958 -20.70958 -3.6337294e-05 -0.00079872395 -0.0057946559 0.0064843679 -20.70958 0 145100 -20.70958 -20.70958 -0.00049919544 -0.00039518563 -0.0003797908 -0.00072260988 -20.70958 0 145200 -20.70958 -20.70958 -1.6431985e-07 -3.9628273e-07 1.5203638e-07 -2.487132e-07 -20.70958 0 145300 -20.70958 -20.70958 1.2828006e-09 1.006917e-09 2.7039337e-09 1.3755098e-10 -20.70958 0 145353 -20.70958 -20.70958 6.4260928e-11 1.5859586e-10 3.1745848e-11 2.4410756e-12 -20.70958 0 Loop time of 1.07071 on 1 procs for 669 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7093050203 -20.709579502 -20.709579502 Force two-norm initial, final = 0.098053 3.27148e-13 Force max component initial, final = 0.0878642 2.0196e-13 Final line search alpha, max atom move = 1 2.0196e-13 Iterations, force evaluations = 669 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90106 | 0.90106 | 0.90106 | 0.0 | 84.16 Neigh | 0.014361 | 0.014361 | 0.014361 | 0.0 | 1.34 Comm | 0.03829 | 0.03829 | 0.03829 | 0.0 | 3.58 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.07 Other | | 0.1161 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54322 ave 54322 max 54322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54322 Ave neighs/atom = 468.293 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145353 -20.704923 -20.704923 19.095722 -11.284107 16.292198 52.279075 -20.704923 0 145400 -20.705074 -20.705074 -0.19971785 -0.24133793 -0.86741727 0.50960166 -20.705074 0 145500 -20.705078 -20.705078 -0.010324365 0.04007332 -0.08501748 0.013971065 -20.705078 0 145600 -20.705078 -20.705078 -0.044660633 -0.029148125 -0.06137948 -0.043454294 -20.705078 0 145700 -20.705078 -20.705078 -0.0048145035 -0.01242996 -0.0041488986 0.0021353487 -20.705078 0 145800 -20.705078 -20.705078 0.0057484218 0.0030659211 0.0071682818 0.0070110627 -20.705078 0 145855 -20.705078 -20.705078 -0.0031088132 -0.0029044113 -0.0039850542 -0.002436974 -20.705078 0 Loop time of 0.804442 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 = -20.7049232924 -20.7050776525 -20.7050776525 Force two-norm initial, final = 0.0736552 7.05171e-06 Force max component initial, final = 0.0665688 5.07501e-06 Final line search alpha, max atom move = 1 5.07501e-06 Iterations, force evaluations = 502 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67477 | 0.67477 | 0.67477 | 0.0 | 83.88 Neigh | 0.012819 | 0.012819 | 0.012819 | 0.0 | 1.59 Comm | 0.028847 | 0.028847 | 0.028847 | 0.0 | 3.59 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.08 Other | | 0.08725 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54318 ave 54318 max 54318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54318 Ave neighs/atom = 468.259 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 : 145855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145855 -20.702242 -20.702242 11.334899 -7.4330694 9.4979054 31.93986 -20.702242 0 145900 -20.702297 -20.702297 0.68783338 -1.285606 0.99290484 2.3562013 -20.702297 0 146000 -20.702301 -20.702301 -0.69977039 -1.0192707 0.32041354 -1.4004541 -20.702301 0 146100 -20.702302 -20.702302 -0.23183831 -0.048051913 -0.32496197 -0.32250104 -20.702302 0 146200 -20.702302 -20.702302 -0.047392023 -0.17925219 -0.099404025 0.13648015 -20.702302 0 146300 -20.702302 -20.702302 0.00050181306 -0.0028954924 0.00064295965 0.0037579719 -20.702302 0 146400 -20.702302 -20.702302 7.5139569e-05 -0.00016189998 7.037912e-05 0.00031693956 -20.702302 0 146498 -20.702302 -20.702302 -2.994205e-08 -1.2843488e-08 -3.1993727e-07 2.4295461e-07 -20.702302 0 Loop time of 1.01295 on 1 procs for 643 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 = -20.702241972 -20.7023018798 -20.7023018798 Force two-norm initial, final = 0.0450234 1.10564e-09 Force max component initial, final = 0.0406767 4.07487e-10 Final line search alpha, max atom move = 0.5 2.03744e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85556 | 0.85556 | 0.85556 | 0.0 | 84.46 Neigh | 0.010798 | 0.010798 | 0.010798 | 0.0 | 1.07 Comm | 0.036071 | 0.036071 | 0.036071 | 0.0 | 3.56 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.07 Other | | 0.1097 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54314 ave 54314 max 54314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54314 Ave neighs/atom = 468.224 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 : 146498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146498 -20.70132 -20.70132 4.3962808 -2.2499802 3.8037551 11.635068 -20.70132 0 146500 -20.701321 -20.701321 0.26421845 2.2395326 0.81152471 -2.258402 -20.701321 0 146600 -20.70133 -20.70133 -0.030366664 0.01732237 -0.088814589 -0.019607774 -20.70133 0 146700 -20.70133 -20.70133 -0.025496444 0.003502108 -0.039670946 -0.040320492 -20.70133 0 146800 -20.70133 -20.70133 -3.7736053e-05 0.0002007943 -0.00028608294 -2.7919517e-05 -20.70133 0 146900 -20.70133 -20.70133 -1.0850956e-06 -8.4266368e-07 6.2169341e-06 -8.6295573e-06 -20.70133 0 147000 -20.70133 -20.70133 2.4467033e-06 3.51175e-06 4.235575e-06 -4.0721494e-07 -20.70133 0 147100 -20.70133 -20.70133 3.751333e-07 1.5486601e-07 3.4220055e-07 6.2833334e-07 -20.70133 0 147200 -20.70133 -20.70133 1.5073621e-07 1.1765337e-07 1.6593826e-07 1.6861701e-07 -20.70133 0 147204 -20.70133 -20.70133 1.4316167e-09 -5.9837164e-09 6.0584042e-09 4.2201624e-09 -20.70133 0 Loop time of 1.143 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7013202037 -20.701329612 -20.701329612 Force two-norm initial, final = 0.0165027 3.14677e-10 Force max component initial, final = 0.0148192 6.77314e-11 Final line search alpha, max atom move = 0.5 3.38657e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97153 | 0.97153 | 0.97153 | 0.0 | 85.00 Neigh | 0.0035832 | 0.0035832 | 0.0035832 | 0.0 | 0.31 Comm | 0.040455 | 0.040455 | 0.040455 | 0.0 | 3.54 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.07 Other | | 0.1264 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54297 ave 54297 max 54297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54297 Ave neighs/atom = 468.078 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147204 -20.702175 -20.702175 -3.3462135 1.6187147 -2.3518398 -9.3055154 -20.702175 0 147300 -20.702182 -20.702182 -0.13997677 -0.35537128 -0.063188602 -0.0013704253 -20.702182 0 147400 -20.702182 -20.702182 0.023159862 -0.023463594 0.030718904 0.062224276 -20.702182 0 147500 -20.702182 -20.702182 0.01087859 0.0032385839 0.036681907 -0.0072847207 -20.702182 0 147600 -20.702182 -20.702182 0.0016395839 0.0021346862 0.0015856212 0.0011984444 -20.702182 0 147700 -20.702182 -20.702182 0.00033432359 0.0012076859 -0.00065791923 0.00045320405 -20.702182 0 147800 -20.702182 -20.702182 -2.291148e-07 -6.8879359e-06 -7.9577774e-06 1.4158369e-05 -20.702182 0 147900 -20.702182 -20.702182 -7.2664928e-06 -8.9637409e-06 -8.0864644e-06 -4.7492731e-06 -20.702182 0 147910 -20.702182 -20.702182 -2.9653036e-09 5.1695495e-08 2.3193513e-09 -6.2910757e-08 -20.702182 0 Loop time of 1.12688 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.70217494 -20.7021820241 -20.7021820241 Force two-norm initial, final = 0.0129925 2.88675e-09 Force max component initial, final = 0.0118526 7.48174e-10 Final line search alpha, max atom move = 0.5 3.74087e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95979 | 0.95979 | 0.95979 | 0.0 | 85.17 Neigh | 0.002717 | 0.002717 | 0.002717 | 0.0 | 0.24 Comm | 0.039752 | 0.039752 | 0.039752 | 0.0 | 3.53 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.08 Other | | 0.1236 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54291 ave 54291 max 54291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54291 Ave neighs/atom = 468.026 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 : 147910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147910 -20.704789 -20.704789 -10.484659 6.6275182 -8.7313396 -29.350155 -20.704789 0 148000 -20.70484 -20.70484 -0.016730966 0.0062864011 0.072944781 -0.12942408 -20.70484 0 148100 -20.704841 -20.704841 -0.0080850962 -0.0051599362 -0.054155839 0.035060487 -20.704841 0 148200 -20.704841 -20.704841 0.00062888439 0.00091397734 0.00027686931 0.00069580652 -20.704841 0 148265 -20.704841 -20.704841 -3.1298503e-07 -6.8404066e-07 -1.7186711e-06 1.4637566e-06 -20.704841 0 Loop time of 0.549537 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7047885819 -20.7048405509 -20.7048405509 Force two-norm initial, final = 0.0412747 1.20472e-07 Force max component initial, final = 0.0373826 2.43578e-08 Final line search alpha, max atom move = 0.5 1.21789e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46245 | 0.46245 | 0.46245 | 0.0 | 84.15 Neigh | 0.0088367 | 0.0088367 | 0.0088367 | 0.0 | 1.61 Comm | 0.019672 | 0.019672 | 0.019672 | 0.0 | 3.58 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.07 Other | | 0.05811 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54271 ave 54271 max 54271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54271 Ave neighs/atom = 467.853 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 : 148265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148265 -20.7091 -20.7091 -16.916701 10.951528 -14.355266 -47.346366 -20.7091 0 148300 -20.709229 -20.709229 -0.61951413 4.2293704 -3.1091858 -2.9787269 -20.709229 0 148400 -20.709237 -20.709237 0.023742984 0.012763892 0.29364456 -0.2351795 -20.709237 0 148500 -20.709237 -20.709237 -0.01493963 0.05474052 -0.16452171 0.064962302 -20.709237 0 148600 -20.709237 -20.709237 -0.0043388052 -0.015986606 -0.034209008 0.037179199 -20.709237 0 148700 -20.709237 -20.709237 -0.039206713 -0.048860021 -0.056093871 -0.012666247 -20.709237 0 148800 -20.709237 -20.709237 0.0013254688 0.0016536104 0.0013966146 0.00092618133 -20.709237 0 148900 -20.709237 -20.709237 -0.0024254613 -0.0027535749 -0.0027134478 -0.0018093612 -20.709237 0 149000 -20.709237 -20.709237 -1.5844838e-05 0.00050912605 -0.00020635155 -0.00035030902 -20.709237 0 149100 -20.709237 -20.709237 -1.7299067e-06 -1.9250897e-06 -1.2114223e-06 -2.0532079e-06 -20.709237 0 149200 -20.709237 -20.709237 -1.2219087e-08 -3.5742864e-08 7.4381527e-09 -8.3525496e-09 -20.709237 0 149259 -20.709237 -20.709237 -1.1352114e-09 -1.2809137e-09 -8.4540154e-10 -1.279319e-09 -20.709237 0 Loop time of 1.57838 on 1 procs for 994 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7090998911 -20.7092371889 -20.7092371889 Force two-norm initial, final = 0.0667502 2.86174e-12 Force max component initial, final = 0.0602983 1.631e-12 Final line search alpha, max atom move = 1 1.631e-12 Iterations, force evaluations = 994 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.338 | 1.338 | 1.338 | 0.0 | 84.77 Neigh | 0.013027 | 0.013027 | 0.013027 | 0.0 | 0.83 Comm | 0.055871 | 0.055871 | 0.055871 | 0.0 | 3.54 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.0011165 | 0.0011165 | 0.0011165 | 0.0 | 0.07 Other | | 0.1701 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54279 ave 54279 max 54279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54279 Ave neighs/atom = 467.922 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 : 149259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149259 -20.714953 -20.714953 -22.738238 15.076489 -20.044091 -63.247112 -20.714953 0 149300 -20.715181 -20.715181 -1.4635498 -0.88446473 0.044564234 -3.5507488 -20.715181 0 149400 -20.7152 -20.7152 0.49126377 0.11456439 1.1106795 0.24854746 -20.7152 0 149500 -20.7152 -20.7152 -0.15503593 0.34031596 -0.21329934 -0.5921244 -20.7152 0 149600 -20.715201 -20.715201 0.099343196 0.11865797 -0.078137521 0.25750914 -20.715201 0 149700 -20.715201 -20.715201 -0.04045394 -0.022168111 -0.039048486 -0.060145224 -20.715201 0 149800 -20.715201 -20.715201 -0.016087726 -0.013175084 -0.01271284 -0.022375254 -20.715201 0 149900 -20.715201 -20.715201 -0.00093313298 -0.0017972859 0.0007924416 -0.0017945547 -20.715201 0 149965 -20.715201 -20.715201 -2.372776e-07 -1.4952637e-06 5.6035018e-06 -4.8200709e-06 -20.715201 0 Loop time of 1.14677 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.71495279 -20.7152008276 -20.7152008276 Force two-norm initial, final = 0.0895917 1.93165e-07 Force max component initial, final = 0.0805364 5.13185e-08 Final line search alpha, max atom move = 0.5 2.56592e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9621 | 0.9621 | 0.9621 | 0.0 | 83.90 Neigh | 0.018915 | 0.018915 | 0.018915 | 0.0 | 1.65 Comm | 0.040968 | 0.040968 | 0.040968 | 0.0 | 3.57 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.07 Other | | 0.1238 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54274 ave 54274 max 54274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54274 Ave neighs/atom = 467.879 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 : 149965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149965 -20.722039 -20.722039 -27.646129 18.88578 -25.678904 -76.145264 -20.722039 0 150000 -20.722372 -20.722372 -1.1975371 -1.2757937 -1.6072191 -0.70959837 -20.722372 0 150100 -20.7224 -20.7224 0.37545215 0.45646447 0.11599997 0.55389202 -20.7224 0 150200 -20.7224 -20.7224 0.035701551 0.083394402 0.03045515 -0.0067448977 -20.7224 0 150275 -20.7224 -20.7224 -0.00011432543 -0.00016867105 -0.0001740939 -2.1133135e-07 -20.7224 0 Loop time of 0.534697 on 1 procs for 310 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 = -20.7220392101 -20.722400127 -20.722400127 Force two-norm initial, final = 0.108572 5.02119e-07 Force max component initial, final = 0.0969407 2.21597e-07 Final line search alpha, max atom move = 0.5 1.10799e-07 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43261 | 0.43261 | 0.43261 | 0.0 | 80.91 Neigh | 0.025228 | 0.025228 | 0.025228 | 0.0 | 4.72 Comm | 0.019759 | 0.019759 | 0.019759 | 0.0 | 3.70 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.07 Other | | 0.05669 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54279 ave 54279 max 54279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54279 Ave neighs/atom = 467.922 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 : 150275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150275 -20.729812 -20.729812 -29.592083 23.467028 -30.787264 -81.456014 -20.729812 0 150300 -20.730184 -20.730184 -0.29361837 -1.2456559 -4.9312129 5.2960137 -20.730184 0 150400 -20.730233 -20.730233 -0.3312486 0.43996073 -1.3443034 -0.089403172 -20.730233 0 150500 -20.730233 -20.730233 0.055895266 0.057579324 0.16903921 -0.058932734 -20.730233 0 150600 -20.730233 -20.730233 -0.00049532938 -0.0003919864 -0.0010923384 -1.6633417e-06 -20.730233 0 150601 -20.730233 -20.730233 0.00027288385 0.00030587847 9.0817658e-05 0.00042195542 -20.730233 0 Loop time of 0.54656 on 1 procs for 326 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 = -20.729812067 -20.7302332253 -20.7302332253 Force two-norm initial, final = 0.118512 9.01471e-07 Force max component initial, final = 0.103676 5.37088e-07 Final line search alpha, max atom move = 1 5.37088e-07 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44714 | 0.44714 | 0.44714 | 0.0 | 81.81 Neigh | 0.021415 | 0.021415 | 0.021415 | 0.0 | 3.92 Comm | 0.019742 | 0.019742 | 0.019742 | 0.0 | 3.61 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.07 Other | | 0.05775 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54305 ave 54305 max 54305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54305 Ave neighs/atom = 468.147 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 : 150601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150601 -20.737296 -20.737296 -27.783091 28.620842 -34.990005 -76.98011 -20.737296 0 150700 -20.737675 -20.737675 2.0383369 2.3299122 1.4385174 2.3465811 -20.737675 0 150800 -20.737679 -20.737679 -0.32062634 -0.71857046 -0.080399672 -0.16290889 -20.737679 0 150900 -20.73768 -20.73768 0.40958059 0.21189814 0.65379003 0.3630536 -20.73768 0 151000 -20.73768 -20.73768 -0.011746637 -0.022252457 -0.028164192 0.015176739 -20.73768 0 151100 -20.73768 -20.73768 -0.0036722883 -0.014482955 0.020196489 -0.016730399 -20.73768 0 151200 -20.73768 -20.73768 -0.0031632612 0.0045549418 0.0018295058 -0.015874231 -20.73768 0 151300 -20.73768 -20.73768 -0.0069600372 -0.003330909 -0.017679833 0.00013063042 -20.73768 0 151400 -20.73768 -20.73768 0.00049945522 0.00030964674 0.00053571027 0.00065300865 -20.73768 0 151500 -20.73768 -20.73768 0.00068854119 0.0010397464 0.00044500431 0.00058087286 -20.73768 0 151522 -20.73768 -20.73768 8.0867098e-05 0.00010907279 8.561946e-06 0.00012496656 -20.73768 0 Loop time of 1.46717 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 = -20.7372961836 -20.7376797947 -20.7376797947 Force two-norm initial, final = 0.117013 2.41296e-07 Force max component initial, final = 0.0979541 1.59025e-07 Final line search alpha, max atom move = 1 1.59025e-07 Iterations, force evaluations = 921 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2403 | 1.2403 | 1.2403 | 0.0 | 84.53 Neigh | 0.015339 | 0.015339 | 0.015339 | 0.0 | 1.05 Comm | 0.052085 | 0.052085 | 0.052085 | 0.0 | 3.55 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.07 Other | | 0.1582 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54325 ave 54325 max 54325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54325 Ave neighs/atom = 468.319 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 : 151522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151522 -20.743005 -20.743005 -20.868543 33.074681 -37.694155 -57.986157 -20.743005 0 151600 -20.743223 -20.743223 1.1299674 0.77455288 0.6340222 1.9813272 -20.743223 0 151700 -20.743231 -20.743231 -0.018598236 -0.62666108 0.016008398 0.55485798 -20.743231 0 151800 -20.743231 -20.743231 -0.0063439478 -0.43065836 0.20354504 0.20808147 -20.743231 0 151900 -20.743231 -20.743231 -0.033333629 -0.055085947 -0.012794729 -0.032120213 -20.743231 0 152000 -20.743231 -20.743231 -0.00040769054 0.00023624757 -0.00036518797 -0.0010941312 -20.743231 0 152004 -20.743231 -20.743231 -0.00039120115 -0.00020689261 -0.00013206809 -0.00083464275 -20.743231 0 Loop time of 0.797856 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 = -20.7430048986 -20.7432312921 -20.7432312921 Force two-norm initial, final = 0.0998542 1.14798e-06 Force max component initial, final = 0.0737677 1.06186e-06 Final line search alpha, max atom move = 1 1.06186e-06 Iterations, force evaluations = 482 963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66626 | 0.66626 | 0.66626 | 0.0 | 83.51 Neigh | 0.015753 | 0.015753 | 0.015753 | 0.0 | 1.97 Comm | 0.028911 | 0.028911 | 0.028911 | 0.0 | 3.62 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.07 Other | | 0.08625 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54333 ave 54333 max 54333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54333 Ave neighs/atom = 468.388 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 : 152004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152004 -20.745027 -20.745027 -6.5280887 37.649054 -37.429851 -19.80347 -20.745027 0 152100 -20.745074 -20.745074 -0.35855724 -0.38413748 0.36740812 -1.0589424 -20.745074 0 152200 -20.745074 -20.745074 0.21680509 0.15754445 0.32528934 0.16758149 -20.745074 0 152300 -20.745074 -20.745074 0.024256762 0.02588464 0.032664013 0.014221632 -20.745074 0 152400 -20.745074 -20.745074 -0.055008479 0.030588184 -0.11773766 -0.077875966 -20.745074 0 152500 -20.745074 -20.745074 0.00016284647 0.00066047854 -0.00037858476 0.00020664562 -20.745074 0 152600 -20.745074 -20.745074 2.400959e-05 2.9707911e-05 -1.0854154e-05 5.3175012e-05 -20.745074 0 152700 -20.745074 -20.745074 5.1079065e-05 3.2036154e-05 5.1619714e-05 6.9581326e-05 -20.745074 0 152755 -20.745074 -20.745074 4.3339491e-07 -3.6323972e-07 1.5687489e-06 9.4675583e-08 -20.745074 0 Loop time of 1.22135 on 1 procs for 751 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 = -20.7450269739 -20.7450743627 -20.7450743627 Force two-norm initial, final = 0.0726172 3.66049e-09 Force max component initial, final = 0.0478874 1.99568e-09 Final line search alpha, max atom move = 0.5 9.9784e-10 Iterations, force evaluations = 751 1501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0364 | 1.0364 | 1.0364 | 0.0 | 84.86 Neigh | 0.006278 | 0.006278 | 0.006278 | 0.0 | 0.51 Comm | 0.043423 | 0.043423 | 0.043423 | 0.0 | 3.56 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.07 Other | | 0.1342 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54317 ave 54317 max 54317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54317 Ave neighs/atom = 468.25 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 : 152755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152755 -20.741623 -20.741623 13.80941 39.124333 -34.01803 36.321929 -20.741623 0 152800 -20.741723 -20.741723 -0.63967575 -1.2730174 7.0316236e-05 -0.6460802 -20.741723 0 152900 -20.741726 -20.741726 -0.501313 -0.58786916 -0.28670331 -0.62936653 -20.741726 0 153000 -20.741726 -20.741726 -0.14896723 -0.0090596391 -0.14695246 -0.29088959 -20.741726 0 153100 -20.741726 -20.741726 -0.26651755 -0.19958521 -0.1367674 -0.46320005 -20.741726 0 153200 -20.741727 -20.741727 0.0029010558 0.0086886867 0.075900624 -0.075886143 -20.741727 0 153300 -20.741727 -20.741727 0.00088516919 0.0012134031 6.9964389e-05 0.00137214 -20.741727 0 153359 -20.741727 -20.741727 8.1029518e-06 -2.3083853e-05 -2.5860552e-06 4.9978764e-05 -20.741727 0 Loop time of 0.982769 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 = -20.7416226291 -20.7417268064 -20.7417268064 Force two-norm initial, final = 0.0818734 2.54023e-07 Force max component initial, final = 0.0497612 6.3565e-08 Final line search alpha, max atom move = 1 6.3565e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8323 | 0.8323 | 0.8323 | 0.0 | 84.69 Neigh | 0.0071855 | 0.0071855 | 0.0071855 | 0.0 | 0.73 Comm | 0.035097 | 0.035097 | 0.035097 | 0.0 | 3.57 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.07 Other | | 0.1073 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54512 ave 54512 max 54512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54512 Ave neighs/atom = 469.931 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 : 153359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153359 -20.732266 -20.732266 36.831401 36.876555 -27.380352 100.998 -20.732266 0 153400 -20.732837 -20.732837 14.643824 23.703151 3.1490282 17.079293 -20.732837 0 153500 -20.732861 -20.732861 0.065342904 0.048920819 -0.15476568 0.30187358 -20.732861 0 153600 -20.732861 -20.732861 0.015894156 0.00032351927 0.018305373 0.029053577 -20.732861 0 153700 -20.732861 -20.732861 0.00060941758 0.0015226455 -0.0031755849 0.0034811921 -20.732861 0 153800 -20.732861 -20.732861 0.0049369314 0.0072290695 0.0016652599 0.0059164647 -20.732861 0 153826 -20.732861 -20.732861 0.0020452584 0.0033933948 0.0011000958 0.0016422847 -20.732861 0 Loop time of 0.75899 on 1 procs for 467 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7322660521 -20.732861226 -20.732861226 Force two-norm initial, final = 0.146131 5.27952e-06 Force max component initial, final = 0.12847 4.31728e-06 Final line search alpha, max atom move = 1 4.31728e-06 Iterations, force evaluations = 467 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63118 | 0.63118 | 0.63118 | 0.0 | 83.16 Neigh | 0.019809 | 0.019809 | 0.019809 | 0.0 | 2.61 Comm | 0.027097 | 0.027097 | 0.027097 | 0.0 | 3.57 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.07 Other | | 0.08027 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54472 ave 54472 max 54472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54472 Ave neighs/atom = 469.586 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 : 153826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153826 -20.718214 -20.718214 57.269081 30.874297 -19.263921 160.19687 -20.718214 0 153900 -20.719557 -20.719557 1.742531 -1.2698778 4.0127403 2.4847304 -20.719557 0 154000 -20.719577 -20.719577 -0.13092836 0.81904034 -1.3283836 0.1165582 -20.719577 0 154100 -20.71958 -20.71958 0.036322089 0.93085808 -0.30114609 -0.52074572 -20.71958 0 154200 -20.719581 -20.719581 1.2667613 1.2093443 0.72357002 1.8673697 -20.719581 0 154300 -20.719581 -20.719581 0.0090711094 0.0062187152 0.0016254039 0.019369209 -20.719581 0 154400 -20.719581 -20.719581 -3.721056e-05 7.4110153e-06 9.2063782e-05 -0.00021110648 -20.719581 0 154500 -20.719581 -20.719581 -3.5135361e-07 -2.0039135e-05 -7.9839821e-06 2.6969056e-05 -20.719581 0 154600 -20.719581 -20.719581 -6.2947757e-07 -3.9486048e-06 3.5519698e-06 -1.4917977e-06 -20.719581 0 154700 -20.719581 -20.719581 -4.398101e-10 -5.0772281e-10 -8.4782988e-11 -7.269245e-10 -20.719581 0 154701 -20.719581 -20.719581 1.9999456e-09 1.1839658e-09 1.5049671e-09 3.3109038e-09 -20.719581 0 Loop time of 1.43524 on 1 procs for 875 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7182144695 -20.7195814538 -20.7195814538 Force two-norm initial, final = 0.21713 5.35609e-12 Force max component initial, final = 0.203829 4.21223e-12 Final line search alpha, max atom move = 1 4.21223e-12 Iterations, force evaluations = 875 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1943 | 1.1943 | 1.1943 | 0.0 | 83.22 Neigh | 0.035492 | 0.035492 | 0.035492 | 0.0 | 2.47 Comm | 0.051356 | 0.051356 | 0.051356 | 0.0 | 3.58 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.02 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.07 Other | | 0.1528 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54468 ave 54468 max 54468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54468 Ave neighs/atom = 469.552 Neighbor list builds = 31 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 : 154701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154701 -20.701764 -20.701764 69.066707 21.071833 -12.236527 198.36481 -20.701764 0 154800 -20.703738 -20.703738 -4.3285481 -2.3296782 0.16935121 -10.825317 -20.703738 0 154900 -20.703768 -20.703768 -0.11778107 0.47037501 -1.0559989 0.23228068 -20.703768 0 155000 -20.703768 -20.703768 0.59594908 1.1466844 0.36849163 0.27267117 -20.703768 0 155100 -20.703769 -20.703769 -0.038516461 -0.00026156148 -0.045385157 -0.069902663 -20.703769 0 155200 -20.703769 -20.703769 -0.00061191077 -0.0056289542 -0.00084672462 0.0046399465 -20.703769 0 155300 -20.703769 -20.703769 -1.9795401e-05 -3.9618118e-05 -5.2697855e-05 3.292977e-05 -20.703769 0 155400 -20.703769 -20.703769 -2.6942201e-07 -1.1744891e-06 -7.5550751e-08 4.4177378e-07 -20.703769 0 155407 -20.703769 -20.703769 8.6332177e-10 -2.5042097e-09 -4.384684e-08 4.8941015e-08 -20.703769 0 Loop time of 1.22603 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 = -20.701763913 -20.7037687955 -20.7037687955 Force two-norm initial, final = 0.264459 1.20793e-09 Force max component initial, final = 0.252502 3.02622e-10 Final line search alpha, max atom move = 0.5 1.51311e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97176 | 0.97176 | 0.97176 | 0.0 | 79.26 Neigh | 0.081869 | 0.081869 | 0.081869 | 0.0 | 6.68 Comm | 0.04523 | 0.04523 | 0.04523 | 0.0 | 3.69 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.07 Other | | 0.1262 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54457 ave 54457 max 54457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54457 Ave neighs/atom = 469.457 Neighbor list builds = 73 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155407 -20.684957 -20.684957 73.901652 11.862903 -6.5802718 216.42233 -20.684957 0 155500 -20.687239 -20.687239 -2.7539977 -1.2625566 -4.3175259 -2.6819107 -20.687239 0 155600 -20.687243 -20.687243 -0.12028825 -0.17254437 -0.12971348 -0.058606896 -20.687243 0 155700 -20.687243 -20.687243 -0.0012987213 0.011422427 0.00022900726 -0.015547598 -20.687243 0 155800 -20.687243 -20.687243 0.006657283 0.016686778 -0.0016183487 0.00490342 -20.687243 0 155900 -20.687243 -20.687243 0.00084784782 -0.00018336314 0.001643457 0.0010834496 -20.687243 0 155941 -20.687243 -20.687243 4.3527892e-06 9.2111726e-05 0.00037484832 -0.00045390167 -20.687243 0 Loop time of 0.880883 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 = -20.6849570329 -20.687242834 -20.687242834 Force two-norm initial, final = 0.286817 8.13733e-07 Force max component initial, final = 0.275636 5.78041e-07 Final line search alpha, max atom move = 1 5.78041e-07 Iterations, force evaluations = 534 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72492 | 0.72492 | 0.72492 | 0.0 | 82.30 Neigh | 0.030642 | 0.030642 | 0.030642 | 0.0 | 3.48 Comm | 0.031781 | 0.031781 | 0.031781 | 0.0 | 3.61 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.07 Other | | 0.09281 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54465 ave 54465 max 54465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54465 Ave neighs/atom = 469.526 Neighbor list builds = 29 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 : 155941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155941 -20.669069 -20.669069 72.636353 4.1473707 -2.7527923 216.51448 -20.669069 0 156000 -20.671231 -20.671231 0.97809657 4.3845903 -3.0387817 1.5884811 -20.671231 0 156100 -20.671294 -20.671294 0.055545846 0.10613133 0.17320431 -0.1126981 -20.671294 0 156200 -20.671294 -20.671294 0.091373908 0.27765608 0.2525254 -0.25605975 -20.671294 0 156300 -20.671294 -20.671294 0.010619995 -0.0002260222 0.0063666169 0.025719389 -20.671294 0 156400 -20.671294 -20.671294 -0.0010789247 -0.0037914211 -0.0075123973 0.0080670442 -20.671294 0 156500 -20.671294 -20.671294 -1.3855312e-05 0.0001768102 -0.00012367265 -9.4703494e-05 -20.671294 0 156600 -20.671294 -20.671294 1.0124348e-06 1.7385321e-06 -3.6546022e-06 4.9533745e-06 -20.671294 0 156700 -20.671294 -20.671294 -4.8810585e-08 3.4970229e-09 -8.5435096e-08 -6.4493682e-08 -20.671294 0 156777 -20.671294 -20.671294 -2.9671961e-11 -2.0466865e-10 7.7174124e-11 3.8478638e-11 -20.671294 0 Loop time of 1.38945 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6690694888 -20.6712939676 -20.6712939676 Force two-norm initial, final = 0.286245 2.51265e-12 Force max component initial, final = 0.275916 4.93614e-13 Final line search alpha, max atom move = 0.5 2.46807e-13 Iterations, force evaluations = 836 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1435 | 1.1435 | 1.1435 | 0.0 | 82.30 Neigh | 0.046069 | 0.046069 | 0.046069 | 0.0 | 3.32 Comm | 0.050146 | 0.050146 | 0.050146 | 0.0 | 3.61 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.02 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.07 Other | | 0.1485 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54433 ave 54433 max 54433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54433 Ave neighs/atom = 469.25 Neighbor list builds = 39 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 : 156777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156777 -20.65473 -20.65473 66.654638 -2.3759956 -0.71199368 203.0519 -20.65473 0 156800 -20.656482 -20.656482 1.2004261 8.0954373 -0.13838252 -4.3557767 -20.656482 0 156900 -20.656671 -20.656671 0.2264366 2.7763378 0.44960015 -2.5466282 -20.656671 0 157000 -20.656674 -20.656674 0.083541434 -0.068764257 0.44675106 -0.1273625 -20.656674 0 157100 -20.656674 -20.656674 0.01441487 3.1408363e-05 0.15050505 -0.10729185 -20.656674 0 157200 -20.656674 -20.656674 0.011583746 0.029745674 -0.020440393 0.025445955 -20.656674 0 157300 -20.656674 -20.656674 0.000561951 0.00049068269 0.0015755625 -0.00038039217 -20.656674 0 157400 -20.656674 -20.656674 0.0012815642 2.6382072e-05 -0.00085982099 0.0046781314 -20.656674 0 157500 -20.656674 -20.656674 -2.4900401e-05 -0.00028091702 0.00012605631 8.0159513e-05 -20.656674 0 157600 -20.656674 -20.656674 -6.1846907e-06 4.3991833e-05 -3.0250722e-05 -3.2295183e-05 -20.656674 0 157700 -20.656674 -20.656674 -3.6618269e-05 -3.9877856e-05 -2.9865995e-05 -4.0110956e-05 -20.656674 0 157800 -20.656674 -20.656674 -1.6080603e-06 -5.8092445e-06 2.4279675e-07 7.4226691e-07 -20.656674 0 157834 -20.656674 -20.656674 -2.957732e-09 6.641713e-08 -4.9866715e-08 -2.5423611e-08 -20.656674 0 Loop time of 1.78996 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 = linesearch alpha is zero Energy initial, next-to-last, final = -20.6547302683 -20.6566740608 -20.6566740608 Force two-norm initial, final = 0.268298 1.04076e-09 Force max component initial, final = 0.258918 1.94483e-10 Final line search alpha, max atom move = 0.5 9.72413e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4715 | 1.4715 | 1.4715 | 0.0 | 82.21 Neigh | 0.058354 | 0.058354 | 0.058354 | 0.0 | 3.26 Comm | 0.06536 | 0.06536 | 0.06536 | 0.0 | 3.65 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.02 Modify | 0.0012422 | 0.0012422 | 0.0012422 | 0.0 | 0.07 Other | | 0.1932 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54393 ave 54393 max 54393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54393 Ave neighs/atom = 468.905 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 : 157834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157834 -20.642162 -20.642162 59.402793 -5.2521527 0.22341651 183.23712 -20.642162 0 157900 -20.643703 -20.643703 -0.95296794 14.690361 -6.6713684 -10.877897 -20.643703 0 158000 -20.643741 -20.643741 0.0081535692 -0.17979825 -0.091941026 0.29619998 -20.643741 0 158100 -20.643741 -20.643741 0.013732483 0.075740988 -0.14240134 0.1078578 -20.643741 0 158200 -20.643741 -20.643741 -0.011137574 -0.0088945782 -0.0093899334 -0.015128211 -20.643741 0 158300 -20.643741 -20.643741 -0.0017260437 0.00067622254 0.00088658168 -0.0067409353 -20.643741 0 158382 -20.643741 -20.643741 -0.00077127977 0.00050653457 0.00065373364 -0.0034741075 -20.643741 0 Loop time of 0.883387 on 1 procs for 548 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6421617936 -20.64374104 -20.64374104 Force two-norm initial, final = 0.242087 4.989e-06 Force max component initial, final = 0.233788 4.43245e-06 Final line search alpha, max atom move = 1 4.43245e-06 Iterations, force evaluations = 548 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71176 | 0.71176 | 0.71176 | 0.0 | 80.57 Neigh | 0.049217 | 0.049217 | 0.049217 | 0.0 | 5.57 Comm | 0.032503 | 0.032503 | 0.032503 | 0.0 | 3.68 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.07 Other | | 0.08918 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54355 ave 54355 max 54355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54355 Ave neighs/atom = 468.578 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 : 158382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158382 -20.631395 -20.631395 51.305267 -7.3408834 0.789769 160.46692 -20.631395 0 158400 -20.63247 -20.63247 -3.3206467 -2.0945714 -3.1911613 -4.6762074 -20.63247 0 158500 -20.632608 -20.632608 -0.1012525 -0.15282763 -0.14874916 -0.0021807263 -20.632608 0 158600 -20.632609 -20.632609 -0.034027954 0.037079155 -0.14022915 0.0010661379 -20.632609 0 158700 -20.632609 -20.632609 -0.001660391 -0.0016291372 0.0024018597 -0.0057538955 -20.632609 0 158800 -20.632609 -20.632609 -0.00043693737 0.00011178418 -0.001340178 -8.2418281e-05 -20.632609 0 158857 -20.632609 -20.632609 1.0428813e-06 0.00014928616 -7.9974804e-05 -6.6182716e-05 -20.632609 0 Loop time of 0.81716 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 = -20.6313946202 -20.6326087624 -20.6326087624 Force two-norm initial, final = 0.212029 3.5583e-07 Force max component initial, final = 0.204847 1.90679e-07 Final line search alpha, max atom move = 1 1.90679e-07 Iterations, force evaluations = 475 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65627 | 0.65627 | 0.65627 | 0.0 | 80.31 Neigh | 0.044428 | 0.044428 | 0.044428 | 0.0 | 5.44 Comm | 0.030025 | 0.030025 | 0.030025 | 0.0 | 3.67 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.07 Other | | 0.08573 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54302 ave 54302 max 54302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54302 Ave neighs/atom = 468.121 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158857 -20.622389 -20.622389 42.530124 -8.6155182 0.89622674 135.30966 -20.622389 0 158900 -20.623236 -20.623236 -1.5379278 3.4436056 -7.0686376 -0.98875124 -20.623236 0 159000 -20.623264 -20.623264 0.169396 0.054901682 -0.20173033 0.65501664 -20.623264 0 159100 -20.623265 -20.623265 -0.1915958 -0.25694786 -0.078992848 -0.23884668 -20.623265 0 159200 -20.623265 -20.623265 0.014184223 -0.35118356 0.18180571 0.21193052 -20.623265 0 159300 -20.623265 -20.623265 -0.0092589212 -0.0096992738 -0.0178528 -0.00022469015 -20.623265 0 159400 -20.623265 -20.623265 0.002307409 0.0014938182 0.002923738 0.0025046708 -20.623265 0 159500 -20.623265 -20.623265 -0.0011053789 0.00045562899 -0.001267925 -0.0025038408 -20.623265 0 159563 -20.623265 -20.623265 -2.6900285e-06 2.7378296e-06 -1.1041101e-05 2.3318545e-07 -20.623265 0 Loop time of 1.18952 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 = -20.6223885708 -20.6232648625 -20.6232648625 Force two-norm initial, final = 0.178961 2.19895e-07 Force max component initial, final = 0.172816 5.624e-08 Final line search alpha, max atom move = 0.5 2.812e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9836 | 0.9836 | 0.9836 | 0.0 | 82.69 Neigh | 0.033161 | 0.033161 | 0.033161 | 0.0 | 2.79 Comm | 0.042983 | 0.042983 | 0.042983 | 0.0 | 3.61 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.07 Other | | 0.1288 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54258 ave 54258 max 54258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54258 Ave neighs/atom = 467.741 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 : 159563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159563 -20.61504 -20.61504 34.496465 -8.4523114 0.93313362 111.00857 -20.61504 0 159600 -20.615598 -20.615598 -1.3782816 -1.6723586 -0.94103461 -1.5214515 -20.615598 0 159700 -20.615635 -20.615635 1.3393831 0.028054976 2.2666564 1.723438 -20.615635 0 159800 -20.615637 -20.615637 0.05381789 -0.045681529 -0.10325161 0.31038681 -20.615637 0 159900 -20.615638 -20.615638 -0.049571635 -0.03714584 -0.077048329 -0.034520736 -20.615638 0 160000 -20.615638 -20.615638 -0.00011080732 0.00095566277 0.00034836165 -0.0016364464 -20.615638 0 160070 -20.615638 -20.615638 -0.00031959936 -0.00081147108 -0.00015375043 6.4234215e-06 -20.615638 0 Loop time of 0.838242 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 = -20.6150398422 -20.6156377711 -20.6156377711 Force two-norm initial, final = 0.146919 1.37081e-06 Force max component initial, final = 0.141839 1.03724e-06 Final line search alpha, max atom move = 1 1.03724e-06 Iterations, force evaluations = 507 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6934 | 0.6934 | 0.6934 | 0.0 | 82.72 Neigh | 0.023968 | 0.023968 | 0.023968 | 0.0 | 2.86 Comm | 0.030332 | 0.030332 | 0.030332 | 0.0 | 3.62 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.08 Other | | 0.08977 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54250 ave 54250 max 54250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54250 Ave neighs/atom = 467.672 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 : 160070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160070 -20.609275 -20.609275 26.887231 -7.4621964 0.92274272 87.201147 -20.609275 0 160100 -20.609625 -20.609625 -1.0131679 0.86606615 -0.74121511 -3.1643547 -20.609625 0 160200 -20.60965 -20.60965 0.029631384 0.057491615 0.028762397 0.0026401402 -20.60965 0 160300 -20.60965 -20.60965 0.0040822888 0.025669134 -0.016809375 0.0033871067 -20.60965 0 160400 -20.60965 -20.60965 0.0037274648 0.001015041 0.0064334331 0.0037339204 -20.60965 0 160436 -20.60965 -20.60965 3.9514882e-05 2.4736727e-05 3.2489558e-05 6.131836e-05 -20.60965 0 Loop time of 0.575408 on 1 procs for 366 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6092749228 -20.609650302 -20.609650302 Force two-norm initial, final = 0.115495 3.83769e-07 Force max component initial, final = 0.111459 9.6313e-08 Final line search alpha, max atom move = 0.5 4.81565e-08 Iterations, force evaluations = 366 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46888 | 0.46888 | 0.46888 | 0.0 | 81.49 Neigh | 0.026691 | 0.026691 | 0.026691 | 0.0 | 4.64 Comm | 0.020749 | 0.020749 | 0.020749 | 0.0 | 3.61 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.07 Other | | 0.05859 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54245 ave 54245 max 54245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54245 Ave neighs/atom = 467.629 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 : 160436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160436 -20.60501 -20.60501 19.941167 -5.7138691 0.79603426 64.741336 -20.60501 0 160500 -20.605212 -20.605212 2.7357453 -1.8080903 7.0620499 2.9532763 -20.605212 0 160600 -20.605219 -20.605219 -0.010244824 -0.0055352348 0.029835769 -0.055035007 -20.605219 0 160700 -20.605219 -20.605219 -0.012312137 -0.045795112 0.045227561 -0.036368861 -20.605219 0 160800 -20.605219 -20.605219 0.0025545211 0.002872192 0.0037942053 0.00099716621 -20.605219 0 160900 -20.605219 -20.605219 7.2260163e-05 6.2073742e-05 5.7701305e-05 9.7005441e-05 -20.605219 0 161000 -20.605219 -20.605219 -8.9382791e-07 -2.0335289e-06 -3.3515864e-06 2.7036316e-06 -20.605219 0 161089 -20.605219 -20.605219 -1.7048897e-09 -1.1936502e-09 -9.7039495e-10 -2.9506239e-09 -20.605219 0 Loop time of 1.05008 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 = -20.6050095077 -20.6052188102 -20.6052188102 Force two-norm initial, final = 0.0857437 6.34168e-12 Force max component initial, final = 0.0827745 3.77251e-12 Final line search alpha, max atom move = 1 3.77251e-12 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88224 | 0.88224 | 0.88224 | 0.0 | 84.02 Neigh | 0.01554 | 0.01554 | 0.01554 | 0.0 | 1.48 Comm | 0.037541 | 0.037541 | 0.037541 | 0.0 | 3.58 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.07 Other | | 0.1138 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54188 ave 54188 max 54188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54188 Ave neighs/atom = 467.138 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 : 161089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161089 -20.602192 -20.602192 12.746729 -4.4433025 0.51293382 42.170557 -20.602192 0 161100 -20.602266 -20.602266 -1.0794844 -1.524349 -1.4168899 -0.29721411 -20.602266 0 161200 -20.602284 -20.602284 0.04820379 0.067172181 0.062171149 0.015268039 -20.602284 0 161300 -20.602285 -20.602285 -0.021217748 -0.073640719 -0.0050357522 0.015023227 -20.602285 0 161400 -20.602285 -20.602285 -0.003477823 -0.0026628901 0.0014425124 -0.0092130913 -20.602285 0 161500 -20.602285 -20.602285 -0.014864759 -0.025737464 -0.012859526 -0.0059972872 -20.602285 0 161600 -20.602285 -20.602285 -0.0023556228 -0.0030963616 0.0024778646 -0.0064483713 -20.602285 0 161700 -20.602285 -20.602285 0.00012480649 0.00013350723 0.00033205932 -9.1147092e-05 -20.602285 0 161800 -20.602285 -20.602285 0.00012176294 0.00019511529 0.00031347682 -0.00014330328 -20.602285 0 161900 -20.602285 -20.602285 6.4723963e-06 1.1187094e-05 6.0696226e-06 2.160472e-06 -20.602285 0 161956 -20.602285 -20.602285 -5.1860063e-07 8.9034955e-07 -5.0873575e-07 -1.9374157e-06 -20.602285 0 Loop time of 1.39968 on 1 procs for 867 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6021920011 -20.6022845526 -20.6022845526 Force two-norm initial, final = 0.0559864 2.85068e-09 Force max component initial, final = 0.0539284 2.4776e-09 Final line search alpha, max atom move = 1 2.4776e-09 Iterations, force evaluations = 867 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1837 | 1.1837 | 1.1837 | 0.0 | 84.57 Neigh | 0.010928 | 0.010928 | 0.010928 | 0.0 | 0.78 Comm | 0.050082 | 0.050082 | 0.050082 | 0.0 | 3.58 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.07 Other | | 0.1538 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54140 ave 54140 max 54140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54140 Ave neighs/atom = 466.724 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 : 161956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161956 -20.600777 -20.600777 6.8414418 -1.1284432 0.063649775 21.589119 -20.600777 0 162000 -20.600802 -20.600802 -0.15908998 1.1352586 -1.4119864 -0.20054216 -20.600802 0 162100 -20.600803 -20.600803 -0.037343972 -0.037938723 -0.035885994 -0.0382072 -20.600803 0 162200 -20.600803 -20.600803 -0.022773482 -0.0059460981 -0.03555387 -0.026820478 -20.600803 0 162300 -20.600803 -20.600803 -0.0064755796 -0.0014873416 -0.01321319 -0.0047262076 -20.600803 0 162400 -20.600803 -20.600803 0.010433257 0.010919233 0.0063074901 0.014073048 -20.600803 0 162500 -20.600803 -20.600803 -0.0012696288 -0.0019676308 -0.0039742988 0.0021330431 -20.600803 0 162600 -20.600803 -20.600803 -0.00030371428 -6.4742164e-05 -0.00028413989 -0.00056226079 -20.600803 0 162700 -20.600803 -20.600803 3.0909854e-06 1.1039404e-05 -1.532033e-05 1.3553882e-05 -20.600803 0 162800 -20.600803 -20.600803 3.1001928e-07 1.9717575e-06 1.7098038e-06 -2.7515034e-06 -20.600803 0 162900 -20.600803 -20.600803 -1.3012256e-08 -3.7888149e-09 -5.347144e-09 -2.990081e-08 -20.600803 0 162907 -20.600803 -20.600803 2.3516017e-09 5.7593726e-09 1.7406772e-09 -4.4524459e-10 -20.600803 0 Loop time of 1.49439 on 1 procs for 951 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.600777321 -20.6008026445 -20.6008026445 Force two-norm initial, final = 0.028563 1.51851e-11 Force max component initial, final = 0.0276124 7.36678e-12 Final line search alpha, max atom move = 1 7.36678e-12 Iterations, force evaluations = 951 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2703 | 1.2703 | 1.2703 | 0.0 | 85.00 Neigh | 0.0044692 | 0.0044692 | 0.0044692 | 0.0 | 0.30 Comm | 0.053095 | 0.053095 | 0.053095 | 0.0 | 3.55 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.02 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.07 Other | | 0.1653 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54145 ave 54145 max 54145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54145 Ave neighs/atom = 466.767 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 : 162907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162907 -20.600751 -20.600751 0.37459369 0.1294082 0.092729102 0.90164375 -20.600751 0 163000 -20.600752 -20.600752 0.092030178 0.1497467 0.08559272 0.040751118 -20.600752 0 163100 -20.600753 -20.600753 -0.062174497 -0.078098269 -0.040777053 -0.067648169 -20.600753 0 163200 -20.600753 -20.600753 -0.0092301033 -0.0076735005 -0.013905829 -0.0061109806 -20.600753 0 163269 -20.600753 -20.600753 -0.00024180436 -0.00024473934 -0.00024132108 -0.00023935267 -20.600753 0 Loop time of 0.593787 on 1 procs for 362 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 = -20.6007509181 -20.6007525638 -20.6007525638 Force two-norm initial, final = 0.00218616 8.77964e-07 Force max component initial, final = 0.00115329 3.13045e-07 Final line search alpha, max atom move = 0.5 1.56523e-07 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50488 | 0.50488 | 0.50488 | 0.0 | 85.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021326 | 0.021326 | 0.021326 | 0.0 | 3.59 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.07 Other | | 0.06708 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54134 ave 54134 max 54134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54134 Ave neighs/atom = 466.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163269 -20.602106 -20.602106 -5.5871584 1.9342727 0.12109206 -18.81684 -20.602106 0 163300 -20.602124 -20.602124 -2.1442813 -4.4502972 -1.371733 -0.6108136 -20.602124 0 163400 -20.602127 -20.602127 -0.63522269 -0.23273621 -0.8396434 -0.83328846 -20.602127 0 163500 -20.602127 -20.602127 0.057505071 -0.04710857 0.26113775 -0.041513966 -20.602127 0 163600 -20.602127 -20.602127 0.11324069 0.022979838 0.1810483 0.13569392 -20.602127 0 163700 -20.602127 -20.602127 0.041125925 0.032934083 0.040885398 0.049558294 -20.602127 0 163800 -20.602127 -20.602127 0.00019959125 0.0003391185 0.00011112009 0.00014853516 -20.602127 0 163900 -20.602127 -20.602127 6.8001299e-06 -3.6806189e-05 3.9516911e-05 1.7689668e-05 -20.602127 0 163946 -20.602127 -20.602127 -7.141074e-06 -8.1162656e-06 -7.8359526e-06 -5.4710037e-06 -20.602127 0 Loop time of 1.06114 on 1 procs for 677 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 = -20.6021061906 -20.6021272316 -20.6021272316 Force two-norm initial, final = 0.0250313 1.60598e-08 Force max component initial, final = 0.0240686 1.03808e-08 Final line search alpha, max atom move = 1 1.03808e-08 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90424 | 0.90424 | 0.90424 | 0.0 | 85.21 Neigh | 0.0017807 | 0.0017807 | 0.0017807 | 0.0 | 0.17 Comm | 0.037743 | 0.037743 | 0.037743 | 0.0 | 3.56 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.08 Other | | 0.1164 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54151 ave 54151 max 54151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54151 Ave neighs/atom = 466.819 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 : 163946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163946 -20.604861 -20.604861 -11.963496 3.3883975 -0.50617863 -38.772707 -20.604861 0 164000 -20.604942 -20.604942 0.63807273 0.91012974 1.6104412 -0.60635275 -20.604942 0 164100 -20.604944 -20.604944 -0.090064351 -0.10231723 -0.086262073 -0.081613746 -20.604944 0 164200 -20.604944 -20.604944 -0.0019903007 0.0040001161 -0.032106746 0.022135728 -20.604944 0 164300 -20.604944 -20.604944 -0.00014009301 -0.00016400577 -0.00013933024 -0.00011694302 -20.604944 0 164315 -20.604944 -20.604944 -2.9547022e-06 -3.4068168e-06 -3.9332414e-06 -1.5240483e-06 -20.604944 0 Loop time of 0.613484 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 = linesearch alpha is zero Energy initial, next-to-last, final = -20.6048612637 -20.6049443593 -20.6049443593 Force two-norm initial, final = 0.0513563 3.4384e-07 Force max component initial, final = 0.0495908 7.33575e-08 Final line search alpha, max atom move = 0.5 3.66788e-08 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.509 | 0.509 | 0.509 | 0.0 | 82.97 Neigh | 0.015259 | 0.015259 | 0.015259 | 0.0 | 2.49 Comm | 0.022323 | 0.022323 | 0.022323 | 0.0 | 3.64 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.07 Other | | 0.06639 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54144 ave 54144 max 54144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54144 Ave neighs/atom = 466.759 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 : 164315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164315 -20.609061 -20.609061 -17.838942 4.8909544 -0.69357328 -57.714208 -20.609061 0 164400 -20.609247 -20.609247 0.19320965 0.12663456 0.060647294 0.39234709 -20.609247 0 164500 -20.609248 -20.609248 -0.24474235 -0.35692052 -0.26126886 -0.11603767 -20.609248 0 164600 -20.609248 -20.609248 0.0080154166 0.034523272 0.014801945 -0.025278967 -20.609248 0 164700 -20.609248 -20.609248 0.0047205111 0.0098340648 0.024691902 -0.020364434 -20.609248 0 164800 -20.609248 -20.609248 -0.00078338633 -0.001454353 -0.004709905 0.003814099 -20.609248 0 164900 -20.609248 -20.609248 6.0154063e-05 0.00010246372 0.00042404008 -0.00034604161 -20.609248 0 165000 -20.609248 -20.609248 -1.6161293e-06 -3.1810578e-06 -1.3829242e-05 1.2161912e-05 -20.609248 0 165100 -20.609248 -20.609248 -1.0960062e-10 -4.8110496e-09 4.6433154e-09 -1.6106766e-10 -20.609248 0 165200 -20.609248 -20.609248 1.8276629e-09 2.6606766e-09 1.530805e-09 1.2915071e-09 -20.609248 0 165228 -20.609248 -20.609248 -3.588856e-10 -6.5357655e-10 8.7976015e-10 -1.3028404e-09 -20.609248 0 Loop time of 1.50914 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6090612234 -20.6092480832 -20.6092480832 Force two-norm initial, final = 0.0764287 2.19629e-12 Force max component initial, final = 0.073807 1.66611e-12 Final line search alpha, max atom move = 1 1.66611e-12 Iterations, force evaluations = 913 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2724 | 1.2724 | 1.2724 | 0.0 | 84.32 Neigh | 0.013129 | 0.013129 | 0.013129 | 0.0 | 0.87 Comm | 0.054006 | 0.054006 | 0.054006 | 0.0 | 3.58 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Modify | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 0.07 Other | | 0.1682 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54213 ave 54213 max 54213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54213 Ave neighs/atom = 467.353 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 : 165228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165228 -20.614767 -20.614767 -23.974758 5.969426 -0.95793514 -76.935764 -20.614767 0 165300 -20.615092 -20.615092 -1.6169828 0.50974944 -1.0134261 -4.3472718 -20.615092 0 165400 -20.615102 -20.615102 -0.56439182 -0.61796973 -0.15413627 -0.92106947 -20.615102 0 165500 -20.615103 -20.615103 -0.002036292 -0.0056983551 0.0077769857 -0.0081875066 -20.615103 0 165592 -20.615103 -20.615103 0.00038404874 0.00042458707 0.00034403902 0.00038352012 -20.615103 0 Loop time of 0.600891 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 = linesearch alpha is zero Energy initial, next-to-last, final = -20.6147669392 -20.6151025598 -20.6151025598 Force two-norm initial, final = 0.101799 1.186e-06 Force max component initial, final = 0.0983678 5.427e-07 Final line search alpha, max atom move = 0.5 2.7135e-07 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48362 | 0.48362 | 0.48362 | 0.0 | 80.48 Neigh | 0.031922 | 0.031922 | 0.031922 | 0.0 | 5.31 Comm | 0.022018 | 0.022018 | 0.022018 | 0.0 | 3.66 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.07 Other | | 0.06287 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54220 ave 54220 max 54220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54220 Ave neighs/atom = 467.414 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 : 165592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165592 -20.622056 -20.622056 -29.938714 6.6273149 -1.1314169 -95.312039 -20.622056 0 165600 -20.622411 -20.622411 -4.0361462 -3.5597338 3.1233613 -11.672066 -20.622411 0 165700 -20.622583 -20.622583 0.33591645 0.4944171 -0.36283737 0.87616963 -20.622583 0 165800 -20.622584 -20.622584 0.21672805 0.24253104 0.30505317 0.10259993 -20.622584 0 165900 -20.622584 -20.622584 -0.00014479842 -0.0014211744 -0.00078597806 0.0017727572 -20.622584 0 166000 -20.622584 -20.622584 0.00049177603 0.00019330398 -9.8214546e-05 0.0013802387 -20.622584 0 166100 -20.622584 -20.622584 2.8664815e-05 5.828047e-05 5.408678e-05 -2.6372806e-05 -20.622584 0 166200 -20.622584 -20.622584 3.1290946e-06 3.0386442e-07 -2.6008212e-08 9.1094276e-06 -20.622584 0 166300 -20.622584 -20.622584 3.6691967e-08 -4.9343631e-09 5.6932968e-08 5.8077294e-08 -20.622584 0 166395 -20.622584 -20.622584 7.7463004e-09 1.2625534e-09 9.7424841e-09 1.2233864e-08 -20.622584 0 Loop time of 1.35139 on 1 procs for 803 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6220564074 -20.622583876 -20.622583876 Force two-norm initial, final = 0.126075 2.33839e-11 Force max component initial, final = 0.121829 1.56374e-11 Final line search alpha, max atom move = 1 1.56374e-11 Iterations, force evaluations = 803 1603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1171 | 1.1171 | 1.1171 | 0.0 | 82.66 Neigh | 0.036422 | 0.036422 | 0.036422 | 0.0 | 2.70 Comm | 0.048886 | 0.048886 | 0.048886 | 0.0 | 3.62 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.08 Other | | 0.1478 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54228 ave 54228 max 54228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54228 Ave neighs/atom = 467.483 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 : 166395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166395 -20.63101 -20.63101 -36.174795 6.6891949 -1.3355663 -113.87801 -20.63101 0 166400 -20.631498 -20.631498 -50.351191 -31.904281 -34.831349 -84.317942 -20.631498 0 166500 -20.63177 -20.63177 -0.44583875 -0.45373653 -0.55710542 -0.32667431 -20.63177 0 166600 -20.631775 -20.631775 0.20702123 0.3319656 0.095514111 0.19358397 -20.631775 0 166700 -20.631776 -20.631776 0.026710706 0.015435914 0.028790249 0.035905956 -20.631776 0 166800 -20.631776 -20.631776 0.00074170199 0.0077348226 -0.0054695204 -4.0196223e-05 -20.631776 0 166859 -20.631776 -20.631776 9.2037314e-05 0.00011083774 0.00017148221 -6.2080115e-06 -20.631776 0 Loop time of 0.783586 on 1 procs for 464 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6310099656 -20.6317755357 -20.6317755357 Force two-norm initial, final = 0.150527 2.66633e-07 Force max component initial, final = 0.14551 2.19033e-07 Final line search alpha, max atom move = 1 2.19033e-07 Iterations, force evaluations = 464 927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64057 | 0.64057 | 0.64057 | 0.0 | 81.75 Neigh | 0.028896 | 0.028896 | 0.028896 | 0.0 | 3.69 Comm | 0.028822 | 0.028822 | 0.028822 | 0.0 | 3.68 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.08 Other | | 0.08456 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54236 ave 54236 max 54236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54236 Ave neighs/atom = 467.552 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 : 166859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166859 -20.6417 -20.6417 -42.021432 6.2720255 -1.0884987 -131.24782 -20.6417 0 166900 -20.64266 -20.64266 -1.9092382 -7.4911566 -1.066271 2.8297131 -20.64266 0 167000 -20.642741 -20.642741 0.026967598 0.49657451 0.61183653 -1.0275082 -20.642741 0 167100 -20.642743 -20.642743 -0.15596607 0.011032065 0.20083882 -0.6797691 -20.642743 0 167200 -20.642743 -20.642743 -0.033605409 -0.10105842 -0.0156375 0.015879698 -20.642743 0 167300 -20.642743 -20.642743 -0.0013755371 -0.0013125212 -0.0016612803 -0.0011528096 -20.642743 0 167400 -20.642743 -20.642743 1.0996558e-05 1.4324112e-05 4.837189e-06 1.3828372e-05 -20.642743 0 167495 -20.642743 -20.642743 -1.1592002e-08 3.984506e-07 -5.4206638e-07 1.0883977e-07 -20.642743 0 Loop time of 1.0434 on 1 procs for 636 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.64170046 -20.6427426248 -20.6427426248 Force two-norm initial, final = 0.17343 9.3996e-10 Force max component initial, final = 0.167634 6.9205e-10 Final line search alpha, max atom move = 1 6.9205e-10 Iterations, force evaluations = 636 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84816 | 0.84816 | 0.84816 | 0.0 | 81.29 Neigh | 0.044191 | 0.044191 | 0.044191 | 0.0 | 4.24 Comm | 0.038164 | 0.038164 | 0.038164 | 0.0 | 3.66 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.07 Other | | 0.112 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54236 ave 54236 max 54236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54236 Ave neighs/atom = 467.552 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 : 167495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167495 -20.654167 -20.654167 -47.648996 4.6437586 -0.25480407 -147.33594 -20.654167 0 167500 -20.655026 -20.655026 -65.004572 -42.972791 -44.784811 -107.25611 -20.655026 0 167600 -20.655502 -20.655502 -0.026640222 -0.53454917 0.023442011 0.43118649 -20.655502 0 167700 -20.655509 -20.655509 -0.053403001 -0.039523052 -0.054528198 -0.066157754 -20.655509 0 167800 -20.655509 -20.655509 0.0072891921 0.00024463294 0.010650928 0.010972016 -20.655509 0 167897 -20.655509 -20.655509 0.00012602203 6.6243036e-05 0.00014715183 0.00016467123 -20.655509 0 Loop time of 0.660516 on 1 procs for 402 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6541670283 -20.6555090987 -20.6555090987 Force two-norm initial, final = 0.194618 4.10602e-07 Force max component initial, final = 0.188092 2.10227e-07 Final line search alpha, max atom move = 1 2.10227e-07 Iterations, force evaluations = 402 803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51884 | 0.51884 | 0.51884 | 0.0 | 78.55 Neigh | 0.050578 | 0.050578 | 0.050578 | 0.0 | 7.66 Comm | 0.024757 | 0.024757 | 0.024757 | 0.0 | 3.75 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.06 Other | | 0.06579 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54291 ave 54291 max 54291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54291 Ave neighs/atom = 468.026 Neighbor list builds = 43 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167897 -20.668328 -20.668328 -53.110627 1.6674407 0.49867012 -161.49799 -20.668328 0 167900 -20.668522 -20.668522 12.117117 -68.396854 -62.359757 167.10796 -20.668522 0 168000 -20.669963 -20.669963 0.56733925 0.81896268 0.85013752 0.032917549 -20.669963 0 168100 -20.669969 -20.669969 0.024667907 0.14779861 -0.051690317 -0.022104576 -20.669969 0 168200 -20.66997 -20.66997 0.087622059 -0.15135257 0.071911655 0.34230709 -20.66997 0 168300 -20.66997 -20.66997 0.00055672582 0.0026350381 0.0012054338 -0.0021702945 -20.66997 0 168400 -20.66997 -20.66997 0.0032367942 0.0027432075 0.00072604785 0.0062411272 -20.66997 0 168500 -20.66997 -20.66997 -0.00031773406 -0.00071842855 -0.00047775966 0.00024298604 -20.66997 0 168600 -20.66997 -20.66997 1.514637e-06 7.0429977e-06 2.1633724e-06 -4.6624591e-06 -20.66997 0 168615 -20.66997 -20.66997 -1.4975482e-08 -2.640834e-07 1.618352e-07 5.732176e-08 -20.66997 0 Loop time of 1.15682 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 = linesearch alpha is zero Energy initial, next-to-last, final = -20.6683275285 -20.6699703644 -20.6699703644 Force two-norm initial, final = 0.21326 6.26379e-09 Force max component initial, final = 0.206061 1.27844e-09 Final line search alpha, max atom move = 0.5 6.3922e-10 Iterations, force evaluations = 718 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94178 | 0.94178 | 0.94178 | 0.0 | 81.41 Neigh | 0.05087 | 0.05087 | 0.05087 | 0.0 | 4.40 Comm | 0.042475 | 0.042475 | 0.042475 | 0.0 | 3.67 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.07 Other | | 0.1207 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54335 ave 54335 max 54335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54335 Ave neighs/atom = 468.405 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168615 -20.683922 -20.683922 -56.685238 -2.5133719 2.205767 -169.74811 -20.683922 0 168700 -20.685756 -20.685756 1.8709501 5.6252041 -0.0017473685 -0.010606474 -20.685756 0 168800 -20.685791 -20.685791 1.2236226 1.5636768 -1.4112935 3.5184846 -20.685791 0 168900 -20.685792 -20.685792 0.18887228 0.66922082 0.14037129 -0.24297529 -20.685792 0 169000 -20.685792 -20.685792 -0.096875104 -0.011970612 -0.0082853856 -0.27036932 -20.685792 0 169100 -20.685792 -20.685792 0.0086476115 0.011266808 0.011822737 0.0028532895 -20.685792 0 169200 -20.685792 -20.685792 0.00019056601 0.00047621576 0.00081800193 -0.00072251965 -20.685792 0 169284 -20.685792 -20.685792 -6.7329189e-05 -0.00024156349 -0.00016691438 0.00020649031 -20.685792 0 Loop time of 1.12298 on 1 procs for 669 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6839218896 -20.6857921874 -20.6857921874 Force two-norm initial, final = 0.224354 4.62047e-07 Force max component initial, final = 0.216461 3.07817e-07 Final line search alpha, max atom move = 1 3.07817e-07 Iterations, force evaluations = 669 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90433 | 0.90433 | 0.90433 | 0.0 | 80.53 Neigh | 0.058735 | 0.058735 | 0.058735 | 0.0 | 5.23 Comm | 0.041463 | 0.041463 | 0.041463 | 0.0 | 3.69 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.07 Other | | 0.1175 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54745 ave 54745 max 54745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54745 Ave neighs/atom = 471.94 Neighbor list builds = 57 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 : 169284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169284 -20.700317 -20.700317 -58.177226 -8.4134441 5.0889757 -171.20721 -20.700317 0 169300 -20.701985 -20.701985 -5.7491633 -3.2097359 -7.3919836 -6.6457703 -20.701985 0 169400 -20.702259 -20.702259 0.25778271 1.1231699 0.46930164 -0.81912344 -20.702259 0 169500 -20.70226 -20.70226 -0.15875301 -0.15109526 -0.22641988 -0.098743897 -20.70226 0 169600 -20.70226 -20.70226 0.017160458 0.01280961 0.039730417 -0.0010586511 -20.70226 0 169700 -20.70226 -20.70226 0.041268123 0.010788003 0.12810546 -0.015089091 -20.70226 0 169800 -20.70226 -20.70226 0.0020484551 0.002357764 0.008324324 -0.0045367228 -20.70226 0 169900 -20.70226 -20.70226 0.0006356918 0.0012018027 0.00084094585 -0.00013567315 -20.70226 0 169990 -20.70226 -20.70226 -1.1993664e-08 -1.9887479e-07 5.2156453e-07 -3.5867073e-07 -20.70226 0 Loop time of 1.11878 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7003168568 -20.7022602101 -20.7022602101 Force two-norm initial, final = 0.226722 2.45388e-08 Force max component initial, final = 0.218189 6.10404e-09 Final line search alpha, max atom move = 0.5 3.05202e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92156 | 0.92156 | 0.92156 | 0.0 | 82.37 Neigh | 0.039007 | 0.039007 | 0.039007 | 0.0 | 3.49 Comm | 0.040669 | 0.040669 | 0.040669 | 0.0 | 3.64 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.07 Other | | 0.1166 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54459 ave 54459 max 54459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54459 Ave neighs/atom = 469.474 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 : 169990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169990 -20.716377 -20.716377 -56.120206 -15.950637 9.4535983 -161.86358 -20.716377 0 170000 -20.717766 -20.717766 8.6981267 25.808215 3.1901872 -2.9040223 -20.717766 0 170100 -20.718125 -20.718125 -0.020362453 0.41039034 -0.68683265 0.21535494 -20.718125 0 170200 -20.718127 -20.718127 0.020446168 -0.26586716 0.24045227 0.086753393 -20.718127 0 170300 -20.718127 -20.718127 -0.16258731 0.010083164 -0.31984674 -0.17799835 -20.718127 0 170375 -20.718128 -20.718128 -0.00057664423 -0.0053608814 0.0035435717 8.7376988e-05 -20.718128 0 Loop time of 0.674122 on 1 procs for 385 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 = -20.7163771531 -20.7181275108 -20.7181275108 Force two-norm initial, final = 0.215404 1.30879e-05 Force max component initial, final = 0.206158 6.82356e-06 Final line search alpha, max atom move = 1 6.82356e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52428 | 0.52428 | 0.52428 | 0.0 | 77.77 Neigh | 0.055278 | 0.055278 | 0.055278 | 0.0 | 8.20 Comm | 0.025259 | 0.025259 | 0.025259 | 0.0 | 3.75 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.07 Other | | 0.06875 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54502 ave 54502 max 54502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54502 Ave neighs/atom = 469.845 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 : 170375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170375 -20.730361 -20.730361 -48.257949 -24.562544 15.623587 -135.83489 -20.730361 0 170400 -20.731464 -20.731464 -3.0493512 1.423486 -5.4526946 -5.118845 -20.731464 0 170500 -20.731611 -20.731611 -0.17033385 0.039763819 -0.32200254 -0.22876284 -20.731611 0 170600 -20.731612 -20.731612 0.029024455 -0.11295707 0.18763257 0.012397866 -20.731612 0 170700 -20.731612 -20.731612 0.019308933 0.21163936 -0.2010516 0.047339031 -20.731612 0 170800 -20.731612 -20.731612 0.0051234781 0.0046598051 0.0063049778 0.0044056515 -20.731612 0 170900 -20.731612 -20.731612 9.1309067e-05 0.00016696901 -3.8419904e-05 0.0001453781 -20.731612 0 171000 -20.731612 -20.731612 -3.768672e-06 8.311577e-06 1.6487758e-05 -3.6105351e-05 -20.731612 0 171081 -20.731612 -20.731612 3.5092761e-09 2.0490703e-08 -5.0022802e-10 -9.4626469e-09 -20.731612 0 Loop time of 1.18478 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 = -20.7303610303 -20.7316118973 -20.7316118973 Force two-norm initial, final = 0.183633 9.65729e-10 Force max component initial, final = 0.172913 2.32471e-10 Final line search alpha, max atom move = 0.5 1.16236e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96358 | 0.96358 | 0.96358 | 0.0 | 81.33 Neigh | 0.052147 | 0.052147 | 0.052147 | 0.0 | 4.40 Comm | 0.043207 | 0.043207 | 0.043207 | 0.0 | 3.65 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.07 Other | | 0.1249 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54570 ave 54570 max 54570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54570 Ave neighs/atom = 470.431 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 : 171081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171081 -20.740233 -20.740233 -34.006162 -32.469366 24.164295 -93.713415 -20.740233 0 171100 -20.740743 -20.740743 -2.9483389 -3.6831467 -2.8731686 -2.2887014 -20.740743 0 171200 -20.740824 -20.740824 -1.2565304 -0.40957501 -2.0675501 -1.292466 -20.740824 0 171300 -20.740825 -20.740825 -0.032645221 -0.18161338 -0.042920933 0.12659865 -20.740825 0 171400 -20.740826 -20.740826 -0.043107796 0.021785288 0.13468847 -0.28579715 -20.740826 0 171500 -20.740826 -20.740826 -0.044820567 -0.057183171 -0.046643699 -0.030634832 -20.740826 0 171600 -20.740826 -20.740826 -0.023578936 -0.069760277 -0.085536575 0.084560045 -20.740826 0 171700 -20.740826 -20.740826 0.0070420111 0.0021357435 0.00025023894 0.018740051 -20.740826 0 171800 -20.740826 -20.740826 -0.0011878734 -0.001284629 -0.00084817264 -0.0014308187 -20.740826 0 171900 -20.740826 -20.740826 -3.7488768e-06 2.6114591e-05 -5.4066255e-05 1.6705033e-05 -20.740826 0 172000 -20.740826 -20.740826 1.5381758e-05 2.0229164e-05 1.723455e-05 8.6815585e-06 -20.740826 0 172100 -20.740826 -20.740826 -8.5689007e-07 8.7841113e-07 2.8898292e-06 -6.3389106e-06 -20.740826 0 172200 -20.740826 -20.740826 -6.9117587e-10 9.0280544e-10 -7.7395698e-10 -2.2023761e-09 -20.740826 0 172247 -20.740826 -20.740826 1.3121763e-09 1.3308731e-09 1.477856e-09 1.1277999e-09 -20.740826 0 Loop time of 1.88342 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 = -20.7402329505 -20.7408256187 -20.7408256187 Force two-norm initial, final = 0.134437 3.89516e-12 Force max component initial, final = 0.11924 1.87957e-12 Final line search alpha, max atom move = 1 1.87957e-12 Iterations, force evaluations = 1166 2329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5786 | 1.5786 | 1.5786 | 0.0 | 83.81 Neigh | 0.032257 | 0.032257 | 0.032257 | 0.0 | 1.71 Comm | 0.067854 | 0.067854 | 0.067854 | 0.0 | 3.60 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.02 Modify | 0.0013211 | 0.0013211 | 0.0013211 | 0.0 | 0.07 Other | | 0.2031 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54574 ave 54574 max 54574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54574 Ave neighs/atom = 470.466 Neighbor list builds = 29 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 : 172247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172247 -20.744464 -20.744464 -14.567217 -37.690454 32.393147 -38.404344 -20.744464 0 172300 -20.744582 -20.744582 -1.0449497 -1.6129903 -0.62942784 -0.89243096 -20.744582 0 172400 -20.744584 -20.744584 -0.12786379 0.27301497 -0.32729484 -0.32931149 -20.744584 0 172500 -20.744584 -20.744584 0.57257977 0.59317188 0.64235073 0.48221672 -20.744584 0 172600 -20.744585 -20.744585 0.056545084 0.8936251 -0.10598219 -0.61800766 -20.744585 0 172700 -20.744585 -20.744585 0.0015094507 0.0019101445 0.0043082802 -0.0016900727 -20.744585 0 172800 -20.744585 -20.744585 4.3504649e-06 4.0642064e-05 -1.3704275e-05 -1.3886394e-05 -20.744585 0 172900 -20.744585 -20.744585 2.8932935e-07 1.8606603e-07 3.4276995e-07 3.3915206e-07 -20.744585 0 172952 -20.744585 -20.744585 -1.2340422e-08 -2.3129341e-08 -2.1625334e-08 7.7334104e-09 -20.744585 0 Loop time of 1.10766 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 = -20.7444639014 -20.7445847576 -20.7445847576 Force two-norm initial, final = 0.0813683 4.75731e-11 Force max component initial, final = 0.0488511 2.94228e-11 Final line search alpha, max atom move = 1 2.94228e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94478 | 0.94478 | 0.94478 | 0.0 | 85.29 Neigh | 0.0020919 | 0.0020919 | 0.0020919 | 0.0 | 0.19 Comm | 0.039047 | 0.039047 | 0.039047 | 0.0 | 3.53 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.07 Other | | 0.1208 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54574 ave 54574 max 54574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54574 Ave neighs/atom = 470.466 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 : 172952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172952 -20.743066 -20.743066 5.3716279 -39.053308 38.503261 16.664931 -20.743066 0 173000 -20.743106 -20.743106 -0.91385875 -2.7818952 -0.63498937 0.67530828 -20.743106 0 173100 -20.743107 -20.743107 -0.32125126 -0.91782467 -0.094639492 0.04871039 -20.743107 0 173200 -20.743107 -20.743107 0.0065651478 0.06607378 0.014892457 -0.061270794 -20.743107 0 173300 -20.743107 -20.743107 -0.005667319 -0.0062780769 -0.019784465 0.0090605844 -20.743107 0 173400 -20.743107 -20.743107 -0.0018860829 -0.0030102474 -0.0013809137 -0.0012670877 -20.743107 0 173500 -20.743107 -20.743107 0.0026653702 0.0020057236 0.0030971908 0.0028931962 -20.743107 0 173600 -20.743107 -20.743107 0.0017311705 0.0032704216 0.0021723885 -0.00024929846 -20.743107 0 173658 -20.743107 -20.743107 -1.4494931e-06 1.2564827e-05 -1.4053438e-05 -2.8598691e-06 -20.743107 0 Loop time of 1.14266 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.743066416 -20.7431073713 -20.7431073713 Force two-norm initial, final = 0.0733677 2.80456e-07 Force max component initial, final = 0.0496706 9.05833e-08 Final line search alpha, max atom move = 0.5 4.52916e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9712 | 0.9712 | 0.9712 | 0.0 | 84.99 Neigh | 0.0036578 | 0.0036578 | 0.0036578 | 0.0 | 0.32 Comm | 0.040479 | 0.040479 | 0.040479 | 0.0 | 3.54 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.07 Other | | 0.1263 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54407 ave 54407 max 54407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54407 Ave neighs/atom = 469.026 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 : 173658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173658 -20.736542 -20.736542 25.996754 5.2257217 2.7557663 70.008773 -20.736542 0 173700 -20.736816 -20.736816 -1.5284537 0.27858163 -2.4235541 -2.4403886 -20.736816 0 173800 -20.736828 -20.736828 0.098155537 0.10897861 0.07600006 0.10948794 -20.736828 0 173900 -20.736828 -20.736828 -0.0051263904 0.040923588 -0.0046023013 -0.051700458 -20.736828 0 174000 -20.736828 -20.736828 -0.0029783664 -0.0071669373 -0.007751935 0.0059837732 -20.736828 0 174100 -20.736828 -20.736828 -0.00036275678 -0.0001142332 -0.0005638463 -0.00041019084 -20.736828 0 174200 -20.736828 -20.736828 -9.7235187e-05 -1.8022123e-05 -7.4206424e-05 -0.00019947702 -20.736828 0 174300 -20.736828 -20.736828 -0.00015609416 -0.00011411702 -0.00015934376 -0.00019482169 -20.736828 0 174320 -20.736828 -20.736828 8.172171e-06 4.6184463e-06 1.0030889e-05 9.8671775e-06 -20.736828 0 Loop time of 1.07975 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7365423577 -20.7368283506 -20.7368283506 Force two-norm initial, final = 0.0930611 2.74292e-08 Force max component initial, final = 0.0890455 1.27615e-08 Final line search alpha, max atom move = 1 1.27615e-08 Iterations, force evaluations = 662 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89867 | 0.89867 | 0.89867 | 0.0 | 83.23 Neigh | 0.024877 | 0.024877 | 0.024877 | 0.0 | 2.30 Comm | 0.038948 | 0.038948 | 0.038948 | 0.0 | 3.61 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.07 Other | | 0.1163 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54407 ave 54407 max 54407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54407 Ave neighs/atom = 469.026 Neighbor list builds = 21 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 : 174320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174320 -20.730139 -20.730139 26.03203 -32.385114 37.239446 73.24176 -20.730139 0 174400 -20.730456 -20.730456 -0.40092936 -0.74868178 -0.10259378 -0.35151252 -20.730456 0 174500 -20.730457 -20.730457 0.0063760468 -0.039057302 0.023077534 0.035107908 -20.730457 0 174600 -20.730457 -20.730457 0.061967534 0.10781555 0.10916119 -0.031074137 -20.730457 0 174700 -20.730457 -20.730457 0.011848795 -0.0068192312 0.029773016 0.0125926 -20.730457 0 174800 -20.730457 -20.730457 0.0018577844 -0.0026983729 0.0023380674 0.0059336588 -20.730457 0 174900 -20.730457 -20.730457 9.106878e-05 0.0026544621 8.2734627e-05 -0.0024639904 -20.730457 0 175000 -20.730457 -20.730457 -0.00062605088 -0.0023185376 -0.00083379707 0.001274182 -20.730457 0 175100 -20.730457 -20.730457 -0.00038691995 -0.00043488796 -0.00033410709 -0.00039176479 -20.730457 0 175200 -20.730457 -20.730457 -4.8123418e-05 -1.1017971e-05 -4.8288771e-05 -8.5063513e-05 -20.730457 0 175202 -20.730457 -20.730457 1.7197783e-06 -8.4597833e-06 7.7496589e-07 1.2844152e-05 -20.730457 0 Loop time of 1.43097 on 1 procs for 882 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 = -20.7301385976 -20.7304572741 -20.7304572741 Force two-norm initial, final = 0.115578 3.14978e-08 Force max component initial, final = 0.0931763 1.6339e-08 Final line search alpha, max atom move = 1 1.6339e-08 Iterations, force evaluations = 882 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2009 | 1.2009 | 1.2009 | 0.0 | 83.92 Neigh | 0.021102 | 0.021102 | 0.021102 | 0.0 | 1.47 Comm | 0.051286 | 0.051286 | 0.051286 | 0.0 | 3.58 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.07 Other | | 0.1564 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54361 ave 54361 max 54361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54361 Ave neighs/atom = 468.629 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 : 175202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175202 -20.722034 -20.722034 32.864917 -28.745148 35.158719 92.181181 -20.722034 0 175300 -20.72251 -20.72251 -0.028889973 -0.28228388 0.9890244 -0.79341044 -20.72251 0 175400 -20.722514 -20.722514 -0.1411498 -1.78774 2.2531445 -0.88885386 -20.722514 0 175500 -20.722515 -20.722515 0.036310055 0.031212943 0.018588419 0.059128802 -20.722515 0 175600 -20.722515 -20.722515 -6.5782809e-05 0.0042962789 0.0043919056 -0.0088855329 -20.722515 0 175700 -20.722515 -20.722515 -0.00038155815 0.0041773252 -0.0035196808 -0.0018023189 -20.722515 0 175800 -20.722515 -20.722515 0.0001021802 0.00028289366 -2.1149936e-05 4.4796872e-05 -20.722515 0 175900 -20.722515 -20.722515 2.6399923e-05 2.5389836e-05 2.6562472e-05 2.7247462e-05 -20.722515 0 176000 -20.722515 -20.722515 -1.2304883e-06 -1.4291502e-06 -8.189099e-07 -1.4434049e-06 -20.722515 0 176037 -20.722515 -20.722515 -2.608858e-10 3.0059832e-08 -7.5296789e-09 -2.3312811e-08 -20.722515 0 Loop time of 1.29469 on 1 procs for 835 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7220338683 -20.7225146364 -20.7225146364 Force two-norm initial, final = 0.135064 8.49441e-11 Force max component initial, final = 0.117295 3.82659e-11 Final line search alpha, max atom move = 1 3.82659e-11 Iterations, force evaluations = 835 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.088 | 1.088 | 1.088 | 0.0 | 84.04 Neigh | 0.019961 | 0.019961 | 0.019961 | 0.0 | 1.54 Comm | 0.046645 | 0.046645 | 0.046645 | 0.0 | 3.60 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.07 Other | | 0.1389 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54301 ave 54301 max 54301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54301 Ave neighs/atom = 468.112 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 : 176037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176037 -20.713915 -20.713915 34.260634 -24.091373 31.18569 95.687584 -20.713915 0 176100 -20.714403 -20.714403 1.6311352 2.5496769 0.98263481 1.3610939 -20.714403 0 176200 -20.714415 -20.714415 0.19766905 0.67655683 0.16384238 -0.24739206 -20.714415 0 176300 -20.714415 -20.714415 0.0020838426 -0.010466673 0.0050396791 0.011678522 -20.714415 0 176400 -20.714415 -20.714415 9.8312793e-06 -2.3382726e-06 1.7004926e-05 1.4827185e-05 -20.714415 0 176500 -20.714415 -20.714415 -3.4831707e-05 4.9241284e-05 4.8562913e-05 -0.00020229932 -20.714415 0 176516 -20.714415 -20.714415 1.9786676e-06 -1.3337395e-05 9.6725839e-06 9.6008141e-06 -20.714415 0 Loop time of 0.790492 on 1 procs for 479 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7139145543 -20.7144152851 -20.7144152851 Force two-norm initial, final = 0.136191 3.38162e-08 Force max component initial, final = 0.121788 1.69823e-08 Final line search alpha, max atom move = 1 1.69823e-08 Iterations, force evaluations = 479 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64814 | 0.64814 | 0.64814 | 0.0 | 81.99 Neigh | 0.028964 | 0.028964 | 0.028964 | 0.0 | 3.66 Comm | 0.028725 | 0.028725 | 0.028725 | 0.0 | 3.63 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.07 Other | | 0.08395 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54293 ave 54293 max 54293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54293 Ave neighs/atom = 468.043 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 : 176516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176516 -20.706665 -20.706665 31.246282 -19.470911 25.911648 87.29811 -20.706665 0 176600 -20.707066 -20.707066 -0.024661459 1.2395931 -2.2896227 0.97604518 -20.707066 0 176700 -20.707074 -20.707074 -0.63118841 -0.18832571 -1.5528722 -0.15236733 -20.707074 0 176800 -20.707077 -20.707077 -0.33126439 -2.6721879 1.1943099 0.4840849 -20.707077 0 176900 -20.707079 -20.707079 -0.0027834985 0.0087401884 -0.003030208 -0.014060476 -20.707079 0 177000 -20.707079 -20.707079 -0.0014102535 -0.0022073171 -0.0064867627 0.0044633193 -20.707079 0 177100 -20.707079 -20.707079 -7.6156835e-07 -1.4479247e-06 1.0141373e-06 -1.8509176e-06 -20.707079 0 177200 -20.707079 -20.707079 -2.6503345e-08 -1.6682134e-07 7.2492344e-08 1.4818966e-08 -20.707079 0 177228 -20.707079 -20.707079 2.0163698e-09 1.7236737e-09 1.9751477e-09 2.3502881e-09 -20.707079 0 Loop time of 1.14213 on 1 procs for 712 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 = -20.7066652769 -20.7070787526 -20.7070787526 Force two-norm initial, final = 0.12263 2.28132e-11 Force max component initial, final = 0.111141 4.11574e-12 Final line search alpha, max atom move = 0.5 2.05787e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95994 | 0.95994 | 0.95994 | 0.0 | 84.05 Neigh | 0.01605 | 0.01605 | 0.01605 | 0.0 | 1.41 Comm | 0.041004 | 0.041004 | 0.041004 | 0.0 | 3.59 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.07 Other | | 0.1241 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54292 ave 54292 max 54292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54292 Ave neighs/atom = 468.034 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 : 177228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177228 -20.700761 -20.700761 25.548094 -14.786287 20.069208 71.36136 -20.700761 0 177300 -20.701038 -20.701038 -0.68916066 1.1327206 -2.3657796 -0.83442304 -20.701038 0 177400 -20.701042 -20.701042 -0.055298499 0.11075949 -0.041849645 -0.23480534 -20.701042 0 177500 -20.701042 -20.701042 0.046802255 0.078062611 0.0054706546 0.056873499 -20.701042 0 177600 -20.701042 -20.701042 -0.009746866 0.01216272 -0.029532082 -0.011871236 -20.701042 0 177700 -20.701042 -20.701042 1.0280911e-06 -3.8113542e-06 9.8577558e-06 -2.9621282e-06 -20.701042 0 177800 -20.701042 -20.701042 -1.3147125e-08 2.9658082e-08 -5.5087389e-08 -1.4012067e-08 -20.701042 0 177900 -20.701042 -20.701042 -2.7505068e-08 -7.3325205e-08 8.0749401e-08 -8.9939399e-08 -20.701042 0 178000 -20.701042 -20.701042 -2.1432732e-08 3.6126981e-08 -9.2732463e-08 -7.6927136e-09 -20.701042 0 178057 -20.701042 -20.701042 -1.2534611e-08 -2.6111181e-08 -1.889418e-08 7.4015293e-09 -20.701042 0 Loop time of 1.32512 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 = -20.7007611583 -20.7010419285 -20.7010419285 Force two-norm initial, final = 0.0996315 4.31172e-11 Force max component initial, final = 0.0908745 3.32602e-11 Final line search alpha, max atom move = 1 3.32602e-11 Iterations, force evaluations = 829 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1175 | 1.1175 | 1.1175 | 0.0 | 84.33 Neigh | 0.015339 | 0.015339 | 0.015339 | 0.0 | 1.16 Comm | 0.047369 | 0.047369 | 0.047369 | 0.0 | 3.57 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.07 Other | | 0.1438 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54304 ave 54304 max 54304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54304 Ave neighs/atom = 468.138 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 : 178057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178057 -20.696438 -20.696438 18.650961 -10.536152 14.00939 52.479646 -20.696438 0 178100 -20.696584 -20.696584 0.92272142 0.43061048 1.4449647 0.89258912 -20.696584 0 178200 -20.696592 -20.696592 0.40054751 0.44330462 0.55677829 0.20155961 -20.696592 0 178300 -20.696592 -20.696592 0.090908049 0.2247022 0.14463087 -0.096608927 -20.696592 0 178400 -20.696592 -20.696592 0.033149072 0.18667963 0.074471524 -0.16170393 -20.696592 0 178500 -20.696592 -20.696592 0.00012606561 -0.00096456464 -0.00058801348 0.0019307749 -20.696592 0 178591 -20.696592 -20.696592 -4.9493952e-07 -7.6048326e-05 3.895495e-05 3.5608558e-05 -20.696592 0 Loop time of 0.906708 on 1 procs for 534 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6964380649 -20.6965923716 -20.6965923716 Force two-norm initial, final = 0.0729592 1.62918e-07 Force max component initial, final = 0.0668441 9.68834e-08 Final line search alpha, max atom move = 1 9.68834e-08 Iterations, force evaluations = 534 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75183 | 0.75183 | 0.75183 | 0.0 | 82.92 Neigh | 0.022071 | 0.022071 | 0.022071 | 0.0 | 2.43 Comm | 0.033029 | 0.033029 | 0.033029 | 0.0 | 3.64 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.07 Other | | 0.09902 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54314 ave 54314 max 54314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54314 Ave neighs/atom = 468.224 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 : 178591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178591 -20.693818 -20.693818 11.04138 -6.5973488 8.0192638 31.702224 -20.693818 0 178600 -20.69386 -20.69386 -0.77997778 17.988318 -10.545929 -9.7823218 -20.69386 0 178700 -20.693875 -20.693875 0.49803396 0.35811728 -0.47775874 1.6137433 -20.693875 0 178800 -20.693876 -20.693876 -0.11940849 0.24570812 -0.26234716 -0.34158644 -20.693876 0 178900 -20.693876 -20.693876 -0.16184976 -0.31307734 -0.087737202 -0.084734726 -20.693876 0 179000 -20.693877 -20.693877 0.00023856263 0.0088460166 -0.0037880933 -0.0043422355 -20.693877 0 179100 -20.693877 -20.693877 -0.0080738673 0.0029217669 -0.013520408 -0.01362296 -20.693877 0 179200 -20.693877 -20.693877 0.0005548598 0.0012204469 -0.00069348085 0.0011376133 -20.693877 0 179300 -20.693877 -20.693877 0.0001010168 2.2749265e-05 3.7681438e-05 0.00024261969 -20.693877 0 179400 -20.693877 -20.693877 1.0553045e-05 2.6641665e-05 -2.0457344e-05 2.5474813e-05 -20.693877 0 179500 -20.693877 -20.693877 1.7774112e-05 0.00012640294 -4.2188352e-05 -3.0892255e-05 -20.693877 0 179600 -20.693877 -20.693877 3.4055945e-06 2.0159146e-05 -1.9580168e-06 -7.984346e-06 -20.693877 0 179700 -20.693877 -20.693877 -4.5805426e-07 -3.3710306e-07 -5.6231837e-07 -4.7474135e-07 -20.693877 0 179800 -20.693877 -20.693877 4.5020774e-09 1.3858911e-08 3.5710707e-09 -3.9237499e-09 -20.693877 0 179815 -20.693877 -20.693877 2.3079097e-11 -6.0959785e-10 9.9251239e-10 -3.1367725e-10 -20.693877 0 Loop time of 1.88583 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 = -20.6938178761 -20.6938766119 -20.6938766119 Force two-norm initial, final = 0.0440444 2.64409e-12 Force max component initial, final = 0.0403861 1.26449e-12 Final line search alpha, max atom move = 1 1.26449e-12 Iterations, force evaluations = 1224 2445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6068 | 1.6068 | 1.6068 | 0.0 | 85.20 Neigh | 0.0062127 | 0.0062127 | 0.0062127 | 0.0 | 0.33 Comm | 0.066652 | 0.066652 | 0.066652 | 0.0 | 3.53 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.02 Modify | 0.0013962 | 0.0013962 | 0.0013962 | 0.0 | 0.07 Other | | 0.2045 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54264 ave 54264 max 54264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54264 Ave neighs/atom = 467.793 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 : 179815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179815 -20.692942 -20.692942 3.6764458 -2.2981847 2.6591132 10.668409 -20.692942 0 179900 -20.69295 -20.69295 0.018080858 -0.097330683 0.29685511 -0.14528186 -20.69295 0 180000 -20.69295 -20.69295 -0.0058936203 -0.00094528869 -0.0062524333 -0.010483139 -20.69295 0 180098 -20.69295 -20.69295 5.1203782e-05 0.00066735631 0.001816149 -0.002329894 -20.69295 0 Loop time of 0.451121 on 1 procs for 283 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6929416229 -20.6929503155 -20.6929503155 Force two-norm initial, final = 0.0149796 3.93111e-06 Force max component initial, final = 0.013592 2.96838e-06 Final line search alpha, max atom move = 1 2.96838e-06 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38209 | 0.38209 | 0.38209 | 0.0 | 84.70 Neigh | 0.0035143 | 0.0035143 | 0.0035143 | 0.0 | 0.78 Comm | 0.016103 | 0.016103 | 0.016103 | 0.0 | 3.57 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.08 Other | | 0.04903 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54290 ave 54290 max 54290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54290 Ave neighs/atom = 468.017 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180098 -20.693823 -20.693823 -3.7386506 1.6524027 -2.6499231 -10.218432 -20.693823 0 180100 -20.693823 -20.693823 -1.5187007 -2.7089392 -1.9545648 0.10740201 -20.693823 0 180200 -20.69383 -20.69383 0.004565902 -0.04567494 0.50648139 -0.44710874 -20.69383 0 180300 -20.69383 -20.69383 0.074724503 0.053979341 -0.042455442 0.21264961 -20.69383 0 180400 -20.69383 -20.69383 -0.11486791 -0.10386663 -0.054335604 -0.18640148 -20.69383 0 180500 -20.69383 -20.69383 0.01730988 0.035890894 0.024744382 -0.0087056364 -20.69383 0 180600 -20.69383 -20.69383 0.042147961 0.02969183 0.043296461 0.053455592 -20.69383 0 180700 -20.69383 -20.69383 0.0021542186 -0.0073546159 0.00051940616 0.013297866 -20.69383 0 180800 -20.69383 -20.69383 0.0045962334 0.0064779479 0.0046357122 0.0026750402 -20.69383 0 180900 -20.69383 -20.69383 -5.0738294e-05 -0.00048007056 0.00034719816 -1.9342479e-05 -20.69383 0 181000 -20.69383 -20.69383 1.3499132e-05 6.2044132e-05 -3.2399178e-05 1.0852444e-05 -20.69383 0 181100 -20.69383 -20.69383 -1.7112047e-06 -5.1917808e-06 8.0345231e-07 -7.4528558e-07 -20.69383 0 181150 -20.69383 -20.69383 4.2684579e-08 -3.3352703e-08 3.9253184e-08 1.2215326e-07 -20.69383 0 Loop time of 1.68462 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 = -20.6938228611 -20.6938304043 -20.6938304043 Force two-norm initial, final = 0.0141931 2.15747e-10 Force max component initial, final = 0.0130192 1.55635e-10 Final line search alpha, max atom move = 1 1.55635e-10 Iterations, force evaluations = 1052 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4356 | 1.4356 | 1.4356 | 0.0 | 85.22 Neigh | 0.0022292 | 0.0022292 | 0.0022292 | 0.0 | 0.13 Comm | 0.059759 | 0.059759 | 0.059759 | 0.0 | 3.55 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0011985 | 0.0011985 | 0.0011985 | 0.0 | 0.07 Other | | 0.1856 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54267 ave 54267 max 54267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54267 Ave neighs/atom = 467.819 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 : 181150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181150 -20.69645 -20.69645 -10.10534 6.6151015 -7.2584216 -29.6727 -20.69645 0 181200 -20.696502 -20.696502 -0.36970248 -0.3570035 -0.62078989 -0.13131404 -20.696502 0 181300 -20.696504 -20.696504 0.021849145 0.063280525 0.001712227 0.00055468193 -20.696504 0 181400 -20.696504 -20.696504 -0.017219387 -0.12412983 -0.021874746 0.094346413 -20.696504 0 181500 -20.696504 -20.696504 -0.0055969798 -0.0080527699 -0.00088644404 -0.0078517254 -20.696504 0 181600 -20.696504 -20.696504 -0.00081064041 -0.0029083255 0.00040567007 7.0734213e-05 -20.696504 0 181688 -20.696504 -20.696504 7.934938e-07 6.287279e-06 -2.0132313e-05 1.6225516e-05 -20.696504 0 Loop time of 0.856598 on 1 procs for 538 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6964501484 -20.6965036014 -20.6965036014 Force two-norm initial, final = 0.0412364 4.13344e-08 Force max component initial, final = 0.0378044 2.56474e-08 Final line search alpha, max atom move = 1 2.56474e-08 Iterations, force evaluations = 538 1075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72523 | 0.72523 | 0.72523 | 0.0 | 84.66 Neigh | 0.0061681 | 0.0061681 | 0.0061681 | 0.0 | 0.72 Comm | 0.030887 | 0.030887 | 0.030887 | 0.0 | 3.61 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.07 Other | | 0.09354 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54271 ave 54271 max 54271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54271 Ave neighs/atom = 467.853 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 : 181688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181688 -20.700775 -20.700775 -17.134196 9.9981495 -12.864612 -48.536126 -20.700775 0 181700 -20.70089 -20.70089 0.58001552 0.94622736 0.8781488 -0.084329612 -20.70089 0 181800 -20.700913 -20.700913 0.54604695 -0.66815723 -0.35523431 2.6615324 -20.700913 0 181900 -20.700916 -20.700916 0.078480761 0.040363924 -0.67321503 0.86829339 -20.700916 0 182000 -20.700916 -20.700916 0.28445185 0.35146059 0.17516536 0.32672959 -20.700916 0 182100 -20.700917 -20.700917 0.015270457 0.063036963 -0.01791732 0.00069172725 -20.700917 0 182200 -20.700917 -20.700917 0.0040967544 -0.0007864342 -0.0047231425 0.01779984 -20.700917 0 182300 -20.700917 -20.700917 0.00034583547 0.00034744462 0.0017430766 -0.0010530148 -20.700917 0 182348 -20.700917 -20.700917 0.00010125652 -0.00028836851 0.00022031246 0.0003718256 -20.700917 0 Loop time of 1.07172 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7007746315 -20.70091656 -20.70091656 Force two-norm initial, final = 0.0674824 6.79244e-07 Force max component initial, final = 0.0618316 4.73688e-07 Final line search alpha, max atom move = 1 4.73688e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89749 | 0.89749 | 0.89749 | 0.0 | 83.74 Neigh | 0.019287 | 0.019287 | 0.019287 | 0.0 | 1.80 Comm | 0.038331 | 0.038331 | 0.038331 | 0.0 | 3.58 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.07 Other | | 0.1156 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54279 ave 54279 max 54279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54279 Ave neighs/atom = 467.922 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 : 182348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182348 -20.706665 -20.706665 -23.256958 13.442337 -17.928615 -65.284596 -20.706665 0 182400 -20.706916 -20.706916 0.46565873 -3.1332419 1.0690689 3.4611492 -20.706916 0 182500 -20.706924 -20.706924 0.013796738 0.073926421 -0.11460627 0.082070061 -20.706924 0 182600 -20.706924 -20.706924 0.051996845 0.19667478 0.067042148 -0.1077264 -20.706924 0 182700 -20.706924 -20.706924 0.0083746875 0.03250105 -0.018161422 0.010784434 -20.706924 0 182800 -20.706924 -20.706924 -0.0086884602 -0.0060030841 -0.011469628 -0.0085926687 -20.706924 0 182900 -20.706924 -20.706924 -0.0002315006 -0.00057493641 -0.0003531897 0.00023362432 -20.706924 0 183000 -20.706924 -20.706924 9.6056465e-07 -1.0989978e-05 1.2495681e-06 1.2622104e-05 -20.706924 0 183038 -20.706924 -20.706924 2.460569e-05 2.315211e-05 -1.9261287e-07 5.0857573e-05 -20.706924 0 Loop time of 1.13439 on 1 procs for 690 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7066649459 -20.7069241495 -20.7069241495 Force two-norm initial, final = 0.0909397 7.6576e-08 Force max component initial, final = 0.0831549 6.47805e-08 Final line search alpha, max atom move = 1 6.47805e-08 Iterations, force evaluations = 690 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94336 | 0.94336 | 0.94336 | 0.0 | 83.16 Neigh | 0.027292 | 0.027292 | 0.027292 | 0.0 | 2.41 Comm | 0.040818 | 0.040818 | 0.040818 | 0.0 | 3.60 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.07 Other | | 0.1219 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54274 ave 54274 max 54274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54274 Ave neighs/atom = 467.879 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 : 183038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183038 -20.713868 -20.713868 -28.000714 17.338966 -22.755468 -78.58564 -20.713868 0 183100 -20.71424 -20.71424 0.13822256 0.48168624 -0.69712895 0.6301104 -20.71424 0 183200 -20.714246 -20.714246 -0.24180648 -0.41714729 -0.66637929 0.35810713 -20.714246 0 183300 -20.714247 -20.714247 -0.21904395 -0.21521955 0.40631683 -0.84822914 -20.714247 0 183400 -20.714248 -20.714248 -0.13030612 0.35229523 -0.080953668 -0.66225994 -20.714248 0 183500 -20.714248 -20.714248 0.0053872458 -0.0055705666 0.021001771 0.00073053265 -20.714248 0 183600 -20.714248 -20.714248 -0.019345798 0.010641654 -0.0019574829 -0.066721565 -20.714248 0 183700 -20.714248 -20.714248 0.00020996807 0.0006705427 -0.00046049659 0.00041985809 -20.714248 0 183800 -20.714248 -20.714248 -1.1867069e-06 -9.6280683e-07 1.8626792e-06 -4.4599931e-06 -20.714248 0 183900 -20.714248 -20.714248 1.2928748e-07 1.9811679e-07 1.4837281e-07 4.1372832e-08 -20.714248 0 184000 -20.714248 -20.714248 -3.9712271e-09 -5.6345818e-09 -1.1610403e-08 5.3313033e-09 -20.714248 0 184008 -20.714248 -20.714248 3.8477565e-09 7.159223e-09 1.1696724e-09 3.214374e-09 -20.714248 0 Loop time of 1.59484 on 1 procs for 970 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7138683706 -20.7142483735 -20.7142483735 Force two-norm initial, final = 0.110124 1.29053e-11 Force max component initial, final = 0.100076 9.11383e-12 Final line search alpha, max atom move = 1 9.11383e-12 Iterations, force evaluations = 970 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3349 | 1.3349 | 1.3349 | 0.0 | 83.70 Neigh | 0.028341 | 0.028341 | 0.028341 | 0.0 | 1.78 Comm | 0.057741 | 0.057741 | 0.057741 | 0.0 | 3.62 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0011153 | 0.0011153 | 0.0011153 | 0.0 | 0.07 Other | | 0.1726 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54279 ave 54279 max 54279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54279 Ave neighs/atom = 467.922 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 : 184008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184008 -20.721913 -20.721913 -30.515058 21.346819 -27.46306 -85.428934 -20.721913 0 184100 -20.722373 -20.722373 0.060610112 -0.84260916 1.7289428 -0.70450328 -20.722373 0 184200 -20.722374 -20.722374 0.028027547 0.008001041 0.047935018 0.028146583 -20.722374 0 184300 -20.722374 -20.722374 0.00070178489 0.0051485653 -0.0035660233 0.00052281268 -20.722374 0 184369 -20.722374 -20.722374 -0.00013897041 8.4838248e-05 -0.00037745585 -0.00012429364 -20.722374 0 Loop time of 0.613038 on 1 procs for 361 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 = -20.7219125607 -20.7223744556 -20.7223744556 Force two-norm initial, final = 0.121406 7.07769e-07 Force max component initial, final = 0.108763 4.80459e-07 Final line search alpha, max atom move = 0.5 2.40229e-07 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49482 | 0.49482 | 0.49482 | 0.0 | 80.72 Neigh | 0.03166 | 0.03166 | 0.03166 | 0.0 | 5.16 Comm | 0.022511 | 0.022511 | 0.022511 | 0.0 | 3.67 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.07 Other | | 0.06355 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54301 ave 54301 max 54301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54301 Ave neighs/atom = 468.112 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 : 184369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184369 -20.729948 -20.729948 -29.82665 25.736992 -31.238349 -83.978592 -20.729948 0 184400 -20.730361 -20.730361 -3.428972 -8.4494713 4.1108974 -5.9483421 -20.730361 0 184500 -20.730398 -20.730398 0.13651768 0.23167357 0.21429316 -0.0364137 -20.730398 0 184600 -20.730399 -20.730399 -0.14532616 -0.16501481 -0.0050951596 -0.2658685 -20.730399 0 184700 -20.730399 -20.730399 -0.030036245 -0.010514778 -0.031669434 -0.047924524 -20.730399 0 184724 -20.730399 -20.730399 -2.4049593e-05 5.3256284e-05 -4.4872276e-05 -8.0532787e-05 -20.730399 0 Loop time of 0.581661 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7299480939 -20.7303985906 -20.7303985906 Force two-norm initial, final = 0.122486 1.78988e-06 Force max component initial, final = 0.106887 4.12907e-07 Final line search alpha, max atom move = 0.5 2.06454e-07 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47458 | 0.47458 | 0.47458 | 0.0 | 81.59 Neigh | 0.024825 | 0.024825 | 0.024825 | 0.0 | 4.27 Comm | 0.021109 | 0.021109 | 0.021109 | 0.0 | 3.63 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.06 Other | | 0.06068 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54333 ave 54333 max 54333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54333 Ave neighs/atom = 468.388 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184724 -20.736621 -20.736621 -23.970703 29.838905 -33.689323 -68.061692 -20.736621 0 184800 -20.736924 -20.736924 -0.32688467 -3.1068848 3.3056503 -1.1794195 -20.736924 0 184900 -20.736929 -20.736929 -0.22691091 0.24148625 -0.2260049 -0.69621408 -20.736929 0 185000 -20.73693 -20.73693 -0.0067161265 0.0010430205 -0.0043433156 -0.016848084 -20.73693 0 185100 -20.73693 -20.73693 -0.008545468 0.001498812 -0.019141583 -0.0079936332 -20.73693 0 185144 -20.73693 -20.73693 -0.00024797713 -0.00060079961 -0.00052181998 0.00037868819 -20.73693 0 Loop time of 0.674782 on 1 procs for 420 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7366207619 -20.7369295377 -20.7369295377 Force two-norm initial, final = 0.106823 1.94825e-06 Force max component initial, final = 0.0866055 7.64166e-07 Final line search alpha, max atom move = 1 7.64166e-07 Iterations, force evaluations = 420 839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55562 | 0.55562 | 0.55562 | 0.0 | 82.34 Neigh | 0.023944 | 0.023944 | 0.023944 | 0.0 | 3.55 Comm | 0.024492 | 0.024492 | 0.024492 | 0.0 | 3.63 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.07 Other | | 0.07017 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54325 ave 54325 max 54325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54325 Ave neighs/atom = 468.319 Neighbor list builds = 21 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 : 185144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185144 -20.740108 -20.740108 -11.41765 33.318617 -33.79048 -33.781088 -20.740108 0 185200 -20.740201 -20.740201 0.10176866 0.15612467 -0.14436663 0.29354794 -20.740201 0 185300 -20.740204 -20.740204 -0.014648372 -0.03096387 2.6814881e-05 -0.013008062 -20.740204 0 185400 -20.740204 -20.740204 0.016950064 -0.016421329 0.0027817891 0.064489732 -20.740204 0 185421 -20.740204 -20.740204 -0.0040375336 -0.0086454902 0.0063391684 -0.0098062791 -20.740204 0 Loop time of 0.452504 on 1 procs for 277 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7401082705 -20.7402038963 -20.7402038963 Force two-norm initial, final = 0.0753573 1.88762e-05 Force max component initial, final = 0.042988 1.24759e-05 Final line search alpha, max atom move = 1 1.24759e-05 Iterations, force evaluations = 277 553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37731 | 0.37731 | 0.37731 | 0.0 | 83.38 Neigh | 0.0099628 | 0.0099628 | 0.0099628 | 0.0 | 2.20 Comm | 0.016127 | 0.016127 | 0.016127 | 0.0 | 3.56 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.07 Other | | 0.04873 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54433 ave 54433 max 54433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54433 Ave neighs/atom = 469.25 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 : 185421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185421 -20.738546 -20.738546 7.0021115 34.78231 -31.056306 17.28033 -20.738546 0 185500 -20.738586 -20.738586 -0.30905889 0.75822946 -0.42759473 -1.2578114 -20.738586 0 185600 -20.738587 -20.738587 -0.0088882333 -0.0098513675 -0.0087708072 -0.0080425251 -20.738587 0 185700 -20.738587 -20.738587 -0.0075371479 -0.0045161189 -0.010303206 -0.0077921193 -20.738587 0 185800 -20.738587 -20.738587 -0.00052206967 -0.0019505271 7.5192349e-05 0.00030912579 -20.738587 0 185900 -20.738587 -20.738587 0.0014294037 0.0026770696 -0.00069948816 0.0023106297 -20.738587 0 185943 -20.738587 -20.738587 -0.0013429789 -0.0042629372 -0.00046707664 0.00070107717 -20.738587 0 Loop time of 0.844163 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 = -20.7385458172 -20.7385869542 -20.7385869542 Force two-norm initial, final = 0.063866 5.73649e-06 Force max component initial, final = 0.0442455 5.42205e-06 Final line search alpha, max atom move = 1 5.42205e-06 Iterations, force evaluations = 522 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71618 | 0.71618 | 0.71618 | 0.0 | 84.84 Neigh | 0.0048311 | 0.0048311 | 0.0048311 | 0.0 | 0.57 Comm | 0.029965 | 0.029965 | 0.029965 | 0.0 | 3.55 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.07 Other | | 0.09242 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54496 ave 54496 max 54496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54496 Ave neighs/atom = 469.793 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 : 185943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185943 -20.731047 -20.731047 29.552487 33.212054 -25.339327 80.784733 -20.731047 0 186000 -20.731429 -20.731429 0.70819175 0.89404789 0.70061906 0.5299083 -20.731429 0 186100 -20.731438 -20.731438 0.18032534 0.21058039 0.11989879 0.21049684 -20.731438 0 186200 -20.731438 -20.731438 0.02670976 -0.13635721 0.18118592 0.035300569 -20.731438 0 186300 -20.731438 -20.731438 -0.00036783537 0.0080248233 0.0067053293 -0.015833659 -20.731438 0 186400 -20.731438 -20.731438 0.017796266 0.028403956 0.0098537266 0.015131115 -20.731438 0 186500 -20.731438 -20.731438 -0.0093119668 -0.0091720343 -0.0091742189 -0.009589647 -20.731438 0 186600 -20.731438 -20.731438 0.0033562164 0.001048491 0.0040223923 0.0049977658 -20.731438 0 186607 -20.731438 -20.731438 0.00084563245 0.0012013933 0.00072758692 0.00060791712 -20.731438 0 Loop time of 1.09883 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 = -20.7310466834 -20.7314380387 -20.7314380387 Force two-norm initial, final = 0.119639 2.01489e-06 Force max component initial, final = 0.102769 1.52855e-06 Final line search alpha, max atom move = 1 1.52855e-06 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91627 | 0.91627 | 0.91627 | 0.0 | 83.39 Neigh | 0.024147 | 0.024147 | 0.024147 | 0.0 | 2.20 Comm | 0.039262 | 0.039262 | 0.039262 | 0.0 | 3.57 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.07 Other | | 0.1182 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54476 ave 54476 max 54476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54476 Ave neighs/atom = 469.621 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 : 186607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186607 -20.718463 -20.718463 50.479098 28.088778 -17.91273 141.26124 -20.718463 0 186700 -20.719551 -20.719551 -3.8695975 -5.4375091 -1.3539516 -4.8173318 -20.719551 0 186800 -20.719554 -20.719554 0.19653504 0.39282574 -0.13165159 0.32843098 -20.719554 0 186900 -20.719554 -20.719554 0.098467433 -0.030779737 0.16224273 0.16393931 -20.719554 0 187000 -20.719554 -20.719554 -0.0015734275 0.01715454 0.003457024 -0.025331847 -20.719554 0 187100 -20.719554 -20.719554 5.2511602e-05 0.00098205221 -0.0013230491 0.00049853173 -20.719554 0 187160 -20.719554 -20.719554 0.00015004579 8.7568396e-05 0.00018719636 0.00017537261 -20.719554 0 Loop time of 0.874191 on 1 procs for 553 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7184631958 -20.7195540231 -20.7195540231 Force two-norm initial, final = 0.1919 4.55899e-07 Force max component initial, final = 0.179744 2.38305e-07 Final line search alpha, max atom move = 1 2.38305e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72987 | 0.72987 | 0.72987 | 0.0 | 83.49 Neigh | 0.020546 | 0.020546 | 0.020546 | 0.0 | 2.35 Comm | 0.031242 | 0.031242 | 0.031242 | 0.0 | 3.57 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.07 Other | | 0.0918 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54468 ave 54468 max 54468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54468 Ave neighs/atom = 469.552 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 : 187160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187160 -20.702945 -20.702945 64.417321 19.316683 -10.932862 184.86814 -20.702945 0 187200 -20.704608 -20.704608 -1.3634762 -0.52677717 -2.6954973 -0.86815404 -20.704608 0 187300 -20.704705 -20.704705 0.16270519 0.13898849 0.77432279 -0.42519571 -20.704705 0 187400 -20.704705 -20.704705 0.24679709 0.44545016 -0.14472878 0.4396699 -20.704705 0 187500 -20.704706 -20.704706 -0.14079702 0.02682252 -0.30440745 -0.14480614 -20.704706 0 187600 -20.704706 -20.704706 0.01077213 0.020794155 0.045456537 -0.033934302 -20.704706 0 187700 -20.704706 -20.704706 0.029287935 0.026609856 0.020250549 0.0410034 -20.704706 0 187800 -20.704706 -20.704706 0.00095104856 0.0042004844 -0.01788201 0.016534671 -20.704706 0 187894 -20.704706 -20.704706 5.371745e-06 -0.00011688188 0.00012557019 7.4269266e-06 -20.704706 0 Loop time of 1.18516 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 = linesearch alpha is zero Energy initial, next-to-last, final = -20.7029451691 -20.7047060959 -20.7047060959 Force two-norm initial, final = 0.2464 3.838e-07 Force max component initial, final = 0.235322 1.59924e-07 Final line search alpha, max atom move = 0.5 7.99618e-08 Iterations, force evaluations = 734 1467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9807 | 0.9807 | 0.9807 | 0.0 | 82.75 Neigh | 0.037291 | 0.037291 | 0.037291 | 0.0 | 3.15 Comm | 0.042426 | 0.042426 | 0.042426 | 0.0 | 3.58 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.07 Other | | 0.1237 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54457 ave 54457 max 54457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54457 Ave neighs/atom = 469.457 Neighbor list builds = 33 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 : 187894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187894 -20.686649 -20.686649 70.918224 10.462794 -5.4778968 207.76978 -20.686649 0 187900 -20.688078 -20.688078 -11.068321 -1.9042394 -8.4765047 -22.824219 -20.688078 0 188000 -20.68875 -20.68875 5.8786733 5.4360147 5.1771749 7.0228304 -20.68875 0 188100 -20.688768 -20.688768 -0.54728398 -0.27892719 -0.77258683 -0.59033792 -20.688768 0 188200 -20.688768 -20.688768 -0.010130534 0.11871491 0.061470971 -0.21057748 -20.688768 0 188300 -20.688768 -20.688768 0.01095454 0.0092115817 0.010431799 0.01322024 -20.688768 0 188400 -20.688768 -20.688768 0.0030809325 0.0025958799 0.0035931659 0.0030537516 -20.688768 0 188425 -20.688768 -20.688768 5.5700069e-06 0.0001288704 9.5015852e-05 -0.00020717623 -20.688768 0 Loop time of 0.902699 on 1 procs for 531 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.686649342 -20.6887681265 -20.6887681265 Force two-norm initial, final = 0.275238 4.60316e-07 Force max component initial, final = 0.264607 2.63829e-07 Final line search alpha, max atom move = 1 2.63829e-07 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72075 | 0.72075 | 0.72075 | 0.0 | 79.84 Neigh | 0.055203 | 0.055203 | 0.055203 | 0.0 | 6.12 Comm | 0.033195 | 0.033195 | 0.033195 | 0.0 | 3.68 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.07 Other | | 0.09281 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54465 ave 54465 max 54465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54465 Ave neighs/atom = 469.526 Neighbor list builds = 49 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 : 188425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188425 -20.671018 -20.671018 70.50023 3.234421 -1.9881911 210.25446 -20.671018 0 188500 -20.673115 -20.673115 3.3605968 5.3316993 4.2662277 0.48386323 -20.673115 0 188600 -20.67314 -20.67314 1.2036783 1.7414867 0.70354505 1.1660033 -20.67314 0 188700 -20.67314 -20.67314 -0.0137839 -0.016166256 0.018385391 -0.043570836 -20.67314 0 188800 -20.67314 -20.67314 0.0093910459 0.0013646604 -0.0048372825 0.03164576 -20.67314 0 188872 -20.67314 -20.67314 -0.010354573 -0.011570313 -0.01085353 -0.0086398752 -20.67314 0 Loop time of 0.73914 on 1 procs for 447 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6710175527 -20.6731398754 -20.6731398754 Force two-norm initial, final = 0.278012 2.40428e-05 Force max component initial, final = 0.267924 1.47543e-05 Final line search alpha, max atom move = 1 1.47543e-05 Iterations, force evaluations = 447 893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59397 | 0.59397 | 0.59397 | 0.0 | 80.36 Neigh | 0.042172 | 0.042172 | 0.042172 | 0.0 | 5.71 Comm | 0.027036 | 0.027036 | 0.027036 | 0.0 | 3.66 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.06 Other | | 0.07539 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54457 ave 54457 max 54457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54457 Ave neighs/atom = 469.457 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 : 188872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188872 -20.656793 -20.656793 65.37579 -2.7524859 -0.19644449 199.0763 -20.656793 0 188900 -20.658543 -20.658543 -7.8131999 -1.9992167 -8.0199151 -13.420468 -20.658543 0 189000 -20.658679 -20.658679 0.25998855 -0.72895641 0.44766247 1.0612596 -20.658679 0 189100 -20.65868 -20.65868 -0.086848742 -0.00016424305 -0.24117276 -0.019209219 -20.65868 0 189200 -20.65868 -20.65868 -0.0023887103 -0.0028679483 -0.003073377 -0.0012248057 -20.65868 0 189233 -20.65868 -20.65868 -6.2643465e-05 -3.1787823e-05 -5.4346102e-05 -0.00010179647 -20.65868 0 Loop time of 0.60051 on 1 procs for 361 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 = -20.6567925842 -20.6586799461 -20.6586799461 Force two-norm initial, final = 0.263121 1.03754e-06 Force max component initial, final = 0.25383 1.90959e-07 Final line search alpha, max atom move = 0.5 9.54796e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47406 | 0.47406 | 0.47406 | 0.0 | 78.94 Neigh | 0.043727 | 0.043727 | 0.043727 | 0.0 | 7.28 Comm | 0.022208 | 0.022208 | 0.022208 | 0.0 | 3.70 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.07 Other | | 0.06002 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54409 ave 54409 max 54409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54409 Ave neighs/atom = 469.043 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 : 189233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189233 -20.644264 -20.644264 58.741627 -5.6818147 0.74958617 181.15711 -20.644264 0 189300 -20.645791 -20.645791 -9.7474485 -18.108401 0.77369578 -11.90764 -20.645791 0 189400 -20.645812 -20.645812 -0.77166697 0.3435346 -1.2184297 -1.4401058 -20.645812 0 189500 -20.645815 -20.645815 0.037696047 0.02571435 -0.13131906 0.21869286 -20.645815 0 189600 -20.645815 -20.645815 0.0033148615 0.0023734507 -0.0064189624 0.013990096 -20.645815 0 189700 -20.645815 -20.645815 -0.016489811 -0.011823213 -0.0097475792 -0.02789864 -20.645815 0 189800 -20.645815 -20.645815 0.0021186066 0.0016200912 0.0024488764 0.0022868522 -20.645815 0 189900 -20.645815 -20.645815 -0.0032535048 -0.0038563626 -0.0061352885 0.0002311367 -20.645815 0 190000 -20.645815 -20.645815 0.00018660849 0.00019672888 0.00016876795 0.00019432863 -20.645815 0 190100 -20.645815 -20.645815 3.0726584e-06 3.7916649e-05 2.1746176e-05 -5.044485e-05 -20.645815 0 190200 -20.645815 -20.645815 -2.7576892e-06 -2.7784946e-06 -2.0968763e-06 -3.3976968e-06 -20.645815 0 190300 -20.645815 -20.645815 6.4697096e-08 -1.1266714e-08 2.514548e-07 -4.6096794e-08 -20.645815 0 190400 -20.645815 -20.645815 -1.9739154e-10 -2.7380662e-08 -1.4800485e-07 1.7479334e-07 -20.645815 0 190500 -20.645815 -20.645815 7.6216857e-09 4.9425387e-09 1.1527483e-08 6.3950357e-09 -20.645815 0 190594 -20.645815 -20.645815 -8.1023212e-10 -4.7909058e-10 -1.063489e-09 -8.8811684e-10 -20.645815 0 Loop time of 2.18266 on 1 procs for 1361 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6442637581 -20.645815009 -20.645815009 Force two-norm initial, final = 0.239384 2.74239e-12 Force max component initial, final = 0.231115 1.35742e-12 Final line search alpha, max atom move = 1 1.35742e-12 Iterations, force evaluations = 1361 2719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8248 | 1.8248 | 1.8248 | 0.0 | 83.60 Neigh | 0.04294 | 0.04294 | 0.04294 | 0.0 | 1.97 Comm | 0.078419 | 0.078419 | 0.078419 | 0.0 | 3.59 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.02 Modify | 0.0015497 | 0.0015497 | 0.0015497 | 0.0 | 0.07 Other | | 0.2346 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54363 ave 54363 max 54363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54363 Ave neighs/atom = 468.647 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 : 190594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190594 -20.633503 -20.633503 50.906743 -7.9480108 1.417574 159.25067 -20.633503 0 190600 -20.634294 -20.634294 -9.1527922 -6.9153457 -2.3618292 -18.181202 -20.634294 0 190700 -20.634692 -20.634692 -2.1874232 -0.8256752 -1.8185943 -3.9180001 -20.634692 0 190800 -20.634698 -20.634698 -0.81970104 -1.1467179 -1.1337339 -0.17865136 -20.634698 0 190900 -20.634701 -20.634701 -0.085291979 0.61614978 -0.59507414 -0.27695158 -20.634701 0 191000 -20.634703 -20.634703 -0.018647118 0.083744522 -0.094687944 -0.044997933 -20.634703 0 191100 -20.634703 -20.634703 -0.089710331 -0.12784679 -0.019300066 -0.12198414 -20.634703 0 191200 -20.634703 -20.634703 -0.0089381641 -0.094507497 0.093196231 -0.025503227 -20.634703 0 191300 -20.634703 -20.634703 0.049544505 0.032749235 0.046397114 0.069487166 -20.634703 0 191400 -20.634703 -20.634703 3.1197559e-05 -0.00034073518 0.00038765686 4.6670995e-05 -20.634703 0 191500 -20.634703 -20.634703 -7.7069888e-05 -0.00010681948 -0.00012059172 -3.7984603e-06 -20.634703 0 191600 -20.634703 -20.634703 2.7571068e-06 1.3244586e-06 4.5230106e-06 2.4238513e-06 -20.634703 0 191700 -20.634703 -20.634703 -1.0626928e-07 -8.6991834e-08 -1.5243871e-07 -7.9377292e-08 -20.634703 0 191800 -20.634703 -20.634703 -5.7663326e-09 2.1412929e-08 -3.3706211e-08 -5.0057157e-09 -20.634703 0 191898 -20.634703 -20.634703 8.0924309e-11 -2.549353e-09 1.5044784e-09 1.2876475e-09 -20.634703 0 Loop time of 2.12431 on 1 procs for 1304 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6335028688 -20.6347026095 -20.6347026095 Force two-norm initial, final = 0.210483 7.78136e-12 Force max component initial, final = 0.203276 3.2559e-12 Final line search alpha, max atom move = 1 3.2559e-12 Iterations, force evaluations = 1304 2606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7684 | 1.7684 | 1.7684 | 0.0 | 83.24 Neigh | 0.047869 | 0.047869 | 0.047869 | 0.0 | 2.25 Comm | 0.076393 | 0.076393 | 0.076393 | 0.0 | 3.60 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.01 Modify | 0.0014827 | 0.0014827 | 0.0014827 | 0.0 | 0.07 Other | | 0.2299 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54310 ave 54310 max 54310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54310 Ave neighs/atom = 468.19 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 : 191898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191898 -20.62449 -20.62449 42.592272 -8.7222416 1.7795585 134.7195 -20.62449 0 191900 -20.624549 -20.624549 2.9374049 14.734632 13.474287 -19.396704 -20.624549 0 192000 -20.625359 -20.625359 -0.064604146 -0.23309781 0.0040321424 0.035253229 -20.625359 0 192100 -20.62536 -20.62536 -0.15271152 0.1439377 -0.05317464 -0.54889763 -20.62536 0 192200 -20.62536 -20.62536 -0.013183229 0.0056023261 -0.049084263 0.0039322491 -20.62536 0 192300 -20.62536 -20.62536 0.00084419196 0.0025501499 0.0014654056 -0.0014829796 -20.62536 0 192400 -20.62536 -20.62536 6.1716962e-05 0.00031363207 -0.00041264505 0.00028416386 -20.62536 0 192500 -20.62536 -20.62536 -7.6501864e-07 -9.6685784e-07 -6.8556456e-07 -6.4263351e-07 -20.62536 0 192600 -20.62536 -20.62536 7.5581762e-08 2.128669e-08 1.7240094e-07 3.305766e-08 -20.62536 0 192700 -20.62536 -20.62536 4.4708407e-10 -1.524451e-09 -1.3861627e-09 4.251866e-09 -20.62536 0 192800 -20.62536 -20.62536 -8.1022997e-10 -3.6531038e-09 1.3004613e-09 -7.804735e-11 -20.62536 0 192841 -20.62536 -20.62536 5.9850831e-11 -8.8980628e-12 -7.807106e-11 2.6652161e-10 -20.62536 0 Loop time of 1.51817 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 = -20.6244896457 -20.6253598418 -20.6253598418 Force two-norm initial, final = 0.178207 5.3688e-13 Force max component initial, final = 0.172046 3.40366e-13 Final line search alpha, max atom move = 1 3.40366e-13 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2662 | 1.2662 | 1.2662 | 0.0 | 83.40 Neigh | 0.034115 | 0.034115 | 0.034115 | 0.0 | 2.25 Comm | 0.054307 | 0.054307 | 0.054307 | 0.0 | 3.58 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.02 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.07 Other | | 0.1622 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54258 ave 54258 max 54258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54258 Ave neighs/atom = 467.741 Neighbor list builds = 29 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 : 192841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192841 -20.617135 -20.617135 34.611094 -8.5739466 1.8066853 110.60054 -20.617135 0 192900 -20.617718 -20.617718 -1.1773752 -1.5011957 -0.67227405 -1.3586557 -20.617718 0 193000 -20.617729 -20.617729 0.019013242 -0.0019025362 0.03473089 0.024211372 -20.617729 0 193100 -20.617729 -20.617729 0.0056185815 0.0081783612 0.0030878385 0.0055895449 -20.617729 0 193190 -20.617729 -20.617729 0.00020189935 -4.1315856e-05 0.0030060536 -0.0023590397 -20.617729 0 Loop time of 0.584724 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 = -20.6171349427 -20.6177293711 -20.6177293711 Force two-norm initial, final = 0.146412 4.90774e-06 Force max component initial, final = 0.141304 3.84175e-06 Final line search alpha, max atom move = 1 3.84175e-06 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47528 | 0.47528 | 0.47528 | 0.0 | 81.28 Neigh | 0.026602 | 0.026602 | 0.026602 | 0.0 | 4.55 Comm | 0.02133 | 0.02133 | 0.02133 | 0.0 | 3.65 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.01 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.07 Other | | 0.06105 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54266 ave 54266 max 54266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54266 Ave neighs/atom = 467.81 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 : 193190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193190 -20.611366 -20.611366 26.755232 -7.5508876 0.93808567 86.878499 -20.611366 0 193200 -20.611664 -20.611664 -6.8516578 4.0184758 -9.2001282 -15.373321 -20.611664 0 193300 -20.611738 -20.611738 -0.096569427 -0.14794311 -0.0030940932 -0.13867108 -20.611738 0 193400 -20.611739 -20.611739 -0.019833681 -0.0274871 -0.0095732885 -0.022440655 -20.611739 0 193500 -20.611739 -20.611739 -0.0019625555 -0.00037821815 0.0082511701 -0.013760619 -20.611739 0 193600 -20.611739 -20.611739 -0.0016125272 -0.00071276195 -0.0018180814 -0.0023067383 -20.611739 0 193700 -20.611739 -20.611739 -0.00043103316 -0.00029480434 -0.00044831621 -0.00054997892 -20.611739 0 193800 -20.611739 -20.611739 -0.00032941888 -0.0003854721 -0.00028523144 -0.0003175531 -20.611739 0 193809 -20.611739 -20.611739 0.00018293361 0.00052349335 0.00023247557 -0.00020716809 -20.611739 0 Loop time of 1.02588 on 1 procs for 619 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6113663288 -20.6117390421 -20.6117390421 Force two-norm initial, final = 0.115079 7.92961e-07 Force max component initial, final = 0.111036 6.69259e-07 Final line search alpha, max atom move = 1 6.69259e-07 Iterations, force evaluations = 619 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85535 | 0.85535 | 0.85535 | 0.0 | 83.38 Neigh | 0.021412 | 0.021412 | 0.021412 | 0.0 | 2.09 Comm | 0.036923 | 0.036923 | 0.036923 | 0.0 | 3.60 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.07 Other | | 0.1113 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54242 ave 54242 max 54242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54242 Ave neighs/atom = 467.603 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193809 -20.607105 -20.607105 19.5394 -5.8947871 0.64225835 63.87073 -20.607105 0 193900 -20.607311 -20.607311 0.35101722 -0.19638266 0.52894553 0.72048879 -20.607311 0 194000 -20.607311 -20.607311 -0.010840766 0.080637978 -0.022626185 -0.090534091 -20.607311 0 194100 -20.607311 -20.607311 0.044776681 0.071358144 0.086252663 -0.023280765 -20.607311 0 194200 -20.607311 -20.607311 0.013950249 -0.0011092588 0.022969475 0.01999053 -20.607311 0 194300 -20.607311 -20.607311 0.011861165 0.022333687 0.0056674468 0.0075823601 -20.607311 0 194400 -20.607311 -20.607311 0.0024386181 0.0009487717 0.0048151983 0.0015518844 -20.607311 0 194500 -20.607311 -20.607311 0.0023535103 0.0066074836 -0.0035382569 0.0039913042 -20.607311 0 194600 -20.607311 -20.607311 0.00020749555 0.00039977028 0.00031880715 -9.6090764e-05 -20.607311 0 194700 -20.607311 -20.607311 1.7447656e-07 1.3386864e-05 3.962175e-05 -5.2485184e-05 -20.607311 0 194800 -20.607311 -20.607311 -1.5898976e-09 -1.9901509e-09 1.4614191e-09 -4.240961e-09 -20.607311 0 194895 -20.607311 -20.607311 1.7001027e-10 4.3966609e-11 2.8415719e-10 1.8190701e-10 -20.607311 0 Loop time of 1.75092 on 1 procs for 1086 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6071052436 -20.6073111961 -20.6073111961 Force two-norm initial, final = 0.0846556 5.36491e-13 Force max component initial, final = 0.0816532 3.6334e-13 Final line search alpha, max atom move = 1 3.6334e-13 Iterations, force evaluations = 1086 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4787 | 1.4787 | 1.4787 | 0.0 | 84.45 Neigh | 0.017531 | 0.017531 | 0.017531 | 0.0 | 1.00 Comm | 0.062607 | 0.062607 | 0.062607 | 0.0 | 3.58 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0012527 | 0.0012527 | 0.0012527 | 0.0 | 0.07 Other | | 0.1906 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54196 ave 54196 max 54196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54196 Ave neighs/atom = 467.207 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 : 194895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194895 -20.604298 -20.604298 12.725837 -4.4221485 0.63510177 41.964557 -20.604298 0 194900 -20.604353 -20.604353 -29.644003 -28.549033 -25.406918 -34.976059 -20.604353 0 195000 -20.604388 -20.604388 0.48212205 -0.17238405 0.39988322 1.218867 -20.604388 0 195100 -20.604389 -20.604389 0.35136115 0.43822063 0.31464073 0.30122209 -20.604389 0 195200 -20.604389 -20.604389 -0.17224237 -0.18260711 -0.034696682 -0.29942333 -20.604389 0 195300 -20.60439 -20.60439 -0.0028938789 -0.008169357 -0.026701202 0.026188922 -20.60439 0 195400 -20.60439 -20.60439 0.021951533 0.020903002 0.030279905 0.014671692 -20.60439 0 195500 -20.60439 -20.60439 -9.2899508e-05 1.3107641e-05 -3.8505485e-05 -0.00025330068 -20.60439 0 195600 -20.60439 -20.60439 -6.9503373e-08 -4.7272889e-07 4.0017732e-07 -1.3595854e-07 -20.60439 0 195601 -20.60439 -20.60439 -6.9503373e-08 -4.7272889e-07 4.0017732e-07 -1.3595854e-07 -20.60439 0 Loop time of 1.10864 on 1 procs for 706 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 = -20.6042981802 -20.6043896238 -20.6043896238 Force two-norm initial, final = 0.0557056 8.56631e-08 Force max component initial, final = 0.0536593 1.92255e-08 Final line search alpha, max atom move = 0.5 9.61276e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94038 | 0.94038 | 0.94038 | 0.0 | 84.82 Neigh | 0.0067286 | 0.0067286 | 0.0067286 | 0.0 | 0.61 Comm | 0.03987 | 0.03987 | 0.03987 | 0.0 | 3.60 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.07 Other | | 0.1207 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54156 ave 54156 max 54156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54156 Ave neighs/atom = 466.862 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 : 195601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195601 -20.602904 -20.602904 7.0596308 -1.0488896 0.78887497 21.438907 -20.602904 0 195700 -20.602929 -20.602929 -0.2241653 -0.24847801 -0.2436213 -0.18039658 -20.602929 0 195800 -20.602929 -20.602929 0.1543879 0.033292014 0.3082936 0.12157807 -20.602929 0 195900 -20.602929 -20.602929 0.030221951 0.085713589 -0.010663645 0.015615909 -20.602929 0 196000 -20.602929 -20.602929 -0.0041337641 -0.040258411 0.013904444 0.013952675 -20.602929 0 196100 -20.602929 -20.602929 -0.0026313234 -0.0032070917 -0.002429145 -0.0022577335 -20.602929 0 196200 -20.602929 -20.602929 -0.0011115924 -0.00025149315 -0.0013278042 -0.0017554799 -20.602929 0 196300 -20.602929 -20.602929 -4.7079894e-05 -4.29558e-05 -4.5542047e-05 -5.2741837e-05 -20.602929 0 196307 -20.602929 -20.602929 -1.4466642e-07 4.9018463e-07 -5.3550938e-07 -3.8867451e-07 -20.602929 0 Loop time of 1.10636 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6029041276 -20.6029288339 -20.6029288339 Force two-norm initial, final = 0.0283651 6.20462e-08 Force max component initial, final = 0.0274174 1.69189e-08 Final line search alpha, max atom move = 0.5 8.45944e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9331 | 0.9331 | 0.9331 | 0.0 | 84.34 Neigh | 0.013096 | 0.013096 | 0.013096 | 0.0 | 1.18 Comm | 0.039614 | 0.039614 | 0.039614 | 0.0 | 3.58 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.07 Other | | 0.1196 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54153 ave 54153 max 54153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54153 Ave neighs/atom = 466.836 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 : 196307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196307 -20.602909 -20.602909 0.17084515 0.2849084 -0.019116703 0.24674377 -20.602909 0 196400 -20.60291 -20.60291 0.096208146 0.3204687 -0.13939478 0.10755051 -20.60291 0 196500 -20.60291 -20.60291 0.039886564 0.012444202 0.0093465623 0.097868929 -20.60291 0 196600 -20.60291 -20.60291 0.0047070961 -0.00033280603 0.0071231768 0.0073309175 -20.60291 0 196665 -20.60291 -20.60291 2.0307761e-07 1.6104633e-05 2.6108576e-05 -4.1603976e-05 -20.60291 0 Loop time of 0.5557 on 1 procs for 358 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 = -20.6029088445 -20.6029104889 -20.6029104889 Force two-norm initial, final = 0.00189571 6.8147e-07 Force max component initial, final = 0.000690716 1.60059e-07 Final line search alpha, max atom move = 0.5 8.00296e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47462 | 0.47462 | 0.47462 | 0.0 | 85.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019802 | 0.019802 | 0.019802 | 0.0 | 3.56 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.07 Other | | 0.0608 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54162 ave 54162 max 54162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54162 Ave neighs/atom = 466.914 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 : 196665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196665 -20.604307 -20.604307 -6.0179128 1.8178121 -0.50015799 -19.371393 -20.604307 0 196700 -20.604326 -20.604326 -0.71677239 -0.68890671 -0.21502425 -1.2463862 -20.604326 0 196800 -20.604329 -20.604329 -0.48786751 -0.90067046 0.3558421 -0.91877419 -20.604329 0 196900 -20.604329 -20.604329 -0.10497579 0.031890932 -0.30187828 -0.044940021 -20.604329 0 197000 -20.604329 -20.604329 -0.087439098 -0.17679989 0.052049871 -0.13756728 -20.604329 0 197100 -20.604329 -20.604329 -0.0048472484 -0.052767938 -0.0057808559 0.044007048 -20.604329 0 197200 -20.604329 -20.604329 -0.001143732 -0.0046550238 0.0061136531 -0.0048898253 -20.604329 0 197230 -20.604329 -20.604329 -0.0001924379 -0.00016395404 0.00017439035 -0.00058775 -20.604329 0 Loop time of 0.909407 on 1 procs for 565 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6043072392 -20.6043294559 -20.6043294559 Force two-norm initial, final = 0.0257524 2.03209e-06 Force max component initial, final = 0.0247753 7.51708e-07 Final line search alpha, max atom move = 1 7.51708e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76959 | 0.76959 | 0.76959 | 0.0 | 84.63 Neigh | 0.0062361 | 0.0062361 | 0.0062361 | 0.0 | 0.69 Comm | 0.032918 | 0.032918 | 0.032918 | 0.0 | 3.62 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.07 Other | | 0.09985 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54167 ave 54167 max 54167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54167 Ave neighs/atom = 466.957 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 : 197230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197230 -20.607116 -20.607116 -12.027443 3.82091 -0.61923987 -39.284 -20.607116 0 197300 -20.607201 -20.607201 -0.010743693 1.1949915 -0.70932217 -0.51790044 -20.607201 0 197400 -20.607202 -20.607202 -0.008597755 0.086421228 0.055689473 -0.16790397 -20.607202 0 197500 -20.607202 -20.607202 -0.018033813 0.049972465 0.015331098 -0.119405 -20.607202 0 197600 -20.607202 -20.607202 -0.0074733242 -0.0088531474 0.010940627 -0.024507452 -20.607202 0 197700 -20.607202 -20.607202 0.014498872 -0.0019191617 -0.0032451498 0.048660928 -20.607202 0 197800 -20.607202 -20.607202 -0.01148845 -0.01577951 -0.015437987 -0.0032478519 -20.607202 0 197900 -20.607202 -20.607202 -0.0057802807 0.0056487385 0.0029426916 -0.025932272 -20.607202 0 197963 -20.607202 -20.607202 0.00032720008 0.00021455998 0.007909459 -0.0071424188 -20.607202 0 Loop time of 1.19178 on 1 procs for 733 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6071162378 -20.6072016384 -20.6072016384 Force two-norm initial, final = 0.0520812 1.54761e-05 Force max component initial, final = 0.0502393 1.01139e-05 Final line search alpha, max atom move = 1 1.01139e-05 Iterations, force evaluations = 733 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0031 | 1.0031 | 1.0031 | 0.0 | 84.17 Neigh | 0.014033 | 0.014033 | 0.014033 | 0.0 | 1.18 Comm | 0.042783 | 0.042783 | 0.042783 | 0.0 | 3.59 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.07 Other | | 0.1309 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54163 ave 54163 max 54163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54163 Ave neighs/atom = 466.922 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 : 197963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197963 -20.611379 -20.611379 -18.119067 4.7630944 -0.63776643 -58.482529 -20.611379 0 198000 -20.611557 -20.611557 -2.1432828 -1.2686584 -1.0414392 -4.1197508 -20.611557 0 198100 -20.611571 -20.611571 0.0021471124 0.0057289223 0.002759642 -0.0020472271 -20.611571 0 198200 -20.611571 -20.611571 0.00086276047 0.0028902735 0.00079810958 -0.0011001016 -20.611571 0 198300 -20.611571 -20.611571 -7.3429869e-06 2.0141033e-07 1.5582901e-05 -3.7813272e-05 -20.611571 0 198400 -20.611571 -20.611571 -1.0245146e-05 -2.579681e-05 -8.5433943e-07 -4.08429e-06 -20.611571 0 198500 -20.611571 -20.611571 -2.5960712e-09 -1.9986819e-09 -3.1734275e-09 -2.6161043e-09 -20.611571 0 198600 -20.611571 -20.611571 -6.626031e-10 2.9541978e-09 -3.2221932e-09 -1.7198139e-09 -20.611571 0 198603 -20.611571 -20.611571 4.3675543e-10 -5.8791538e-10 -5.532794e-10 2.4514611e-09 -20.611571 0 Loop time of 1.06311 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 = -20.6113793671 -20.611570655 -20.611570655 Force two-norm initial, final = 0.0774122 3.37204e-12 Force max component initial, final = 0.0747813 3.13466e-12 Final line search alpha, max atom move = 1 3.13466e-12 Iterations, force evaluations = 640 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89112 | 0.89112 | 0.89112 | 0.0 | 83.82 Neigh | 0.015336 | 0.015336 | 0.015336 | 0.0 | 1.44 Comm | 0.038141 | 0.038141 | 0.038141 | 0.0 | 3.59 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.07 Other | | 0.1176 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54204 ave 54204 max 54204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54204 Ave neighs/atom = 467.276 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 : 198603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198603 -20.617161 -20.617161 -23.814426 6.4497739 -0.79421557 -77.098837 -20.617161 0 198700 -20.617497 -20.617497 0.96217464 2.2977498 0.78228283 -0.19350874 -20.617497 0 198800 -20.617499 -20.617499 0.3160919 -0.5395744 0.52270115 0.96514894 -20.617499 0 198900 -20.6175 -20.6175 -0.060679171 -0.45094407 0.035101864 0.23380469 -20.6175 0 199000 -20.6175 -20.6175 -0.015505079 -0.059798003 -0.0012501104 0.014532876 -20.6175 0 199100 -20.6175 -20.6175 -9.5296218e-05 0.00054541339 0.00078277934 -0.0016140814 -20.6175 0 199155 -20.6175 -20.6175 -0.00012433753 -0.0001679488 -0.00036725753 0.00016219372 -20.6175 0 Loop time of 0.909407 on 1 procs for 552 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6171609162 -20.6175004838 -20.6175004838 Force two-norm initial, final = 0.10209 6.61839e-07 Force max component initial, final = 0.0985651 4.69394e-07 Final line search alpha, max atom move = 1 4.69394e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75183 | 0.75183 | 0.75183 | 0.0 | 82.67 Neigh | 0.025468 | 0.025468 | 0.025468 | 0.0 | 2.80 Comm | 0.032989 | 0.032989 | 0.032989 | 0.0 | 3.63 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.07 Other | | 0.09835 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54270 ave 54270 max 54270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54270 Ave neighs/atom = 467.845 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 : 199155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199155 -20.624528 -20.624528 -30.293666 6.686827 -1.4842796 -96.083545 -20.624528 0 199200 -20.625041 -20.625041 -4.0524803 -14.383097 1.5118791 0.71377754 -20.625041 0 199300 -20.625062 -20.625062 -0.0209758 -0.32797351 -0.18141675 0.44646287 -20.625062 0 199400 -20.625063 -20.625063 -0.038081258 -0.12650839 -0.11529783 0.12756245 -20.625063 0 199500 -20.625063 -20.625063 0.068929394 0.0709606 0.060210858 0.075616723 -20.625063 0 199600 -20.625063 -20.625063 9.5340996e-05 0.00039826979 9.3503338e-05 -0.00020575014 -20.625063 0 199700 -20.625063 -20.625063 1.2109014e-05 -6.4197272e-05 2.1357506e-05 7.9166807e-05 -20.625063 0 199800 -20.625063 -20.625063 1.194872e-06 4.5952918e-07 2.4741752e-06 6.5091155e-07 -20.625063 0 199865 -20.625063 -20.625063 -7.3644881e-09 1.6956567e-08 -2.9742146e-08 -9.3078856e-09 -20.625063 0 Loop time of 1.12875 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 = -20.6245281282 -20.6250629215 -20.6250629215 Force two-norm initial, final = 0.127087 6.67035e-11 Force max component initial, final = 0.122801 3.80006e-11 Final line search alpha, max atom move = 1 3.80006e-11 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93982 | 0.93982 | 0.93982 | 0.0 | 83.26 Neigh | 0.026034 | 0.026034 | 0.026034 | 0.0 | 2.31 Comm | 0.041086 | 0.041086 | 0.041086 | 0.0 | 3.64 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.07 Other | | 0.1209 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54252 ave 54252 max 54252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54252 Ave neighs/atom = 467.69 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 : 199865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199865 -20.633562 -20.633562 -36.103538 7.0493332 -1.5021906 -113.85776 -20.633562 0 199900 -20.634275 -20.634275 2.8271384 2.0076496 5.5494715 0.92429398 -20.634275 0 200000 -20.634325 -20.634325 -0.57916351 -2.6725903 1.7508422 -0.81574239 -20.634325 0 200100 -20.634328 -20.634328 1.3915395 2.2547121 1.3749824 0.54492405 -20.634328 0 200200 -20.63433 -20.63433 -0.18907236 0.3946464 -0.76242734 -0.19943613 -20.63433 0 200300 -20.634331 -20.634331 0.0015700494 -0.03291479 0.064306978 -0.02668204 -20.634331 0 200400 -20.634331 -20.634331 -0.0061937009 0.019237094 -0.015228977 -0.02258922 -20.634331 0 200500 -20.634331 -20.634331 -2.4795224e-05 -0.00036779231 9.4157779e-06 0.00028399086 -20.634331 0 200600 -20.634331 -20.634331 -0.00020549697 0.0010028384 -0.00082642744 -0.00079290186 -20.634331 0 200700 -20.634331 -20.634331 -4.2920766e-06 -1.3965181e-05 4.6929554e-05 -4.5840602e-05 -20.634331 0 200800 -20.634331 -20.634331 6.653265e-08 1.0133735e-07 1.1436215e-07 -1.6101542e-08 -20.634331 0 200900 -20.634331 -20.634331 3.6849625e-08 2.9806827e-08 4.215718e-08 3.8584869e-08 -20.634331 0 200935 -20.634331 -20.634331 1.0485885e-09 3.3414118e-10 1.7491277e-09 1.0624966e-09 -20.634331 0 Loop time of 1.70577 on 1 procs for 1070 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6335616018 -20.634331298 -20.634331298 Force two-norm initial, final = 0.150565 2.83158e-12 Force max component initial, final = 0.145467 2.2339e-12 Final line search alpha, max atom move = 1 2.2339e-12 Iterations, force evaluations = 1070 2139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4153 | 1.4153 | 1.4153 | 0.0 | 82.97 Neigh | 0.044525 | 0.044525 | 0.044525 | 0.0 | 2.61 Comm | 0.061785 | 0.061785 | 0.061785 | 0.0 | 3.62 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.02 Modify | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.07 Other | | 0.1827 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54256 ave 54256 max 54256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54256 Ave neighs/atom = 467.724 Neighbor list builds = 39 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 : 200935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200935 -20.644313 -20.644313 -42.380911 6.110424 -1.8056461 -131.44751 -20.644313 0 201000 -20.645329 -20.645329 0.85316927 1.6442073 2.2755504 -1.3602498 -20.645329 0 201100 -20.645359 -20.645359 -1.6448674 -0.83736653 -2.2564745 -1.8407612 -20.645359 0 201200 -20.645359 -20.645359 0.018654839 0.044434486 -0.048173724 0.059703756 -20.645359 0 201300 -20.645359 -20.645359 -0.0019975423 -0.00093910919 -0.0030023622 -0.0020511554 -20.645359 0 201400 -20.645359 -20.645359 6.7282922e-06 3.3135159e-05 7.5162426e-06 -2.0466525e-05 -20.645359 0 201500 -20.645359 -20.645359 -1.2716625e-06 -9.0515825e-07 -1.5864096e-06 -1.3234195e-06 -20.645359 0 201546 -20.645359 -20.645359 2.7903682e-08 1.2660187e-08 5.6040385e-08 1.5010474e-08 -20.645359 0 Loop time of 0.996837 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 = -20.6443126963 -20.6453589622 -20.6453589622 Force two-norm initial, final = 0.173694 9.67058e-11 Force max component initial, final = 0.167871 7.15382e-11 Final line search alpha, max atom move = 1 7.15382e-11 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80381 | 0.80381 | 0.80381 | 0.0 | 80.64 Neigh | 0.051315 | 0.051315 | 0.051315 | 0.0 | 5.15 Comm | 0.036633 | 0.036633 | 0.036633 | 0.0 | 3.67 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.07 Other | | 0.1043 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54236 ave 54236 max 54236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54236 Ave neighs/atom = 467.552 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 : 201546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201546 -20.656802 -20.656802 -47.829543 4.769862 -1.349157 -146.90933 -20.656802 0 201600 -20.658083 -20.658083 -2.7383628 -20.691649 2.3677777 10.108783 -20.658083 0 201700 -20.658137 -20.658137 -0.073066023 0.25022627 -0.20529677 -0.26412757 -20.658137 0 201800 -20.658137 -20.658137 0.15047875 0.10312563 0.20791917 0.14039145 -20.658137 0 201900 -20.658137 -20.658137 -0.02492822 -0.013962481 -0.030947271 -0.029874907 -20.658137 0 202000 -20.658138 -20.658138 -0.00399661 -0.0022525463 0.0025346581 -0.012271942 -20.658138 0 202100 -20.658138 -20.658138 -0.00017644783 -0.00036338231 0.00021052903 -0.0003764902 -20.658138 0 202200 -20.658138 -20.658138 -2.98745e-05 -4.1754529e-05 -9.7199521e-06 -3.8149019e-05 -20.658138 0 202300 -20.658138 -20.658138 2.0760286e-06 1.9478669e-06 -2.2629718e-06 6.5431907e-06 -20.658138 0 202400 -20.658138 -20.658138 6.1709441e-08 7.608338e-08 -3.5374092e-08 1.4441904e-07 -20.658138 0 202500 -20.658138 -20.658138 8.8518585e-10 5.8235293e-10 1.6928876e-11 2.0562757e-09 -20.658138 0 202513 -20.658138 -20.658138 -2.7099436e-10 -7.0541973e-10 -2.367692e-10 1.2920585e-10 -20.658138 0 Loop time of 1.58127 on 1 procs for 967 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6568018319 -20.6581375935 -20.6581375935 Force two-norm initial, final = 0.194076 1.18563e-12 Force max component initial, final = 0.187526 8.99898e-13 Final line search alpha, max atom move = 1 8.99898e-13 Iterations, force evaluations = 967 1933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3033 | 1.3033 | 1.3033 | 0.0 | 82.42 Neigh | 0.048047 | 0.048047 | 0.048047 | 0.0 | 3.04 Comm | 0.057808 | 0.057808 | 0.057808 | 0.0 | 3.66 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.02 Modify | 0.0011353 | 0.0011353 | 0.0011353 | 0.0 | 0.07 Other | | 0.1707 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54319 ave 54319 max 54319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54319 Ave neighs/atom = 468.267 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 : 202513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202513 -20.670903 -20.670903 -52.382674 2.2763014 0.39089227 -159.81522 -20.670903 0 202600 -20.672483 -20.672483 -0.88292318 -1.1459292 -1.3393882 -0.16345217 -20.672483 0 202700 -20.672515 -20.672515 -0.18246544 0.20706835 -0.67548167 -0.078982987 -20.672515 0 202800 -20.672517 -20.672517 -0.26986551 0.0080935809 -0.77118867 -0.046501424 -20.672517 0 202900 -20.672517 -20.672517 -0.037595242 -0.031723589 -0.049023245 -0.032038891 -20.672517 0 203000 -20.672517 -20.672517 1.8390011e-05 0.00054808528 3.0117068e-05 -0.00052303232 -20.672517 0 203100 -20.672517 -20.672517 1.3160175e-05 -0.00028065605 1.2308377e-05 0.0003078282 -20.672517 0 203200 -20.672517 -20.672517 -4.0337594e-06 6.5393689e-06 -4.2969385e-06 -1.4343709e-05 -20.672517 0 203300 -20.672517 -20.672517 -3.5118795e-08 -9.6868197e-08 -1.7477569e-07 1.662875e-07 -20.672517 0 203400 -20.672517 -20.672517 1.7176731e-09 5.9067436e-09 1.1847407e-09 -1.9384649e-09 -20.672517 0 203436 -20.672517 -20.672517 -2.8145164e-09 -6.7969182e-09 -5.5277846e-10 -1.0938527e-09 -20.672517 0 Loop time of 1.50606 on 1 procs for 923 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6709028798 -20.6725169087 -20.6725169087 Force two-norm initial, final = 0.211073 8.85618e-12 Force max component initial, final = 0.203892 8.66563e-12 Final line search alpha, max atom move = 1 8.66563e-12 Iterations, force evaluations = 923 1845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2415 | 1.2415 | 1.2415 | 0.0 | 82.44 Neigh | 0.047329 | 0.047329 | 0.047329 | 0.0 | 3.14 Comm | 0.054764 | 0.054764 | 0.054764 | 0.0 | 3.64 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.07 Other | | 0.1612 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54391 ave 54391 max 54391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54391 Ave neighs/atom = 468.888 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 : 203436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203436 -20.686272 -20.686272 -55.703456 -1.8926652 1.6190586 -166.83676 -20.686272 0 203500 -20.688027 -20.688027 0.66688331 -0.93233394 2.4586344 0.47434947 -20.688027 0 203600 -20.688075 -20.688075 -0.19106602 0.27720189 1.009206 -1.8596059 -20.688075 0 203700 -20.688075 -20.688075 -0.011540877 -0.016435772 -0.045058195 0.026871335 -20.688075 0 203800 -20.688075 -20.688075 -0.00050886112 -0.048796138 0.06270086 -0.015431305 -20.688075 0 203900 -20.688075 -20.688075 -0.0088971761 -0.016100659 -0.0047365679 -0.0058543011 -20.688075 0 204000 -20.688075 -20.688075 0.00012857851 0.00013933971 0.00010402897 0.00014236686 -20.688075 0 204100 -20.688075 -20.688075 -2.2665899e-05 -2.1242367e-05 -2.7033573e-05 -1.9721757e-05 -20.688075 0 204189 -20.688075 -20.688075 -3.0053797e-07 1.5694617e-07 -1.0987154e-06 4.0155301e-08 -20.688075 0 Loop time of 1.29145 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 = linesearch alpha is zero Energy initial, next-to-last, final = -20.6862717527 -20.688075281 -20.688075281 Force two-norm initial, final = 0.220482 2.49199e-09 Force max component initial, final = 0.212727 1.40018e-09 Final line search alpha, max atom move = 0.5 7.00092e-10 Iterations, force evaluations = 753 1503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0561 | 1.0561 | 1.0561 | 0.0 | 81.78 Neigh | 0.046587 | 0.046587 | 0.046587 | 0.0 | 3.61 Comm | 0.047259 | 0.047259 | 0.047259 | 0.0 | 3.66 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.07 Other | | 0.1404 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54439 ave 54439 max 54439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54439 Ave neighs/atom = 469.302 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 : 204189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204189 -20.702159 -20.702159 -56.648125 -8.1891262 4.1515757 -165.90683 -20.702159 0 204200 -20.703632 -20.703632 9.2088788 14.56892 11.917203 1.1405136 -20.703632 0 204300 -20.703963 -20.703963 -1.0058752 -0.56289176 -1.2747439 -1.1799899 -20.703963 0 204400 -20.70397 -20.70397 1.145043 0.78365784 1.7112711 0.94020019 -20.70397 0 204500 -20.703971 -20.703971 0.062846857 0.3105903 0.32129672 -0.44334645 -20.703971 0 204600 -20.703971 -20.703971 0.027273234 -0.0098117335 0.081040857 0.010590578 -20.703971 0 204700 -20.703971 -20.703971 0.022686834 0.032857471 0.00079787915 0.034405153 -20.703971 0 204800 -20.703971 -20.703971 0.0011498634 -0.00039036792 0.0065293983 -0.0026894403 -20.703971 0 204900 -20.703971 -20.703971 0.010887129 0.010560838 0.010812706 0.011287842 -20.703971 0 205000 -20.703971 -20.703971 -4.9394854e-05 -0.00018658227 0.00023932987 -0.00020093217 -20.703971 0 205100 -20.703971 -20.703971 8.7442319e-06 3.3514321e-05 5.2751687e-05 -6.0033312e-05 -20.703971 0 205200 -20.703971 -20.703971 2.1801986e-05 5.0052124e-05 1.2558421e-05 2.795412e-06 -20.703971 0 205246 -20.703971 -20.703971 -3.5527963e-08 1.7261124e-07 -8.7989537e-07 6.0070024e-07 -20.703971 0 Loop time of 1.69606 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7021590744 -20.7039708338 -20.7039708338 Force two-norm initial, final = 0.219653 4.89405e-08 Force max component initial, final = 0.211417 1.45135e-08 Final line search alpha, max atom move = 0.5 7.25677e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4132 | 1.4132 | 1.4132 | 0.0 | 83.32 Neigh | 0.038212 | 0.038212 | 0.038212 | 0.0 | 2.25 Comm | 0.061024 | 0.061024 | 0.061024 | 0.0 | 3.60 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.02 Modify | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 0.07 Other | | 0.1821 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54433 ave 54433 max 54433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54433 Ave neighs/atom = 469.25 Neighbor list builds = 35 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 : 205246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205246 -20.717284 -20.717284 -52.695462 -15.278164 8.9786505 -151.78687 -20.717284 0 205300 -20.718778 -20.718778 -12.845545 3.7096845 -15.846993 -26.399326 -20.718778 0 205400 -20.718823 -20.718823 0.3923918 0.66440444 0.3060636 0.20670734 -20.718823 0 205500 -20.718823 -20.718823 0.23928185 0.014827195 0.28374207 0.4192763 -20.718823 0 205600 -20.718823 -20.718823 -0.0020807594 -0.0014235475 -0.00031811143 -0.0045006193 -20.718823 0 205700 -20.718823 -20.718823 0.011765631 0.010221527 0.02044985 0.0046255148 -20.718823 0 205786 -20.718823 -20.718823 -3.7472443e-06 -2.7867086e-05 2.6534364e-05 -9.9090108e-06 -20.718823 0 Loop time of 0.880384 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 = -20.7172839693 -20.7188233487 -20.7188233487 Force two-norm initial, final = 0.202098 8.62341e-08 Force max component initial, final = 0.193313 3.54701e-08 Final line search alpha, max atom move = 0.5 1.7735e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71553 | 0.71553 | 0.71553 | 0.0 | 81.27 Neigh | 0.040553 | 0.040553 | 0.040553 | 0.0 | 4.61 Comm | 0.032244 | 0.032244 | 0.032244 | 0.0 | 3.66 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.07 Other | | 0.09134 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54542 ave 54542 max 54542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54542 Ave neighs/atom = 470.19 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 : 205786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205786 -20.729787 -20.729787 -43.50453 -23.277059 15.108457 -122.34499 -20.729787 0 205800 -20.730588 -20.730588 -4.6970285 23.705833 -29.354081 -8.4428367 -20.730588 0 205900 -20.730778 -20.730778 0.53075998 0.97075476 -0.75926432 1.3807895 -20.730778 0 206000 -20.730779 -20.730779 -0.19100531 0.36795235 -0.59200351 -0.34896477 -20.730779 0 206100 -20.73078 -20.73078 0.061289387 0.32063269 -0.29759352 0.16082899 -20.73078 0 206200 -20.73078 -20.73078 -0.063529783 0.0095298049 -0.10162443 -0.098494722 -20.73078 0 206300 -20.73078 -20.73078 -8.9056676e-05 -0.0014806267 6.4620464e-05 0.0011488363 -20.73078 0 206400 -20.73078 -20.73078 -2.4261398e-05 1.4308814e-05 -3.5379093e-05 -5.1713917e-05 -20.73078 0 206498 -20.73078 -20.73078 1.2349802e-08 1.0891843e-08 1.2901126e-08 1.3256437e-08 -20.73078 0 Loop time of 1.14742 on 1 procs for 712 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7297872278 -20.730779909 -20.730779909 Force two-norm initial, final = 0.165746 9.18507e-11 Force max component initial, final = 0.155738 2.2787e-11 Final line search alpha, max atom move = 0.5 1.13935e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94712 | 0.94712 | 0.94712 | 0.0 | 82.54 Neigh | 0.037753 | 0.037753 | 0.037753 | 0.0 | 3.29 Comm | 0.041412 | 0.041412 | 0.041412 | 0.0 | 3.61 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.07 Other | | 0.1202 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54542 ave 54542 max 54542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54542 Ave neighs/atom = 470.19 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 : 206498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206498 -20.73768 -20.73768 -27.702427 -30.316363 22.629107 -75.420025 -20.73768 0 206500 -20.737704 -20.737704 -10.941365 -12.58149 -19.184196 -1.0584094 -20.737704 0 206600 -20.73806 -20.73806 -0.28383667 -0.65695232 -0.65435703 0.45979933 -20.73806 0 206700 -20.738062 -20.738062 -0.035230985 -0.024581213 -0.25450125 0.17338951 -20.738062 0 206800 -20.738062 -20.738062 -0.033208728 0.049077039 -0.10227591 -0.046427315 -20.738062 0 206900 -20.738062 -20.738062 0.01081609 0.0095303311 0.014400371 0.0085175685 -20.738062 0 207000 -20.738062 -20.738062 5.0830897e-05 -0.0004983149 0.00034860292 0.00030220467 -20.738062 0 207100 -20.738062 -20.738062 -1.6727177e-05 -3.1477562e-05 -1.5959042e-05 -2.7449284e-06 -20.738062 0 207200 -20.738062 -20.738062 -3.2651803e-08 -6.9437474e-08 -1.794223e-08 -1.0575704e-08 -20.738062 0 207208 -20.738062 -20.738062 2.6859034e-10 -1.5973961e-08 8.9922778e-09 7.7874539e-09 -20.738062 0 Loop time of 1.13284 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 = linesearch alpha is zero Energy initial, next-to-last, final = -20.7376799112 -20.7380615783 -20.7380615783 Force two-norm initial, final = 0.11095 4.13858e-11 Force max component initial, final = 0.0959675 2.0323e-11 Final line search alpha, max atom move = 0.5 1.01615e-11 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94118 | 0.94118 | 0.94118 | 0.0 | 83.08 Neigh | 0.030433 | 0.030433 | 0.030433 | 0.0 | 2.69 Comm | 0.040568 | 0.040568 | 0.040568 | 0.0 | 3.58 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.07 Other | | 0.1197 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54542 ave 54542 max 54542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54542 Ave neighs/atom = 470.19 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207208 -20.739798 -20.739798 -7.4982181 -34.623166 30.565542 -18.437031 -20.739798 0 207300 -20.739841 -20.739841 1.231593 1.5545012 1.0162496 1.1240281 -20.739841 0 207400 -20.739842 -20.739842 0.43336851 0.67049258 0.84163948 -0.21202654 -20.739842 0 207500 -20.739842 -20.739842 0.49075755 0.42223172 0.62658388 0.42345706 -20.739842 0 207600 -20.739843 -20.739843 0.0050997463 0.0022842917 0.0060750148 0.0069399323 -20.739843 0 207700 -20.739843 -20.739843 -0.00023678248 -0.00078014734 0.00066679724 -0.00059699733 -20.739843 0 207800 -20.739843 -20.739843 4.620251e-07 -7.1648002e-06 8.6763337e-07 7.6832421e-06 -20.739843 0 207841 -20.739843 -20.739843 -5.1470451e-06 -4.9852387e-06 -3.0010504e-06 -7.4548462e-06 -20.739843 0 Loop time of 1.00632 on 1 procs for 633 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7397978404 -20.7398426027 -20.7398426027 Force two-norm initial, final = 0.0638909 1.21339e-08 Force max component initial, final = 0.0440456 9.48371e-09 Final line search alpha, max atom move = 1 9.48371e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85459 | 0.85459 | 0.85459 | 0.0 | 84.92 Neigh | 0.00441 | 0.00441 | 0.00441 | 0.0 | 0.44 Comm | 0.036142 | 0.036142 | 0.036142 | 0.0 | 3.59 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.07 Other | | 0.1103 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54510 ave 54510 max 54510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54510 Ave neighs/atom = 469.914 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207841 -20.736622 -20.736622 11.395236 -35.548931 35.485267 34.249371 -20.736622 0 207900 -20.736713 -20.736713 -1.6134337 -2.9611025 -1.9116249 0.032426231 -20.736713 0 208000 -20.736715 -20.736715 -0.65400643 -0.43115851 -1.3386325 -0.19222828 -20.736715 0 208100 -20.736715 -20.736715 -0.059595932 0.05128319 -0.084664059 -0.14540693 -20.736715 0 208196 -20.736715 -20.736715 -2.9818556e-06 -2.2229712e-06 6.1888047e-06 -1.29114e-05 -20.736715 0 Loop time of 0.582635 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7366222813 -20.736715367 -20.736715367 Force two-norm initial, final = 0.0785935 5.32642e-07 Force max component initial, final = 0.0452206 1.21492e-07 Final line search alpha, max atom move = 0.5 6.07462e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48735 | 0.48735 | 0.48735 | 0.0 | 83.65 Neigh | 0.010685 | 0.010685 | 0.010685 | 0.0 | 1.83 Comm | 0.020884 | 0.020884 | 0.020884 | 0.0 | 3.58 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.07 Other | | 0.06322 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54407 ave 54407 max 54407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54407 Ave neighs/atom = 469.026 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 : 208196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208196 -20.72938 -20.72938 29.545198 6.0826641 2.0533419 80.499587 -20.72938 0 208200 -20.729466 -20.729466 -53.089844 -96.1654 -92.666546 29.562414 -20.729466 0 208300 -20.729739 -20.729739 -0.62405922 0.92517902 -0.026297121 -2.7710596 -20.729739 0 208400 -20.729742 -20.729742 -0.076467947 -0.27497061 0.061140014 -0.015573242 -20.729742 0 208500 -20.729742 -20.729742 -0.0013671601 0.0057564133 -0.023264727 0.013406834 -20.729742 0 208600 -20.729742 -20.729742 0.00038702434 -0.00082982798 -0.0019172673 0.0039081683 -20.729742 0 208700 -20.729742 -20.729742 0.00030745627 -0.00038582879 -0.00012006091 0.0014282585 -20.729742 0 208800 -20.729742 -20.729742 4.1236087e-05 -8.1654728e-06 2.2076451e-06 0.00012966609 -20.729742 0 208900 -20.729742 -20.729742 -1.1996128e-06 7.7733936e-05 -6.468894e-05 -1.6643834e-05 -20.729742 0 209000 -20.729742 -20.729742 6.3154106e-06 5.8449661e-06 5.1713735e-06 7.9298923e-06 -20.729742 0 209100 -20.729742 -20.729742 -7.524358e-07 -1.1346634e-06 -1.1399526e-06 1.7308627e-08 -20.729742 0 209140 -20.729742 -20.729742 5.6253237e-08 2.8394132e-07 7.8650834e-08 -1.9383244e-07 -20.729742 0 Loop time of 1.50594 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 = -20.7293795909 -20.7297420896 -20.7297420896 Force two-norm initial, final = 0.106817 4.75915e-10 Force max component initial, final = 0.10241 3.61313e-10 Final line search alpha, max atom move = 1 3.61313e-10 Iterations, force evaluations = 944 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2744 | 1.2744 | 1.2744 | 0.0 | 84.63 Neigh | 0.01285 | 0.01285 | 0.01285 | 0.0 | 0.85 Comm | 0.053215 | 0.053215 | 0.053215 | 0.0 | 3.53 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 0.07 Other | | 0.1641 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54411 ave 54411 max 54411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54411 Ave neighs/atom = 469.06 Neighbor list builds = 11 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 : 209140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209140 -20.721855 -20.721855 29.771991 -29.691115 33.034796 85.972292 -20.721855 0 209200 -20.722273 -20.722273 -4.9808019 -7.7974604 0.89600488 -8.0409503 -20.722273 0 209300 -20.722285 -20.722285 0.28269074 0.66843045 0.045842723 0.13379904 -20.722285 0 209400 -20.722285 -20.722285 -0.0263626 0.021857002 -0.039815145 -0.061129659 -20.722285 0 209457 -20.722285 -20.722285 -0.00064572387 -0.0026005643 -0.00051132139 0.0011747141 -20.722285 0 Loop time of 0.551574 on 1 procs for 317 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.721855212 -20.7222850281 -20.7222850281 Force two-norm initial, final = 0.127222 4.78042e-06 Force max component initial, final = 0.109397 3.31059e-06 Final line search alpha, max atom move = 1 3.31059e-06 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43624 | 0.43624 | 0.43624 | 0.0 | 79.09 Neigh | 0.036396 | 0.036396 | 0.036396 | 0.0 | 6.60 Comm | 0.020718 | 0.020718 | 0.020718 | 0.0 | 3.76 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.07 Other | | 0.05777 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54341 ave 54341 max 54341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54341 Ave neighs/atom = 468.457 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 : 209457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209457 -20.71319 -20.71319 36.022351 -25.372239 31.278396 102.1609 -20.71319 0 209500 -20.713729 -20.713729 -0.32425678 -0.56853642 0.26172654 -0.66596046 -20.713729 0 209600 -20.713756 -20.713756 0.046879852 -0.26545537 0.30337128 0.10272365 -20.713756 0 209700 -20.713756 -20.713756 0.017395797 -0.014646058 0.050131177 0.016702272 -20.713756 0 209800 -20.713756 -20.713756 0.015549524 0.012207571 0.023497967 0.010943035 -20.713756 0 209900 -20.713756 -20.713756 -0.00026297417 0.0022643713 -0.0064248899 0.003371596 -20.713756 0 210000 -20.713756 -20.713756 2.9296244e-05 -2.0274061e-05 -6.4161519e-07 0.00010880441 -20.713756 0 210100 -20.713756 -20.713756 8.3395062e-07 -1.6872361e-06 1.0732645e-06 3.1158235e-06 -20.713756 0 210163 -20.713756 -20.713756 1.4130143e-09 4.5023717e-08 -5.7003615e-08 1.6218941e-08 -20.713756 0 Loop time of 1.1005 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 = -20.7131896371 -20.7137556953 -20.7137556953 Force two-norm initial, final = 0.144553 6.11262e-10 Force max component initial, final = 0.130028 1.31085e-10 Final line search alpha, max atom move = 0.5 6.55427e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91812 | 0.91812 | 0.91812 | 0.0 | 83.43 Neigh | 0.023628 | 0.023628 | 0.023628 | 0.0 | 2.15 Comm | 0.039454 | 0.039454 | 0.039454 | 0.0 | 3.59 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.07 Other | | 0.1183 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54289 ave 54289 max 54289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54289 Ave neighs/atom = 468.009 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 : 210163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210163 -20.704857 -20.704857 35.06097 -21.890446 27.134583 99.938772 -20.704857 0 210200 -20.705365 -20.705365 -0.87464609 -1.1750963 -2.2293953 0.78055334 -20.705365 0 210300 -20.705399 -20.705399 0.0012450304 -0.038242306 0.010951373 0.031026024 -20.705399 0 210400 -20.705399 -20.705399 0.090211641 0.095218327 0.13619292 0.039223674 -20.705399 0 210500 -20.705399 -20.705399 0.0022535506 0.00042399472 0.0072787608 -0.00094210371 -20.705399 0 210518 -20.705399 -20.705399 3.5288073e-07 -1.3044187e-06 1.0846115e-07 2.2545997e-06 -20.705399 0 Loop time of 0.589567 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7048568968 -20.7053994 -20.7053994 Force two-norm initial, final = 0.139529 1.93194e-07 Force max component initial, final = 0.127236 4.86771e-08 Final line search alpha, max atom move = 0.5 2.43386e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4801 | 0.4801 | 0.4801 | 0.0 | 81.43 Neigh | 0.025984 | 0.025984 | 0.025984 | 0.0 | 4.41 Comm | 0.021538 | 0.021538 | 0.021538 | 0.0 | 3.65 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.07 Other | | 0.06143 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54309 ave 54309 max 54309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54309 Ave neighs/atom = 468.181 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 : 210518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210518 -20.697571 -20.697571 31.250039 -17.886588 22.242031 89.394675 -20.697571 0 210600 -20.697998 -20.697998 0.043504093 -1.4284604 0.17451513 1.3844575 -20.697998 0 210700 -20.698001 -20.698001 0.018390312 -0.010724954 0.077577314 -0.011681425 -20.698001 0 210800 -20.698001 -20.698001 -0.041271107 -0.03163798 -0.013580312 -0.078595029 -20.698001 0 210900 -20.698001 -20.698001 0.019033004 -0.064898397 0.049166102 0.072831308 -20.698001 0 211000 -20.698001 -20.698001 0.00024045603 0.0013157849 -0.0014949392 0.00090052234 -20.698001 0 211076 -20.698001 -20.698001 -0.00079985912 -0.00088098981 -0.00063474429 -0.00088384326 -20.698001 0 Loop time of 0.905494 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 = -20.6975712088 -20.6980009778 -20.6980009778 Force two-norm initial, final = 0.123719 1.81893e-06 Force max component initial, final = 0.113845 1.12554e-06 Final line search alpha, max atom move = 1 1.12554e-06 Iterations, force evaluations = 558 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75134 | 0.75134 | 0.75134 | 0.0 | 82.98 Neigh | 0.023598 | 0.023598 | 0.023598 | 0.0 | 2.61 Comm | 0.032504 | 0.032504 | 0.032504 | 0.0 | 3.59 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.07 Other | | 0.09731 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54262 ave 54262 max 54262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54262 Ave neighs/atom = 467.776 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 : 211076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211076 -20.691713 -20.691713 25.504184 -13.435385 17.431846 72.516092 -20.691713 0 211100 -20.691972 -20.691972 -0.38958816 -3.5644602 2.2025803 0.19311542 -20.691972 0 211200 -20.691997 -20.691997 0.36472552 0.60278958 0.096200553 0.39518642 -20.691997 0 211300 -20.691998 -20.691998 -0.53904375 -0.2569349 -0.38123269 -0.97896366 -20.691998 0 211400 -20.691998 -20.691998 0.16187938 0.01053586 0.24406067 0.23104161 -20.691998 0 211500 -20.691998 -20.691998 -0.0035269753 -0.00075340177 -0.023039104 0.01321158 -20.691998 0 211600 -20.691998 -20.691998 4.0835192e-05 -7.4684613e-05 6.4672354e-05 0.00013251784 -20.691998 0 211700 -20.691998 -20.691998 1.5646358e-05 8.7691714e-06 1.7554686e-05 2.0615216e-05 -20.691998 0 211757 -20.691998 -20.691998 -8.8031145e-07 3.6202043e-06 1.5174706e-06 -7.7786092e-06 -20.691998 0 Loop time of 1.07484 on 1 procs for 681 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6917126037 -20.6919979216 -20.6919979216 Force two-norm initial, final = 0.0999445 1.13739e-08 Force max component initial, final = 0.0923743 9.90852e-09 Final line search alpha, max atom move = 1 9.90852e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89499 | 0.89499 | 0.89499 | 0.0 | 83.27 Neigh | 0.026205 | 0.026205 | 0.026205 | 0.0 | 2.44 Comm | 0.038768 | 0.038768 | 0.038768 | 0.0 | 3.61 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.07 Other | | 0.1139 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54293 ave 54293 max 54293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54293 Ave neighs/atom = 468.043 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 : 211757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211757 -20.687462 -20.687462 18.494857 -9.7394739 12.229728 52.994318 -20.687462 0 211800 -20.687611 -20.687611 -1.1533798 -2.7053207 -0.63658095 -0.1182379 -20.687611 0 211900 -20.687616 -20.687616 -0.024719487 -0.041300254 -0.058504436 0.025646227 -20.687616 0 212000 -20.687616 -20.687616 -0.010172168 -0.054592145 0.037704483 -0.013628842 -20.687616 0 212100 -20.687616 -20.687616 -0.0030974492 -0.0018284005 -0.0050064991 -0.002457448 -20.687616 0 212200 -20.687616 -20.687616 0.00065356223 -0.00038431413 -0.00034233338 0.0026873342 -20.687616 0 212300 -20.687616 -20.687616 4.9900703e-06 -5.3545723e-06 -1.3425767e-05 3.375055e-05 -20.687616 0 212400 -20.687616 -20.687616 1.1261521e-07 -6.369522e-06 2.2152285e-06 4.4921392e-06 -20.687616 0 212500 -20.687616 -20.687616 -1.2280334e-07 -1.0150482e-08 7.4054928e-08 -4.3231445e-07 -20.687616 0 212600 -20.687616 -20.687616 -9.9752672e-08 -1.8324443e-07 -1.9676669e-07 8.0753108e-08 -20.687616 0 212700 -20.687616 -20.687616 -1.39136e-07 -8.6191574e-08 -4.2982937e-08 -2.882335e-07 -20.687616 0 212747 -20.687616 -20.687616 2.8163086e-08 7.1823227e-08 -5.5951547e-08 6.8617578e-08 -20.687616 0 Loop time of 1.5818 on 1 procs for 990 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6874620499 -20.6876163454 -20.6876163454 Force two-norm initial, final = 0.0728717 2.4537e-10 Force max component initial, final = 0.0675214 9.153e-11 Final line search alpha, max atom move = 1 9.153e-11 Iterations, force evaluations = 990 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3368 | 1.3368 | 1.3368 | 0.0 | 84.51 Neigh | 0.01474 | 0.01474 | 0.01474 | 0.0 | 0.93 Comm | 0.056359 | 0.056359 | 0.056359 | 0.0 | 3.56 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.02 Modify | 0.0011315 | 0.0011315 | 0.0011315 | 0.0 | 0.07 Other | | 0.1726 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54250 ave 54250 max 54250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54250 Ave neighs/atom = 467.672 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 : 212747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212747 -20.68491 -20.68491 10.925403 -6.089251 7.0839884 31.78147 -20.68491 0 212800 -20.684965 -20.684965 -0.1133839 -0.98929582 0.98029339 -0.33114929 -20.684965 0 212900 -20.684967 -20.684967 0.55819972 0.41574711 0.25736298 1.0014891 -20.684967 0 213000 -20.684967 -20.684967 -0.08278152 -0.080140009 0.056303958 -0.22450851 -20.684967 0 213100 -20.684968 -20.684968 0.013577512 0.23014897 -0.14828389 -0.041132546 -20.684968 0 213200 -20.684968 -20.684968 0.00097882294 0.00016467527 -0.0023691483 0.0051409419 -20.684968 0 213300 -20.684968 -20.684968 4.1032619e-06 -4.6305043e-05 1.4968586e-05 4.3646242e-05 -20.684968 0 213308 -20.684968 -20.684968 1.734502e-06 -2.3533707e-05 1.2382307e-05 1.6354906e-05 -20.684968 0 Loop time of 0.921047 on 1 procs for 561 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.684909877 -20.684967534 -20.684967534 Force two-norm initial, final = 0.0437331 4.37184e-08 Force max component initial, final = 0.0405002 2.99934e-08 Final line search alpha, max atom move = 1 2.99934e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78036 | 0.78036 | 0.78036 | 0.0 | 84.73 Neigh | 0.0044408 | 0.0044408 | 0.0044408 | 0.0 | 0.48 Comm | 0.03302 | 0.03302 | 0.03302 | 0.0 | 3.59 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.08 Other | | 0.1024 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54276 ave 54276 max 54276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54276 Ave neighs/atom = 467.897 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 : 213308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213308 -20.684082 -20.684082 3.5448461 -2.0305574 2.2879432 10.377153 -20.684082 0 213400 -20.684091 -20.684091 -0.019895076 -0.01774664 0.026721066 -0.068659653 -20.684091 0 213500 -20.684091 -20.684091 0.0037455467 -0.012968353 -0.0060090821 0.030214075 -20.684091 0 213590 -20.684091 -20.684091 0.0021760673 -0.0029341544 -0.0017125919 0.011174948 -20.684091 0 Loop time of 0.446132 on 1 procs for 282 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 = -20.6840824335 -20.6840907079 -20.6840907079 Force two-norm initial, final = 0.0144417 1.51477e-05 Force max component initial, final = 0.0132253 1.4242e-05 Final line search alpha, max atom move = 1 1.4242e-05 Iterations, force evaluations = 282 563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37732 | 0.37732 | 0.37732 | 0.0 | 84.58 Neigh | 0.003967 | 0.003967 | 0.003967 | 0.0 | 0.89 Comm | 0.015829 | 0.015829 | 0.015829 | 0.0 | 3.55 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.08 Other | | 0.04864 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54290 ave 54290 max 54290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54290 Ave neighs/atom = 468.017 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213590 -20.684985 -20.684985 -3.3255227 2.0890878 -2.0074677 -10.058188 -20.684985 0 213600 -20.684992 -20.684992 -1.2762838 -4.2074442 -1.0506557 1.4292484 -20.684992 0 213700 -20.684993 -20.684993 0.28350042 0.17275904 0.24268446 0.43505778 -20.684993 0 213800 -20.684993 -20.684993 0.10267692 0.1181316 0.1215374 0.068361753 -20.684993 0 213900 -20.684993 -20.684993 0.061859544 0.21063984 0.10106005 -0.12612126 -20.684993 0 214000 -20.684993 -20.684993 -2.827355e-05 0.0011201591 0.00019908367 -0.0014040634 -20.684993 0 214100 -20.684993 -20.684993 -0.0012922621 -0.0021133322 -0.0012844859 -0.00047896809 -20.684993 0 214124 -20.684993 -20.684993 0.00065281777 0.0015533486 0.0011382543 -0.00073314955 -20.684993 0 Loop time of 0.853716 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 = -20.6849854706 -20.6849932357 -20.6849932357 Force two-norm initial, final = 0.0139628 2.64291e-06 Force max component initial, final = 0.0128192 1.97967e-06 Final line search alpha, max atom move = 1 1.97967e-06 Iterations, force evaluations = 534 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72782 | 0.72782 | 0.72782 | 0.0 | 85.25 Neigh | 0.001827 | 0.001827 | 0.001827 | 0.0 | 0.21 Comm | 0.03009 | 0.03009 | 0.03009 | 0.0 | 3.52 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.08 Other | | 0.09317 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54248 ave 54248 max 54248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54248 Ave neighs/atom = 467.655 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 : 214124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214124 -20.687614 -20.687614 -10.682817 5.7549494 -6.8836051 -30.919794 -20.687614 0 214200 -20.68767 -20.68767 0.61465952 1.7928065 -0.50209419 0.55326625 -20.68767 0 214300 -20.68767 -20.68767 -0.37256809 -0.25456121 -0.44769204 -0.41545102 -20.68767 0 214400 -20.68767 -20.68767 0.07980792 -0.002333261 0.073448447 0.16830857 -20.68767 0 214500 -20.68767 -20.68767 -0.068086102 -0.05464826 -0.08638531 -0.063224736 -20.68767 0 214600 -20.68767 -20.68767 -0.014619097 5.2186398e-05 -0.018457703 -0.025451776 -20.68767 0 214700 -20.68767 -20.68767 -0.00022817116 -0.003355508 0.015175815 -0.012504821 -20.68767 0 214800 -20.68767 -20.68767 0.003926715 0.0088174702 0.0021255557 0.00083711893 -20.68767 0 214863 -20.68767 -20.68767 -0.0015323638 -6.4627876e-05 0.00020978938 -0.004742253 -20.68767 0 Loop time of 1.17241 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 = -20.6876140078 -20.6876700714 -20.6876700714 Force two-norm initial, final = 0.0424534 6.17984e-06 Force max component initial, final = 0.0394061 6.04388e-06 Final line search alpha, max atom move = 1 6.04388e-06 Iterations, force evaluations = 739 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99184 | 0.99184 | 0.99184 | 0.0 | 84.60 Neigh | 0.011627 | 0.011627 | 0.011627 | 0.0 | 0.99 Comm | 0.041443 | 0.041443 | 0.041443 | 0.0 | 3.53 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.07 Other | | 0.1265 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54275 ave 54275 max 54275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54275 Ave neighs/atom = 467.888 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 : 214863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214863 -20.691937 -20.691937 -16.854809 9.422625 -10.805792 -49.18126 -20.691937 0 214900 -20.692073 -20.692073 0.52652291 -1.9789236 2.8136676 0.74482475 -20.692073 0 215000 -20.692082 -20.692082 -0.27135188 -0.23295328 -0.66181232 0.080709968 -20.692082 0 215100 -20.692082 -20.692082 0.025787542 0.036214853 0.074539416 -0.033391643 -20.692082 0 215200 -20.692082 -20.692082 0.0012591334 0.0057838153 0.010125459 -0.012131874 -20.692082 0 215300 -20.692082 -20.692082 -0.00028973723 0.0052618332 -0.00392762 -0.0022034249 -20.692082 0 215356 -20.692082 -20.692082 -0.0045393729 -0.006234641 -0.0027918713 -0.0045916064 -20.692082 0 Loop time of 0.803976 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 = -20.6919370652 -20.6920823854 -20.6920823854 Force two-norm initial, final = 0.0675889 1.09149e-05 Force max component initial, final = 0.0626734 7.94346e-06 Final line search alpha, max atom move = 1 7.94346e-06 Iterations, force evaluations = 493 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6712 | 0.6712 | 0.6712 | 0.0 | 83.49 Neigh | 0.017491 | 0.017491 | 0.017491 | 0.0 | 2.18 Comm | 0.028609 | 0.028609 | 0.028609 | 0.0 | 3.56 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.07 Other | | 0.086 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54243 ave 54243 max 54243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54243 Ave neighs/atom = 467.612 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 : 215356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215356 -20.697848 -20.697848 -23.277884 12.540885 -15.713622 -66.660914 -20.697848 0 215400 -20.698105 -20.698105 1.3977223 4.6070662 -5.7945377 5.3806385 -20.698105 0 215500 -20.698115 -20.698115 -0.34874107 -0.83084787 -0.4288671 0.21349175 -20.698115 0 215600 -20.698115 -20.698115 -0.033503995 0.30520088 -0.018645411 -0.38706745 -20.698115 0 215700 -20.698116 -20.698116 0.075161451 0.25248202 0.052475302 -0.079472966 -20.698116 0 215800 -20.698116 -20.698116 0.00023879868 0.025336075 -0.0017103345 -0.022909345 -20.698116 0 215900 -20.698116 -20.698116 -0.0022270245 -0.0042926333 -0.0037692532 0.0013808129 -20.698116 0 216000 -20.698116 -20.698116 0.00015461232 0.00065599115 0.0008423401 -0.0010344943 -20.698116 0 216100 -20.698116 -20.698116 -0.00015689885 -0.00017324373 -0.00013903133 -0.00015842149 -20.698116 0 216182 -20.698116 -20.698116 8.9473172e-08 -1.2950822e-08 2.5431592e-07 2.7054417e-08 -20.698116 0 Loop time of 1.34038 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6978479057 -20.6981158103 -20.6981158103 Force two-norm initial, final = 0.0917962 4.24521e-10 Force max component initial, final = 0.0849347 3.23971e-10 Final line search alpha, max atom move = 0.5 1.61985e-10 Iterations, force evaluations = 826 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1299 | 1.1299 | 1.1299 | 0.0 | 84.30 Neigh | 0.015599 | 0.015599 | 0.015599 | 0.0 | 1.16 Comm | 0.047759 | 0.047759 | 0.047759 | 0.0 | 3.56 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.02 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.07 Other | | 0.1459 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54274 ave 54274 max 54274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54274 Ave neighs/atom = 467.879 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216182 -20.705144 -20.705144 -28.097424 15.774651 -19.96789 -80.099032 -20.705144 0 216200 -20.705488 -20.705488 1.8263106 1.565226 1.2581123 2.6555936 -20.705488 0 216300 -20.705544 -20.705544 -0.32745301 -0.70233886 -0.25905817 -0.020961995 -20.705544 0 216400 -20.705544 -20.705544 -0.24883441 -0.55900092 -0.18886632 0.001363997 -20.705544 0 216500 -20.705544 -20.705544 -0.039570408 -0.22902106 -0.0061152503 0.11642509 -20.705544 0 216600 -20.705544 -20.705544 -0.0012586243 -0.0079426006 -0.0032288011 0.0073955287 -20.705544 0 216700 -20.705544 -20.705544 -3.8021645e-05 7.9534193e-05 -6.7403418e-05 -0.00012619571 -20.705544 0 216800 -20.705544 -20.705544 -5.7106423e-08 -1.8393982e-09 -1.2222781e-07 -4.7252057e-08 -20.705544 0 216859 -20.705544 -20.705544 5.2628168e-11 -1.2561692e-09 9.4266373e-10 4.7138994e-10 -20.705544 0 Loop time of 1.1197 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 = linesearch alpha is zero Energy initial, next-to-last, final = -20.705143758 -20.7055441827 -20.7055441827 Force two-norm initial, final = 0.110829 7.13571e-12 Force max component initial, final = 0.102034 2.16808e-12 Final line search alpha, max atom move = 0.5 1.08404e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92504 | 0.92504 | 0.92504 | 0.0 | 82.61 Neigh | 0.033917 | 0.033917 | 0.033917 | 0.0 | 3.03 Comm | 0.040551 | 0.040551 | 0.040551 | 0.0 | 3.62 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.07 Other | | 0.1192 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54307 ave 54307 max 54307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54307 Ave neighs/atom = 468.164 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 : 216859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216859 -20.713434 -20.713434 -31.245419 19.289276 -24.029084 -88.996448 -20.713434 0 216900 -20.713904 -20.713904 1.5104593 1.2944725 2.5830071 0.6538983 -20.713904 0 217000 -20.713934 -20.713934 -0.080253389 -0.19406539 -0.10765835 0.06096357 -20.713934 0 217100 -20.713934 -20.713934 -0.017719217 -0.011563059 -0.031848671 -0.0097459206 -20.713934 0 217200 -20.713934 -20.713934 -0.043540489 -0.12124996 -0.010701023 0.0013295101 -20.713934 0 217300 -20.713934 -20.713934 0.00026561724 0.00025421071 0.00021539974 0.00032724126 -20.713934 0 217400 -20.713934 -20.713934 7.1866185e-06 7.1701732e-06 9.6544824e-06 4.7351999e-06 -20.713934 0 217500 -20.713934 -20.713934 2.0116075e-08 2.1050479e-08 3.6112786e-08 3.1849594e-09 -20.713934 0 217571 -20.713934 -20.713934 -5.294121e-10 -2.6739255e-10 3.2049215e-10 -1.6413359e-09 -20.713934 0 Loop time of 1.14038 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 = -20.7134342725 -20.713934384 -20.713934384 Force two-norm initial, final = 0.124145 2.22618e-12 Force max component initial, final = 0.113338 2.09036e-12 Final line search alpha, max atom move = 1 2.09036e-12 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94814 | 0.94814 | 0.94814 | 0.0 | 83.14 Neigh | 0.029706 | 0.029706 | 0.029706 | 0.0 | 2.60 Comm | 0.041235 | 0.041235 | 0.041235 | 0.0 | 3.62 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.07 Other | | 0.1203 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54301 ave 54301 max 54301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54301 Ave neighs/atom = 468.112 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 : 217571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217571 -20.721986 -20.721986 -31.795521 22.87321 -27.421862 -90.837911 -20.721986 0 217600 -20.722466 -20.722466 2.2230971 0.75458751 3.599077 2.3156268 -20.722466 0 217700 -20.722507 -20.722507 -0.1126762 1.1088466 0.34279115 -1.7896663 -20.722507 0 217800 -20.722507 -20.722507 0.037618179 0.041244954 0.031272492 0.040337092 -20.722507 0 217900 -20.722507 -20.722507 -0.036859185 -0.041300594 -0.026083568 -0.043193393 -20.722507 0 218000 -20.722507 -20.722507 -0.0012109313 -0.0020540376 -0.00049597441 -0.001082782 -20.722507 0 218071 -20.722507 -20.722507 0.0025448904 0.0030309393 0.0022294153 0.0023743164 -20.722507 0 Loop time of 0.814243 on 1 procs for 500 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7219859977 -20.7225071362 -20.7225071362 Force two-norm initial, final = 0.128475 5.80365e-06 Force max component initial, final = 0.11565 3.85711e-06 Final line search alpha, max atom move = 1 3.85711e-06 Iterations, force evaluations = 500 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67333 | 0.67333 | 0.67333 | 0.0 | 82.69 Neigh | 0.023547 | 0.023547 | 0.023547 | 0.0 | 2.89 Comm | 0.029407 | 0.029407 | 0.029407 | 0.0 | 3.61 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.07 Other | | 0.08724 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54313 ave 54313 max 54313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54313 Ave neighs/atom = 468.216 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 : 218071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218071 -20.729606 -20.729606 -27.373133 26.468665 -29.766503 -78.821561 -20.729606 0 218100 -20.729968 -20.729968 -2.3028263 3.2153119 -8.7448355 -1.3789553 -20.729968 0 218200 -20.730009 -20.730009 -0.3097374 -2.3669676 1.7901128 -0.35235735 -20.730009 0 218300 -20.73001 -20.73001 -0.27530997 0.13557974 -0.37389877 -0.58761088 -20.73001 0 218400 -20.73001 -20.73001 -0.041411219 -0.042157737 -0.099633707 0.017557787 -20.73001 0 218500 -20.73001 -20.73001 -0.0050069297 -0.0060949017 -0.0056325572 -0.0032933303 -20.73001 0 218600 -20.73001 -20.73001 2.7208549e-05 -0.00083051542 -0.001183551 0.002095692 -20.73001 0 218700 -20.73001 -20.73001 0.00056836707 0.00043049121 0.00055810779 0.00071650222 -20.73001 0 218796 -20.73001 -20.73001 9.3356406e-06 1.5423477e-05 -1.6421311e-05 2.9004756e-05 -20.73001 0 Loop time of 1.16598 on 1 procs for 725 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7296059823 -20.7300100426 -20.7300100426 Force two-norm initial, final = 0.116036 7.64934e-08 Force max component initial, final = 0.100323 3.69191e-08 Final line search alpha, max atom move = 1 3.69191e-08 Iterations, force evaluations = 725 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96682 | 0.96682 | 0.96682 | 0.0 | 82.92 Neigh | 0.032482 | 0.032482 | 0.032482 | 0.0 | 2.79 Comm | 0.042248 | 0.042248 | 0.042248 | 0.0 | 3.62 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.07 Other | | 0.1235 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54289 ave 54289 max 54289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54289 Ave neighs/atom = 468.009 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 : 218796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218796 -20.734578 -20.734578 -17.656714 28.800009 -30.405065 -51.365085 -20.734578 0 218800 -20.734657 -20.734657 6.2565573 56.899035 3.9094856 -42.038849 -20.734657 0 218900 -20.734756 -20.734756 0.53646277 0.57216786 0.088421641 0.94879881 -20.734756 0 219000 -20.734757 -20.734757 -0.048605356 -0.077445093 0.074141182 -0.14251216 -20.734757 0 219100 -20.734757 -20.734757 -0.13978584 -0.26742762 0.013028488 -0.16495839 -20.734757 0 219200 -20.734757 -20.734757 -0.0014512331 -0.0017665169 0.0018176416 -0.004404824 -20.734757 0 219300 -20.734757 -20.734757 0.0027483412 -0.001273212 0.0062758865 0.003242349 -20.734757 0 219400 -20.734757 -20.734757 0.00078881809 0.0015771654 0.0013258931 -0.00053660418 -20.734757 0 219500 -20.734757 -20.734757 -0.00014498214 0.0022597412 0.00074205138 -0.003436739 -20.734757 0 219502 -20.734757 -20.734757 -2.1444429e-06 -1.3644716e-05 -3.5316173e-06 1.0743005e-05 -20.734757 0 Loop time of 1.10522 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 = -20.7345777116 -20.7347568436 -20.7347568436 Force two-norm initial, final = 0.086457 6.32754e-07 Force max component initial, final = 0.0653609 1.59325e-07 Final line search alpha, max atom move = 0.5 7.96623e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93135 | 0.93135 | 0.93135 | 0.0 | 84.27 Neigh | 0.014949 | 0.014949 | 0.014949 | 0.0 | 1.35 Comm | 0.03934 | 0.03934 | 0.03934 | 0.0 | 3.56 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.07 Other | | 0.1187 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54461 ave 54461 max 54461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54461 Ave neighs/atom = 469.491 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 : 219502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219502 -20.734987 -20.734987 -0.21357023 30.461289 -28.049392 -3.0526076 -20.734987 0 219600 -20.735009 -20.735009 0.058039078 0.10996894 0.26722058 -0.20307229 -20.735009 0 219700 -20.735009 -20.735009 -0.087963772 -0.16588361 -0.033871789 -0.06413592 -20.735009 0 219800 -20.735009 -20.735009 -0.006593606 0.0060647602 -0.011009109 -0.014836469 -20.735009 0 219860 -20.735009 -20.735009 8.7940885e-06 4.8205097e-05 9.0518417e-05 -0.00011234125 -20.735009 0 Loop time of 0.58058 on 1 procs for 358 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 = -20.7349870213 -20.7350093508 -20.7350093508 Force two-norm initial, final = 0.0531617 9.68329e-07 Force max component initial, final = 0.0387555 2.14616e-07 Final line search alpha, max atom move = 0.5 1.07308e-07 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49588 | 0.49588 | 0.49588 | 0.0 | 85.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020574 | 0.020574 | 0.020574 | 0.0 | 3.54 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.07 Other | | 0.06364 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54481 ave 54481 max 54481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54481 Ave neighs/atom = 469.664 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 : 219860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219860 -20.72959 -20.72959 21.210965 29.093274 -23.0634 57.603021 -20.72959 0 219900 -20.729794 -20.729794 -0.16617272 0.93302811 -0.68335187 -0.74819441 -20.729794 0 220000 -20.729804 -20.729804 -0.24154904 -0.26837263 -0.2156334 -0.24064111 -20.729804 0 220100 -20.729805 -20.729805 0.017692973 0.011203833 0.0019322222 0.039942865 -20.729805 0 220200 -20.729805 -20.729805 -0.0066160901 -0.012844386 0.014561517 -0.021565402 -20.729805 0 220300 -20.729805 -20.729805 0.00012005592 6.54707e-05 -0.00044778929 0.00074248636 -20.729805 0 220400 -20.729805 -20.729805 -0.00010547503 -0.00065938903 2.0377233e-05 0.00032258671 -20.729805 0 220500 -20.729805 -20.729805 -0.00072506185 -0.001319271 -0.0011569981 0.00030108352 -20.729805 0 220566 -20.729805 -20.729805 -5.7031724e-06 4.0887064e-06 -2.2539775e-05 1.3415517e-06 -20.729805 0 Loop time of 1.13337 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 = -20.7295903725 -20.7298046523 -20.7298046523 Force two-norm initial, final = 0.0899976 2.15223e-07 Force max component initial, final = 0.0732874 4.50435e-08 Final line search alpha, max atom move = 0.5 2.25218e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95774 | 0.95774 | 0.95774 | 0.0 | 84.50 Neigh | 0.01223 | 0.01223 | 0.01223 | 0.0 | 1.08 Comm | 0.040261 | 0.040261 | 0.040261 | 0.0 | 3.55 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.07 Other | | 0.1222 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54476 ave 54476 max 54476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54476 Ave neighs/atom = 469.621 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 : 220566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220566 -20.718765 -20.718765 42.996242 24.783557 -16.206391 120.41156 -20.718765 0 220600 -20.719521 -20.719521 -11.243265 -14.329956 -3.5264707 -15.87337 -20.719521 0 220700 -20.719572 -20.719572 0.76534126 2.4356842 0.377281 -0.51694146 -20.719572 0 220800 -20.719573 -20.719573 0.46674546 1.1030964 0.069124125 0.2280159 -20.719573 0 220900 -20.719573 -20.719573 0.0040530809 0.050317663 0.03205454 -0.07021296 -20.719573 0 221000 -20.719573 -20.719573 0.0010556628 0.0032452767 -0.002718939 0.0026406508 -20.719573 0 221100 -20.719573 -20.719573 0.00011124 9.1392233e-05 4.3118077e-05 0.00019920969 -20.719573 0 221140 -20.719573 -20.719573 0.00010978904 0.00011495301 0.00015262323 6.1790869e-05 -20.719573 0 Loop time of 0.955355 on 1 procs for 574 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7187648778 -20.7195726173 -20.7195726173 Force two-norm initial, final = 0.163949 2.61403e-07 Force max component initial, final = 0.153223 1.94292e-07 Final line search alpha, max atom move = 1 1.94292e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7768 | 0.7768 | 0.7768 | 0.0 | 81.31 Neigh | 0.043745 | 0.043745 | 0.043745 | 0.0 | 4.58 Comm | 0.034746 | 0.034746 | 0.034746 | 0.0 | 3.64 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.07 Other | | 0.09929 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54468 ave 54468 max 54468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54468 Ave neighs/atom = 469.552 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 : 221140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221140 -20.704417 -20.704417 58.746617 17.109908 -9.4825487 168.61249 -20.704417 0 221200 -20.705876 -20.705876 -4.9866091 1.0650222 -8.497699 -7.5271505 -20.705876 0 221300 -20.705904 -20.705904 -0.12378536 0.42309923 -0.24987724 -0.54457808 -20.705904 0 221400 -20.705905 -20.705905 -0.41490469 -0.46669063 -0.77701797 -0.0010054773 -20.705905 0 221500 -20.705905 -20.705905 0.013634282 0.031917831 -0.042775098 0.051760115 -20.705905 0 221600 -20.705905 -20.705905 0.000674239 0.0004130695 -1.1826665e-05 0.0016214742 -20.705905 0 221700 -20.705905 -20.705905 -1.0050835e-05 -6.5957507e-06 -1.175269e-05 -1.1804065e-05 -20.705905 0 221800 -20.705905 -20.705905 7.0984625e-07 1.1703062e-06 1.5821501e-06 -6.2291756e-07 -20.705905 0 221900 -20.705905 -20.705905 -7.4825106e-08 -7.3866345e-08 -1.7645416e-08 -1.3296356e-07 -20.705905 0 222000 -20.705905 -20.705905 2.7495424e-08 3.2757467e-08 7.3969057e-09 4.2331899e-08 -20.705905 0 222065 -20.705905 -20.705905 -2.9737477e-11 -2.1223778e-10 -1.7081295e-10 2.938383e-10 -20.705905 0 Loop time of 1.54417 on 1 procs for 925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7044171196 -20.7059046511 -20.7059046511 Force two-norm initial, final = 0.224651 6.62857e-13 Force max component initial, final = 0.21463 3.73998e-13 Final line search alpha, max atom move = 1 3.73998e-13 Iterations, force evaluations = 925 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2726 | 1.2726 | 1.2726 | 0.0 | 82.41 Neigh | 0.051208 | 0.051208 | 0.051208 | 0.0 | 3.32 Comm | 0.055655 | 0.055655 | 0.055655 | 0.0 | 3.60 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.07 Other | | 0.1634 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54473 ave 54473 max 54473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54473 Ave neighs/atom = 469.595 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 : 222065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222065 -20.688779 -20.688779 67.100993 9.0957466 -4.4602598 196.66749 -20.688779 0 222100 -20.690589 -20.690589 8.6136283 3.63477 12.298934 9.9071812 -20.690589 0 222200 -20.690697 -20.690697 0.62804551 1.3533097 -0.53079672 1.0616235 -20.690697 0 222300 -20.690697 -20.690697 -0.060680722 -0.064914863 -0.23535541 0.11822811 -20.690697 0 222400 -20.690697 -20.690697 0.013671099 0.018625743 -0.00072995554 0.02311751 -20.690697 0 222500 -20.690697 -20.690697 -0.0011804207 0.0024516189 -0.0045313927 -0.0014614885 -20.690697 0 222600 -20.690697 -20.690697 -0.00021048755 -0.00076595253 3.44257e-05 0.00010006417 -20.690697 0 222662 -20.690697 -20.690697 -2.6073605e-05 -3.4790574e-05 -2.474031e-05 -1.8689931e-05 -20.690697 0 Loop time of 0.990496 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 = -20.6887785935 -20.6906970902 -20.6906970902 Force two-norm initial, final = 0.260473 9.62096e-08 Force max component initial, final = 0.250458 4.43351e-08 Final line search alpha, max atom move = 1 4.43351e-08 Iterations, force evaluations = 597 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80902 | 0.80902 | 0.80902 | 0.0 | 81.68 Neigh | 0.042633 | 0.042633 | 0.042633 | 0.0 | 4.30 Comm | 0.035726 | 0.035726 | 0.035726 | 0.0 | 3.61 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.07 Other | | 0.1023 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54477 ave 54477 max 54477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54477 Ave neighs/atom = 469.629 Neighbor list builds = 37 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222662 -20.673476 -20.673476 67.930255 1.8815278 -1.0640352 202.97327 -20.673476 0 222700 -20.675363 -20.675363 0.53118975 -0.43133364 2.7130235 -0.68812056 -20.675363 0 222800 -20.675471 -20.675471 -0.54531992 -2.0213204 -1.4229824 1.808343 -20.675471 0 222900 -20.675474 -20.675474 0.10715443 0.49716408 0.30836471 -0.48406551 -20.675474 0 223000 -20.675474 -20.675474 -0.032802109 -0.065411014 -0.040025871 0.0070305591 -20.675474 0 223100 -20.675474 -20.675474 -3.5769341e-06 -3.3751163e-05 -2.8635274e-05 5.1655634e-05 -20.675474 0 223200 -20.675474 -20.675474 1.4969998e-06 -5.2311266e-06 5.5518018e-06 4.1703244e-06 -20.675474 0 223216 -20.675474 -20.675474 -1.886677e-07 2.1375761e-07 6.7386771e-07 -1.4536284e-06 -20.675474 0 Loop time of 0.955001 on 1 procs for 554 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6734758478 -20.675473725 -20.675473725 Force two-norm initial, final = 0.268406 2.55752e-09 Force max component initial, final = 0.258628 1.85209e-09 Final line search alpha, max atom move = 1 1.85209e-09 Iterations, force evaluations = 554 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77055 | 0.77055 | 0.77055 | 0.0 | 80.69 Neigh | 0.048388 | 0.048388 | 0.048388 | 0.0 | 5.07 Comm | 0.035044 | 0.035044 | 0.035044 | 0.0 | 3.67 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.07 Other | | 0.1002 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54453 ave 54453 max 54453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54453 Ave neighs/atom = 469.422 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 : 223216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223216 -20.659389 -20.659389 64.364763 -3.6162415 1.0661094 195.64442 -20.659389 0 223300 -20.661195 -20.661195 2.0335355 -2.0715851 5.8768873 2.2953044 -20.661195 0 223400 -20.661212 -20.661212 -0.0024000847 0.060289076 -0.11448558 0.046996248 -20.661212 0 223500 -20.661212 -20.661212 0.1137357 0.081797744 0.17603223 0.083377134 -20.661212 0 223600 -20.661212 -20.661212 -0.00042354609 -0.011692159 0.00025808874 0.010163432 -20.661212 0 223700 -20.661212 -20.661212 0.025530466 -0.0022682054 0.0095760355 0.069283569 -20.661212 0 223800 -20.661212 -20.661212 0.0052765863 0.01646214 0.018340315 -0.018972696 -20.661212 0 223900 -20.661212 -20.661212 -0.0065293061 -0.0075275026 -0.0078198325 -0.0042405833 -20.661212 0 224000 -20.661212 -20.661212 0.00010948522 0.00051834582 0.00054368947 -0.00073357964 -20.661212 0 224100 -20.661212 -20.661212 8.1191993e-06 0.00019715258 -5.2294725e-06 -0.00016756551 -20.661212 0 224200 -20.661212 -20.661212 2.9998044e-06 5.0819006e-06 6.0342252e-07 3.3140901e-06 -20.661212 0 224273 -20.661212 -20.661212 1.3630293e-09 1.8165282e-08 -1.8553318e-08 4.4771241e-09 -20.661212 0 Loop time of 1.72683 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 = -20.6593885831 -20.6612120127 -20.6612120127 Force two-norm initial, final = 0.258575 2.08072e-10 Force max component initial, final = 0.249431 4.60373e-11 Final line search alpha, max atom move = 0.5 2.30187e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4394 | 1.4394 | 1.4394 | 0.0 | 83.36 Neigh | 0.036936 | 0.036936 | 0.036936 | 0.0 | 2.14 Comm | 0.062768 | 0.062768 | 0.062768 | 0.0 | 3.63 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0012119 | 0.0012119 | 0.0012119 | 0.0 | 0.07 Other | | 0.1862 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54395 ave 54395 max 54395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54395 Ave neighs/atom = 468.922 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 : 224273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224273 -20.646903 -20.646903 58.656662 -6.0738101 2.3129294 179.73087 -20.646903 0 224300 -20.648302 -20.648302 -3.3537354 4.1893196 -3.9094303 -10.341095 -20.648302 0 224400 -20.648426 -20.648426 0.55440307 0.21094609 0.56704328 0.88521984 -20.648426 0 224500 -20.648427 -20.648427 0.023487451 0.0079514629 0.028432795 0.034078095 -20.648427 0 224600 -20.648427 -20.648427 -0.00095736427 -0.0013911959 -0.00081950023 -0.00066139667 -20.648427 0 224700 -20.648427 -20.648427 5.5593787e-05 6.0740714e-05 1.6608957e-05 8.9431691e-05 -20.648427 0 224800 -20.648427 -20.648427 3.9488623e-06 1.1470677e-05 -7.5200377e-06 7.8959479e-06 -20.648427 0 224900 -20.648427 -20.648427 -7.0025734e-09 4.2873246e-08 -6.6863919e-08 2.9829525e-09 -20.648427 0 225000 -20.648427 -20.648427 3.4405918e-09 9.0655613e-09 -1.9735982e-09 3.2298122e-09 -20.648427 0 225083 -20.648427 -20.648427 7.8299604e-11 2.0788865e-10 -2.1320097e-10 2.4021113e-10 -20.648427 0 Loop time of 1.30124 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 = -20.6469032014 -20.6484266465 -20.6484266465 Force two-norm initial, final = 0.237485 5.45647e-13 Force max component initial, final = 0.229271 3.06415e-13 Final line search alpha, max atom move = 1 3.06415e-13 Iterations, force evaluations = 810 1619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0778 | 1.0778 | 1.0778 | 0.0 | 82.83 Neigh | 0.039788 | 0.039788 | 0.039788 | 0.0 | 3.06 Comm | 0.046989 | 0.046989 | 0.046989 | 0.0 | 3.61 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.08 Other | | 0.1355 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225083 -20.636149 -20.636149 50.673814 -8.3091034 2.3135048 158.01704 -20.636149 0 225100 -20.637199 -20.637199 3.1739903 0.58144112 4.4253209 4.5152088 -20.637199 0 225200 -20.63733 -20.63733 -0.053325163 -1.499269 0.63032917 0.70896431 -20.63733 0 225300 -20.637334 -20.637334 0.025957498 -0.46737085 0.23670025 0.30854309 -20.637334 0 225400 -20.637334 -20.637334 -0.22444033 -0.24058202 -0.073746423 -0.35899254 -20.637334 0 225500 -20.637334 -20.637334 0.0058197626 0.013127859 0.0083966505 -0.0040652212 -20.637334 0 225600 -20.637334 -20.637334 0.0019673974 0.0025450121 0.0015768128 0.0017803673 -20.637334 0 225700 -20.637334 -20.637334 8.5149911e-06 -1.1683826e-05 1.1601294e-05 2.5627506e-05 -20.637334 0 225800 -20.637334 -20.637334 -1.0200507e-06 8.0614735e-07 -7.9138677e-07 -3.0749126e-06 -20.637334 0 225900 -20.637334 -20.637334 -1.2086768e-07 -5.1540653e-08 -1.4647543e-07 -1.6458695e-07 -20.637334 0 226000 -20.637334 -20.637334 -5.4823962e-08 -2.9294397e-08 -1.301486e-07 -5.0288912e-09 -20.637334 0 226100 -20.637334 -20.637334 -2.5710389e-08 -9.7546654e-08 -4.6469591e-09 2.5062448e-08 -20.637334 0 226141 -20.637334 -20.637334 -1.3910745e-09 -1.5638761e-09 -2.0316814e-10 -2.4061794e-09 -20.637334 0 Loop time of 1.65006 on 1 procs for 1058 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6361486909 -20.6373340164 -20.6373340164 Force two-norm initial, final = 0.208902 6.50121e-12 Force max component initial, final = 0.201679 3.071e-12 Final line search alpha, max atom move = 0.5 1.5355e-12 Iterations, force evaluations = 1058 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3687 | 1.3687 | 1.3687 | 0.0 | 82.95 Neigh | 0.048011 | 0.048011 | 0.048011 | 0.0 | 2.91 Comm | 0.059481 | 0.059481 | 0.059481 | 0.0 | 3.60 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.02 Modify | 0.0011845 | 0.0011845 | 0.0011845 | 0.0 | 0.07 Other | | 0.1724 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54314 ave 54314 max 54314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54314 Ave neighs/atom = 468.224 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226141 -20.627124 -20.627124 42.38397 -8.9817946 2.2144926 133.91921 -20.627124 0 226200 -20.627967 -20.627967 1.2369342 3.0458815 -4.0860418 4.750963 -20.627967 0 226300 -20.627988 -20.627988 0.01499024 0.081662315 0.080141189 -0.11683278 -20.627988 0 226400 -20.627988 -20.627988 -0.0025434916 -0.0041266415 -0.006056524 0.0025526906 -20.627988 0 226496 -20.627988 -20.627988 7.4274195e-07 1.0408682e-05 -1.162801e-05 3.4475537e-06 -20.627988 0 Loop time of 0.515871 on 1 procs for 355 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 = -20.6271243635 -20.6279879452 -20.6279879452 Force two-norm initial, final = 0.177194 2.06253e-07 Force max component initial, final = 0.171005 4.15499e-08 Final line search alpha, max atom move = 0.5 2.07749e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4203 | 0.4203 | 0.4203 | 0.0 | 81.47 Neigh | 0.025211 | 0.025211 | 0.025211 | 0.0 | 4.89 Comm | 0.018727 | 0.018727 | 0.018727 | 0.0 | 3.63 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.07 Other | | 0.05122 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54274 ave 54274 max 54274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54274 Ave neighs/atom = 467.879 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 : 226496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226496 -20.619757 -20.619757 34.209371 -9.0249797 1.8728296 109.78026 -20.619757 0 226500 -20.619911 -20.619911 -87.272869 -135.08584 -138.2519 11.519134 -20.619911 0 226600 -20.620345 -20.620345 -0.20463788 -0.31142727 -0.17197339 -0.13051298 -20.620345 0 226700 -20.620346 -20.620346 -0.02644177 -0.036842854 -0.023725411 -0.018757046 -20.620346 0 226800 -20.620346 -20.620346 0.0089112683 -0.0026164561 0.008577626 0.020772635 -20.620346 0 226900 -20.620346 -20.620346 0.00098815506 0.00053703318 0.0019613465 0.00046608552 -20.620346 0 227000 -20.620346 -20.620346 3.1905159e-05 1.7973103e-05 4.5439121e-05 3.2303253e-05 -20.620346 0 227100 -20.620346 -20.620346 3.2364986e-08 1.8523757e-09 2.9848957e-09 9.2257687e-08 -20.620346 0 227200 -20.620346 -20.620346 5.8567064e-10 -6.390152e-09 -3.5104774e-08 4.3251938e-08 -20.620346 0 227300 -20.620346 -20.620346 2.5972917e-09 5.6393467e-09 1.9943967e-09 1.5813158e-10 -20.620346 0 Loop time of 1.14527 on 1 procs for 804 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 = -20.619756851 -20.6203456398 -20.6203456398 Force two-norm initial, final = 0.145408 7.85557e-12 Force max component initial, final = 0.140239 7.20678e-12 Final line search alpha, max atom move = 1 7.20678e-12 Iterations, force evaluations = 804 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96353 | 0.96353 | 0.96353 | 0.0 | 84.13 Neigh | 0.026381 | 0.026381 | 0.026381 | 0.0 | 2.30 Comm | 0.039936 | 0.039936 | 0.039936 | 0.0 | 3.49 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.07 Other | | 0.1145 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54258 ave 54258 max 54258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54258 Ave neighs/atom = 467.741 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 : 227300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227300 -20.613971 -20.613971 26.850956 -7.6055401 1.5219624 86.636446 -20.613971 0 227400 -20.614339 -20.614339 0.015073137 -0.058203659 -0.9341735 1.0375966 -20.614339 0 227500 -20.614342 -20.614342 0.51212766 0.73022512 0.14324828 0.66290958 -20.614342 0 227600 -20.614342 -20.614342 0.21017255 0.26767161 0.26452684 0.098319212 -20.614342 0 227700 -20.614342 -20.614342 -0.015299969 0.022330019 -0.0044539504 -0.063775977 -20.614342 0 227800 -20.614342 -20.614342 -0.00025180464 -0.00042750465 -4.6569489e-05 -0.00028133979 -20.614342 0 227900 -20.614342 -20.614342 -3.7257273e-07 -2.3150924e-07 -6.8230574e-07 -2.0390321e-07 -20.614342 0 228000 -20.614342 -20.614342 -8.644093e-10 7.0424096e-09 -6.1015889e-09 -3.5340486e-09 -20.614342 0 228100 -20.614342 -20.614342 -2.902335e-09 -1.2998984e-10 -2.2582905e-09 -6.3187247e-09 -20.614342 0 228200 -20.614342 -20.614342 2.0557223e-09 1.0387749e-09 7.1793406e-10 4.410458e-09 -20.614342 0 228268 -20.614342 -20.614342 -6.0256271e-10 -6.4443015e-10 -5.1864384e-10 -6.4461414e-10 -20.614342 0 Loop time of 1.41711 on 1 procs for 968 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 = -20.6139710854 -20.6143423162 -20.6143423162 Force two-norm initial, final = 0.114775 1.56033e-12 Force max component initial, final = 0.110712 8.23768e-13 Final line search alpha, max atom move = 1 8.23768e-13 Iterations, force evaluations = 968 1935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1978 | 1.1978 | 1.1978 | 0.0 | 84.52 Neigh | 0.023217 | 0.023217 | 0.023217 | 0.0 | 1.64 Comm | 0.049866 | 0.049866 | 0.049866 | 0.0 | 3.52 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.07 Other | | 0.145 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54234 ave 54234 max 54234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54234 Ave neighs/atom = 467.534 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 : 228268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228268 -20.609707 -20.609707 19.555618 -5.9857843 1.1070484 63.545589 -20.609707 0 228300 -20.6099 -20.6099 2.2511456 6.2180836 -0.33164548 0.86699868 -20.6099 0 228400 -20.609911 -20.609911 1.3017583 1.1336283 2.3496716 0.42197502 -20.609911 0 228500 -20.609911 -20.609911 -0.13879531 0.015012349 -0.25840846 -0.17298983 -20.609911 0 228600 -20.609911 -20.609911 -0.015126445 0.013692065 -0.058240222 -0.00083117776 -20.609911 0 228696 -20.609911 -20.609911 -0.00013774662 -0.00029036694 0.00023369849 -0.00035657141 -20.609911 0 Loop time of 0.618253 on 1 procs for 428 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 = -20.6097068242 -20.6099111829 -20.6099111829 Force two-norm initial, final = 0.0842525 1.01197e-06 Force max component initial, final = 0.0812275 4.5579e-07 Final line search alpha, max atom move = 1 4.5579e-07 Iterations, force evaluations = 428 855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51727 | 0.51727 | 0.51727 | 0.0 | 83.67 Neigh | 0.016421 | 0.016421 | 0.016421 | 0.0 | 2.66 Comm | 0.021622 | 0.021622 | 0.021622 | 0.0 | 3.50 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.07 Other | | 0.0624 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54194 ave 54194 max 54194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54194 Ave neighs/atom = 467.19 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 : 228696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228696 -20.606904 -20.606904 12.788936 -4.3828583 1.1062164 41.643449 -20.606904 0 228700 -20.606926 -20.606926 -32.753466 -51.983082 -53.31316 7.0358443 -20.606926 0 228800 -20.606993 -20.606993 -0.62899381 -0.40409305 -0.87658123 -0.60630716 -20.606993 0 228900 -20.606994 -20.606994 -0.016671102 -0.1137423 -0.035347416 0.099076412 -20.606994 0 229000 -20.606994 -20.606994 0.014231485 0.13595408 -0.032562142 -0.060697482 -20.606994 0 229089 -20.606994 -20.606994 7.057624e-05 0.0007320535 0.00030680634 -0.00082713112 -20.606994 0 Loop time of 0.58187 on 1 procs for 393 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 = -20.6069036941 -20.6069940121 -20.6069940121 Force two-norm initial, final = 0.0552949 2.64518e-06 Force max component initial, final = 0.0532421 1.05751e-06 Final line search alpha, max atom move = 1 1.05751e-06 Iterations, force evaluations = 393 785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49482 | 0.49482 | 0.49482 | 0.0 | 85.04 Neigh | 0.0055759 | 0.0055759 | 0.0055759 | 0.0 | 0.96 Comm | 0.020219 | 0.020219 | 0.020219 | 0.0 | 3.47 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.07 Other | | 0.06074 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54204 ave 54204 max 54204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54204 Ave neighs/atom = 467.276 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 : 229089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229089 -20.60553 -20.60553 6.6910979 -1.311952 0.48804078 20.897205 -20.60553 0 229100 -20.605549 -20.605549 -0.81379446 -0.02918554 -1.2257789 -1.1864189 -20.605549 0 229200 -20.605554 -20.605554 0.30649592 0.46369373 0.17267548 0.28311854 -20.605554 0 229300 -20.605554 -20.605554 0.015233252 0.051859746 0.066833729 -0.072993719 -20.605554 0 229400 -20.605554 -20.605554 -0.005099445 -0.0071581932 -0.0047965918 -0.0033435499 -20.605554 0 229500 -20.605554 -20.605554 -0.00035853993 -0.0014742186 -0.0020028303 0.0024014291 -20.605554 0 229600 -20.605554 -20.605554 -8.8199891e-07 -3.9128262e-06 -1.6309133e-06 2.8977427e-06 -20.605554 0 229700 -20.605554 -20.605554 -4.3905433e-08 -5.2936449e-08 5.1450514e-08 -1.3023037e-07 -20.605554 0 229759 -20.605554 -20.605554 1.268485e-08 3.4607914e-08 2.4625245e-09 9.8411103e-10 -20.605554 0 Loop time of 0.974825 on 1 procs for 670 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6055298143 -20.6055535898 -20.6055535898 Force two-norm initial, final = 0.027671 7.68209e-11 Force max component initial, final = 0.0267213 4.42565e-11 Final line search alpha, max atom move = 1 4.42565e-11 Iterations, force evaluations = 670 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83326 | 0.83326 | 0.83326 | 0.0 | 85.48 Neigh | 0.0044129 | 0.0044129 | 0.0044129 | 0.0 | 0.45 Comm | 0.034179 | 0.034179 | 0.034179 | 0.0 | 3.51 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.07 Other | | 0.1021 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54169 ave 54169 max 54169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54169 Ave neighs/atom = 466.974 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229759 -20.605564 -20.605564 0.034368907 0.32979769 -0.027690567 -0.19900041 -20.605564 0 229800 -20.605566 -20.605566 -0.037712263 -0.078104549 -0.041079235 0.0060469952 -20.605566 0 229900 -20.605566 -20.605566 0.012577357 -0.0097377693 0.0057177384 0.041752102 -20.605566 0 230000 -20.605566 -20.605566 -0.0066312547 -0.0055024636 -0.0083256951 -0.0060656052 -20.605566 0 230100 -20.605566 -20.605566 0.00033263788 0.00081097423 0.0018046128 -0.0016176734 -20.605566 0 230200 -20.605566 -20.605566 0.00089720829 0.00098723549 0.0018864549 -0.00018206557 -20.605566 0 230300 -20.605566 -20.605566 -7.7736641e-05 -0.00010357852 -6.4763532e-05 -6.4867876e-05 -20.605566 0 230316 -20.605566 -20.605566 3.1779551e-05 3.2611395e-05 5.4417929e-05 8.30933e-06 -20.605566 0 Loop time of 0.845138 on 1 procs for 557 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 = -20.6055644792 -20.6055661156 -20.6055661156 Force two-norm initial, final = 0.00189618 8.19009e-08 Force max component initial, final = 0.000654023 6.95894e-08 Final line search alpha, max atom move = 1 6.95894e-08 Iterations, force evaluations = 557 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72164 | 0.72164 | 0.72164 | 0.0 | 85.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029743 | 0.029743 | 0.029743 | 0.0 | 3.52 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.13 Other | | 0.09252 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54174 ave 54174 max 54174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54174 Ave neighs/atom = 467.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230316 -20.607008 -20.607008 -5.9958685 2.0785178 -0.22622854 -19.839895 -20.607008 0 230400 -20.60703 -20.60703 -0.14031551 -0.51886551 0.41511566 -0.31719668 -20.60703 0 230500 -20.607031 -20.607031 -0.27506742 -0.15816631 -0.44076043 -0.22627552 -20.607031 0 230600 -20.607031 -20.607031 0.10303872 0.056796813 0.01200354 0.24031582 -20.607031 0 230700 -20.607031 -20.607031 -0.038523946 -0.040676054 -0.03112999 -0.043765795 -20.607031 0 230800 -20.607031 -20.607031 0.00092514942 -0.00020276314 0.0013847361 0.0015934753 -20.607031 0 230900 -20.607031 -20.607031 4.6213057e-05 5.497283e-05 -0.00024918735 0.00033285369 -20.607031 0 230920 -20.607031 -20.607031 -2.3072872e-05 3.6705429e-05 1.1366794e-05 -0.00011729084 -20.607031 0 Loop time of 0.918842 on 1 procs for 604 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6070082318 -20.607031491 -20.607031491 Force two-norm initial, final = 0.0263935 1.73542e-07 Force max component initial, final = 0.0253711 1.49991e-07 Final line search alpha, max atom move = 1 1.49991e-07 Iterations, force evaluations = 604 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77924 | 0.77924 | 0.77924 | 0.0 | 84.81 Neigh | 0.0080781 | 0.0080781 | 0.0080781 | 0.0 | 0.88 Comm | 0.032654 | 0.032654 | 0.032654 | 0.0 | 3.55 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.07 Other | | 0.09805 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54179 ave 54179 max 54179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54179 Ave neighs/atom = 467.06 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 : 230920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230920 -20.609877 -20.609877 -12.236493 4.0231212 -0.96217982 -39.770421 -20.609877 0 231000 -20.609962 -20.609962 0.34241636 1.2018505 -0.84732411 0.67272267 -20.609962 0 231100 -20.609964 -20.609964 0.2452376 0.54211695 -0.31788317 0.51147903 -20.609964 0 231200 -20.609965 -20.609965 0.10002013 0.31989112 -0.29594157 0.27611083 -20.609965 0 231300 -20.609965 -20.609965 -0.13966632 -0.19232003 -0.15718079 -0.069498153 -20.609965 0 231400 -20.609965 -20.609965 -0.014971005 -0.0099101719 -0.0066033227 -0.028399521 -20.609965 0 231500 -20.609965 -20.609965 -0.0048127495 -0.0049835041 -0.004691152 -0.0047635925 -20.609965 0 231600 -20.609965 -20.609965 -0.0052923257 -0.0062999793 -0.0087673343 -0.00080966349 -20.609965 0 231700 -20.609965 -20.609965 0.00033034647 0.00011664691 0.00068182763 0.00019256488 -20.609965 0 231800 -20.609965 -20.609965 -0.00027969694 -0.0014744671 2.1697195e-05 0.00061367912 -20.609965 0 231806 -20.609965 -20.609965 0.00021055027 0.00026198334 -2.2837433e-05 0.00039250489 -20.609965 0 Loop time of 1.38811 on 1 procs for 886 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6098771754 -20.6099649985 -20.6099649985 Force two-norm initial, final = 0.0527607 6.29541e-07 Force max component initial, final = 0.0508547 5.01897e-07 Final line search alpha, max atom move = 1 5.01897e-07 Iterations, force evaluations = 886 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.173 | 1.173 | 1.173 | 0.0 | 84.51 Neigh | 0.01503 | 0.01503 | 0.01503 | 0.0 | 1.08 Comm | 0.049434 | 0.049434 | 0.049434 | 0.0 | 3.56 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.02 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.07 Other | | 0.1494 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54165 ave 54165 max 54165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54165 Ave neighs/atom = 466.94 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 : 231806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231806 -20.614213 -20.614213 -18.42005 4.8995806 -1.0957317 -59.064 -20.614213 0 231900 -20.614407 -20.614407 0.60031735 1.7371391 1.0326029 -0.96878995 -20.614407 0 232000 -20.614409 -20.614409 0.055868882 0.022152852 0.41069899 -0.26524519 -20.614409 0 232100 -20.614409 -20.614409 -0.056818476 0.010645262 -0.074345596 -0.10675509 -20.614409 0 232200 -20.614409 -20.614409 0.01979821 0.025466868 0.029694347 0.0042334136 -20.614409 0 232300 -20.614409 -20.614409 0.00035475551 0.00034926688 0.00030096615 0.0004140335 -20.614409 0 232400 -20.614409 -20.614409 0.0001108267 3.5370732e-05 9.3922131e-05 0.00020318724 -20.614409 0 232500 -20.614409 -20.614409 9.1597684e-07 -9.5442719e-07 3.4922101e-06 2.1014765e-07 -20.614409 0 232512 -20.614409 -20.614409 -2.4660384e-09 -2.0272893e-09 1.6737154e-08 -2.210798e-08 -20.614409 0 Loop time of 1.12532 on 1 procs for 706 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6142132752 -20.6144087702 -20.6144087702 Force two-norm initial, final = 0.0782049 4.88653e-10 Force max component initial, final = 0.0755149 9.389e-11 Final line search alpha, max atom move = 0.5 4.6945e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9416 | 0.9416 | 0.9416 | 0.0 | 83.67 Neigh | 0.015243 | 0.015243 | 0.015243 | 0.0 | 1.35 Comm | 0.054046 | 0.054046 | 0.054046 | 0.0 | 4.80 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.07 Other | | 0.1135 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54212 ave 54212 max 54212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54212 Ave neighs/atom = 467.345 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 : 232512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232512 -20.620075 -20.620075 -24.253108 6.3687048 -1.3732038 -77.754824 -20.620075 0 232600 -20.620419 -20.620419 -0.4563827 -0.66761125 -0.082881398 -0.61865545 -20.620419 0 232700 -20.620421 -20.620421 0.027202466 -0.04497128 0.019971027 0.10660765 -20.620421 0 232800 -20.620421 -20.620421 -0.016431354 0.021651046 -0.051365128 -0.019579979 -20.620421 0 232900 -20.620421 -20.620421 0.031032417 0.076046853 0.021746347 -0.0046959473 -20.620421 0 233000 -20.620421 -20.620421 0.00027254033 0.00023582825 -0.00012313808 0.0007049308 -20.620421 0 233100 -20.620421 -20.620421 -1.7934048e-05 0.00056379966 -0.00037313799 -0.00024446381 -20.620421 0 233132 -20.620421 -20.620421 -9.0978548e-06 -5.7403621e-06 -8.3595179e-06 -1.3193684e-05 -20.620421 0 Loop time of 0.987452 on 1 procs for 620 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 = -20.6200748143 -20.6204208145 -20.6204208145 Force two-norm initial, final = 0.102956 2.86958e-08 Force max component initial, final = 0.0993905 1.68648e-08 Final line search alpha, max atom move = 1 1.68648e-08 Iterations, force evaluations = 620 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80257 | 0.80257 | 0.80257 | 0.0 | 81.28 Neigh | 0.038532 | 0.038532 | 0.038532 | 0.0 | 3.90 Comm | 0.034888 | 0.034888 | 0.034888 | 0.0 | 3.53 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.08 Other | | 0.1105 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54246 ave 54246 max 54246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54246 Ave neighs/atom = 467.638 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 : 233132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233132 -20.627531 -20.627531 -30.268958 7.0740341 -1.5308133 -96.350094 -20.627531 0 233200 -20.628059 -20.628059 0.21851817 1.4267394 0.23508615 -1.006271 -20.628059 0 233300 -20.628071 -20.628071 -0.08984766 0.028141922 -0.12096551 -0.17671939 -20.628071 0 233400 -20.628071 -20.628071 0.093855034 0.18224598 0.065559955 0.033759166 -20.628071 0 233500 -20.628071 -20.628071 -0.011841526 -0.0097465008 -0.013956483 -0.011821592 -20.628071 0 233591 -20.628071 -20.628071 -0.0023050582 -0.0076000741 -0.0042529425 0.0049378421 -20.628071 0 Loop time of 0.67499 on 1 procs for 459 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6275308179 -20.6280710205 -20.6280710205 Force two-norm initial, final = 0.127494 1.30434e-05 Force max component initial, final = 0.123125 9.70836e-06 Final line search alpha, max atom move = 1 9.70836e-06 Iterations, force evaluations = 459 917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55955 | 0.55955 | 0.55955 | 0.0 | 82.90 Neigh | 0.022444 | 0.022444 | 0.022444 | 0.0 | 3.33 Comm | 0.024439 | 0.024439 | 0.024439 | 0.0 | 3.62 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.07 Other | | 0.06802 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54252 ave 54252 max 54252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54252 Ave neighs/atom = 467.69 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 : 233591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233591 -20.636647 -20.636647 -36.093074 7.2828846 -1.5439082 -114.0182 -20.636647 0 233600 -20.63718 -20.63718 22.985886 4.895747 62.081384 1.9805266 -20.63718 0 233700 -20.637417 -20.637417 2.2704438 1.0335132 1.6652627 4.1125556 -20.637417 0 233800 -20.637422 -20.637422 -0.45351054 -0.87607537 0.017879489 -0.50233575 -20.637422 0 233900 -20.637422 -20.637422 -0.00026617935 0.0011236371 -0.0013363674 -0.00058580772 -20.637422 0 234000 -20.637422 -20.637422 4.2040789e-05 2.7981535e-05 5.0703264e-05 4.7437568e-05 -20.637422 0 234100 -20.637422 -20.637422 -4.3060094e-06 -2.0888055e-05 3.5807303e-05 -2.7837276e-05 -20.637422 0 234200 -20.637422 -20.637422 -1.3021787e-07 -1.3643359e-07 -9.7459261e-08 -1.5676075e-07 -20.637422 0 234300 -20.637422 -20.637422 2.9398737e-09 7.136088e-09 4.6494399e-09 -2.965907e-09 -20.637422 0 234328 -20.637422 -20.637422 8.7472831e-10 1.8326785e-10 7.6238344e-10 1.6785336e-09 -20.637422 0 Loop time of 1.07441 on 1 procs for 737 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6366466772 -20.6374216539 -20.6374216539 Force two-norm initial, final = 0.150813 3.3028e-12 Force max component initial, final = 0.145652 2.14425e-12 Final line search alpha, max atom move = 1 2.14425e-12 Iterations, force evaluations = 737 1473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88232 | 0.88232 | 0.88232 | 0.0 | 82.12 Neigh | 0.044944 | 0.044944 | 0.044944 | 0.0 | 4.18 Comm | 0.038947 | 0.038947 | 0.038947 | 0.0 | 3.62 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.07 Other | | 0.1073 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54252 ave 54252 max 54252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54252 Ave neighs/atom = 467.69 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 : 234328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234328 -20.647465 -20.647465 -41.997683 6.6764697 -1.8055221 -130.864 -20.647465 0 234400 -20.648481 -20.648481 4.3078468 -8.721831 7.6795607 13.965811 -20.648481 0 234500 -20.648508 -20.648508 0.46207869 0.86551078 0.25577285 0.26495245 -20.648508 0 234600 -20.648509 -20.648509 0.26869415 0.0029506064 0.14759742 0.65553443 -20.648509 0 234700 -20.648509 -20.648509 -0.040294401 -0.055049159 -0.022308932 -0.043525111 -20.648509 0 234800 -20.648509 -20.648509 -0.0038722082 -0.003155834 -0.0051905038 -0.0032702867 -20.648509 0 234900 -20.648509 -20.648509 -3.3674599e-05 6.9098063e-05 2.6095995e-05 -0.00019621786 -20.648509 0 235000 -20.648509 -20.648509 -8.7750144e-06 -2.617995e-05 -2.3399397e-06 2.1948468e-06 -20.648509 0 235034 -20.648509 -20.648509 9.4469701e-09 -5.726005e-08 1.3322546e-08 7.2278415e-08 -20.648509 0 Loop time of 1.01606 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 = -20.6474647678 -20.6485088292 -20.6485088292 Force two-norm initial, final = 0.173005 4.20458e-09 Force max component initial, final = 0.167103 8.85961e-10 Final line search alpha, max atom move = 0.5 4.4298e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83479 | 0.83479 | 0.83479 | 0.0 | 82.16 Neigh | 0.043443 | 0.043443 | 0.043443 | 0.0 | 4.28 Comm | 0.036932 | 0.036932 | 0.036932 | 0.0 | 3.63 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.07 Other | | 0.1001 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54280 ave 54280 max 54280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54280 Ave neighs/atom = 467.931 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 : 235034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235034 -20.659959 -20.659959 -47.722349 5.0984938 -2.0473872 -146.21815 -20.659959 0 235100 -20.661254 -20.661254 0.10423696 -0.20879973 -0.057963533 0.57947413 -20.661254 0 235200 -20.661284 -20.661284 0.010948216 -0.13590578 0.08224014 0.086510292 -20.661284 0 235300 -20.661284 -20.661284 -0.14448539 -0.12845357 -0.14864457 -0.15635804 -20.661284 0 235397 -20.661284 -20.661284 -0.0006851268 -0.00036715032 0.0037461081 -0.0054343382 -20.661284 0 Loop time of 0.536497 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 = -20.6599585756 -20.6612843086 -20.6612843086 Force two-norm initial, final = 0.193188 9.03276e-06 Force max component initial, final = 0.18662 6.93607e-06 Final line search alpha, max atom move = 1 6.93607e-06 Iterations, force evaluations = 363 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42922 | 0.42922 | 0.42922 | 0.0 | 80.00 Neigh | 0.035475 | 0.035475 | 0.035475 | 0.0 | 6.61 Comm | 0.019795 | 0.019795 | 0.019795 | 0.0 | 3.69 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.07 Other | | 0.05156 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54335 ave 54335 max 54335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54335 Ave neighs/atom = 468.405 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 : 235397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235397 -20.673958 -20.673958 -52.385029 2.4909009 -1.4608296 -158.18516 -20.673958 0 235400 -20.674144 -20.674144 13.504322 -69.315483 -55.243689 165.07214 -20.674144 0 235500 -20.675518 -20.675518 -6.4037511 -4.5915081 -0.27185285 -14.347892 -20.675518 0 235600 -20.675531 -20.675531 0.25368339 -0.020430813 0.089981549 0.69149945 -20.675531 0 235700 -20.675532 -20.675532 0.15373592 0.28124191 0.15308499 0.026880872 -20.675532 0 235800 -20.675532 -20.675532 -0.016664375 0.012786768 0.033147421 -0.095927314 -20.675532 0 235900 -20.675532 -20.675532 0.0066524164 0.0034024059 0.055058155 -0.038503312 -20.675532 0 236000 -20.675532 -20.675532 -0.0018534846 -0.0063282434 0.0019906861 -0.0012228964 -20.675532 0 236100 -20.675532 -20.675532 -0.00088963265 -0.0082705585 -0.011226752 0.016828412 -20.675532 0 236200 -20.675532 -20.675532 0.00032416476 0.00014394346 -0.00026532903 0.0010938798 -20.675532 0 236300 -20.675532 -20.675532 -9.7663822e-06 -0.00013506867 -0.00022067026 0.00032643978 -20.675532 0 236400 -20.675532 -20.675532 -0.00011923115 -0.00021108165 -0.00015179427 5.1824711e-06 -20.675532 0 236500 -20.675532 -20.675532 -0.00015321585 9.6438051e-05 6.1439344e-06 -0.00056222954 -20.675532 0 236600 -20.675532 -20.675532 -7.4065501e-07 -2.7898949e-06 -1.0987921e-07 6.7780907e-07 -20.675532 0 236700 -20.675532 -20.675532 2.0125975e-06 3.1421671e-06 1.071639e-06 1.8239866e-06 -20.675532 0 236800 -20.675532 -20.675532 -1.8847418e-08 -2.6523332e-08 -6.27908e-09 -2.3739842e-08 -20.675532 0 236900 -20.675532 -20.675532 -2.0352513e-09 9.7493804e-09 1.8846428e-09 -1.7739777e-08 -20.675532 0 236910 -20.675532 -20.675532 1.7982326e-08 1.760425e-08 2.1197156e-08 1.5145571e-08 -20.675532 0 Loop time of 2.28649 on 1 procs for 1513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6739575514 -20.675531689 -20.675531689 Force two-norm initial, final = 0.208917 4.18113e-11 Force max component initial, final = 0.201786 2.70263e-11 Final line search alpha, max atom move = 1 2.70263e-11 Iterations, force evaluations = 1513 3023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.908 | 1.908 | 1.908 | 0.0 | 83.45 Neigh | 0.054425 | 0.054425 | 0.054425 | 0.0 | 2.38 Comm | 0.083261 | 0.083261 | 0.083261 | 0.0 | 3.64 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.02 Modify | 0.0016119 | 0.0016119 | 0.0016119 | 0.0 | 0.07 Other | | 0.2388 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54431 ave 54431 max 54431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54431 Ave neighs/atom = 469.233 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 : 236910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236910 -20.689012 -20.689012 -54.253115 -1.2370264 0.89123716 -162.41356 -20.689012 0 237000 -20.690712 -20.690712 -0.37893632 -0.82156023 -0.040195725 -0.275053 -20.690712 0 237100 -20.690718 -20.690718 -1.5630199 -1.6888782 -1.4088252 -1.5913563 -20.690718 0 237200 -20.690719 -20.690719 0.3291043 0.088030254 0.86393227 0.035350364 -20.690719 0 237300 -20.69072 -20.69072 -0.016785709 -0.021848241 -0.032929001 0.0044201148 -20.69072 0 237400 -20.69072 -20.69072 0.0036044211 0.005320449 0.0032777384 0.0022150761 -20.69072 0 237500 -20.69072 -20.69072 -0.00050876943 -0.00051410929 -0.0005066673 -0.00050553169 -20.69072 0 237600 -20.69072 -20.69072 1.8631472e-05 5.387074e-06 -7.4186569e-06 5.7925999e-05 -20.69072 0 237700 -20.69072 -20.69072 -5.4993467e-07 2.2972425e-06 3.6529522e-07 -4.3123417e-06 -20.69072 0 237800 -20.69072 -20.69072 -1.2652696e-06 7.6511442e-07 -3.313591e-06 -1.2473323e-06 -20.69072 0 237900 -20.69072 -20.69072 1.098495e-06 2.3990955e-07 1.2656697e-06 1.7899056e-06 -20.69072 0 237978 -20.69072 -20.69072 -4.2867557e-09 1.08697e-07 -1.1361715e-07 -7.9401236e-09 -20.69072 0 Loop time of 1.54887 on 1 procs for 1068 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 = -20.6890118091 -20.6907199105 -20.6907199105 Force two-norm initial, final = 0.214661 3.53813e-10 Force max component initial, final = 0.207063 1.44778e-10 Final line search alpha, max atom move = 0.5 7.23889e-11 Iterations, force evaluations = 1068 2135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3013 | 1.3013 | 1.3013 | 0.0 | 84.02 Neigh | 0.034737 | 0.034737 | 0.034737 | 0.0 | 2.24 Comm | 0.055832 | 0.055832 | 0.055832 | 0.0 | 3.60 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.07 Other | | 0.1557 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54446 ave 54446 max 54446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54446 Ave neighs/atom = 469.362 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237978 -20.704223 -20.704223 -54.214057 -7.3920623 3.1810258 -158.43113 -20.704223 0 238000 -20.70568 -20.70568 -0.7279612 2.4628884 8.8227408 -13.469513 -20.70568 0 238100 -20.70587 -20.70587 0.19321999 -0.30407938 0.13185021 0.75188913 -20.70587 0 238200 -20.705872 -20.705872 0.0061878727 -0.081669569 0.091511741 0.0087214463 -20.705872 0 238300 -20.705872 -20.705872 -0.0028861118 0.0017653378 -0.048477225 0.038053552 -20.705872 0 238400 -20.705872 -20.705872 0.0045271626 0.00019756068 0.012825352 0.00055857562 -20.705872 0 238500 -20.705872 -20.705872 0.00012728959 0.001100536 -0.0027558455 0.0020371783 -20.705872 0 238600 -20.705872 -20.705872 -0.00012304476 -0.00012985089 0.00023604773 -0.00047533111 -20.705872 0 238700 -20.705872 -20.705872 -6.639092e-06 -9.4676237e-06 4.379965e-05 -5.4249302e-05 -20.705872 0 238800 -20.705872 -20.705872 3.5923271e-07 4.2986493e-07 -9.0041443e-08 7.3787465e-07 -20.705872 0 238900 -20.705872 -20.705872 -9.726875e-08 -1.6871155e-07 2.7227262e-08 -1.5032196e-07 -20.705872 0 239000 -20.705872 -20.705872 6.5433162e-09 1.043781e-08 1.1626693e-09 8.0294688e-09 -20.705872 0 239098 -20.705872 -20.705872 3.6245023e-09 5.7181108e-09 6.0015055e-10 4.5552456e-09 -20.705872 0 Loop time of 1.59363 on 1 procs for 1120 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 = -20.7042230192 -20.7058720388 -20.7058720388 Force two-norm initial, final = 0.209724 9.7362e-12 Force max component initial, final = 0.201872 7.28121e-12 Final line search alpha, max atom move = 1 7.28121e-12 Iterations, force evaluations = 1120 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3308 | 1.3308 | 1.3308 | 0.0 | 83.50 Neigh | 0.046989 | 0.046989 | 0.046989 | 0.0 | 2.95 Comm | 0.056076 | 0.056076 | 0.056076 | 0.0 | 3.52 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.02 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.07 Other | | 0.1584 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54505 ave 54505 max 54505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54505 Ave neighs/atom = 469.871 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 : 239098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239098 -20.71816 -20.71816 -48.993383 -14.354028 7.4786527 -140.10477 -20.71816 0 239100 -20.718227 -20.718227 -20.941908 -30.138061 -34.09196 1.4042967 -20.718227 0 239200 -20.719455 -20.719455 -0.63492569 0.16967235 -1.5224538 -0.55199559 -20.719455 0 239300 -20.719457 -20.719457 -0.53134873 -0.39688109 -0.29934858 -0.89781652 -20.719457 0 239400 -20.719457 -20.719457 -0.26991155 -0.22039801 -0.56983375 -0.019502877 -20.719457 0 239500 -20.719458 -20.719458 -0.10438404 -0.0003903467 -0.13830787 -0.1744539 -20.719458 0 239600 -20.719458 -20.719458 -0.00014702956 0.001905666 -0.0015837402 -0.00076301448 -20.719458 0 239682 -20.719458 -20.719458 0.00010158561 -4.9778885e-05 0.00032684707 2.7688638e-05 -20.719458 0 Loop time of 0.844709 on 1 procs for 584 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 = -20.7181598023 -20.7194575086 -20.7194575086 Force two-norm initial, final = 0.186508 4.44391e-07 Force max component initial, final = 0.178424 4.16043e-07 Final line search alpha, max atom move = 1 4.16043e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69455 | 0.69455 | 0.69455 | 0.0 | 82.22 Neigh | 0.037823 | 0.037823 | 0.037823 | 0.0 | 4.48 Comm | 0.030066 | 0.030066 | 0.030066 | 0.0 | 3.56 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.06 Other | | 0.08159 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54566 ave 54566 max 54566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54566 Ave neighs/atom = 470.397 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 : 239682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239682 -20.728866 -20.728866 -37.52362 -21.538493 13.993878 -105.02625 -20.728866 0 239700 -20.729481 -20.729481 0.054469905 4.3605225 -0.92745264 -3.2696601 -20.729481 0 239800 -20.729588 -20.729588 0.32600266 0.92018772 -0.0047355574 0.062555818 -20.729588 0 239900 -20.729589 -20.729589 0.46386315 0.10383645 0.32931424 0.95843875 -20.729589 0 240000 -20.72959 -20.72959 0.18356137 0.10153204 0.16487155 0.28428051 -20.72959 0 240100 -20.72959 -20.72959 -0.20152712 -0.27840472 -0.18005072 -0.14612593 -20.72959 0 240200 -20.729591 -20.729591 -0.0014534015 0.066884358 -0.086388964 0.015144401 -20.729591 0 240300 -20.729591 -20.729591 4.6862714e-05 -0.00058310667 0.00011216184 0.00061153297 -20.729591 0 240400 -20.729591 -20.729591 -0.00024102996 -0.00034578711 -0.00045630979 7.900703e-05 -20.729591 0 240500 -20.729591 -20.729591 -0.00023024813 0.00013672856 0.00026483832 -0.0010923113 -20.729591 0 240536 -20.729591 -20.729591 9.0706727e-05 5.8948156e-05 8.2334611e-05 0.00013083741 -20.729591 0 Loop time of 1.17667 on 1 procs for 854 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 = -20.7288655823 -20.7295905376 -20.7295905376 Force two-norm initial, final = 0.142827 2.39613e-07 Force max component initial, final = 0.13369 1.66558e-07 Final line search alpha, max atom move = 1 1.66558e-07 Iterations, force evaluations = 854 1707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99451 | 0.99451 | 0.99451 | 0.0 | 84.52 Neigh | 0.0233 | 0.0233 | 0.0233 | 0.0 | 1.98 Comm | 0.041885 | 0.041885 | 0.041885 | 0.0 | 3.56 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.07 Other | | 0.116 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54578 ave 54578 max 54578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54578 Ave neighs/atom = 470.5 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 : 240536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240536 -20.734498 -20.734498 -19.426014 -27.384747 21.903083 -52.796377 -20.734498 0 240600 -20.734685 -20.734685 -0.29061349 -0.57456653 2.4504985 -2.7477724 -20.734685 0 240700 -20.734694 -20.734694 -0.22562768 0.50869135 -1.3487007 0.16312636 -20.734694 0 240800 -20.734696 -20.734696 0.50845827 0.086713471 0.80772329 0.63093803 -20.734696 0 240900 -20.734696 -20.734696 -0.01118855 -0.097257285 -0.054580723 0.11827236 -20.734696 0 241000 -20.734696 -20.734696 -0.005974795 0.055987947 -0.080867369 0.0069550369 -20.734696 0 241040 -20.734696 -20.734696 -0.00052007933 0.0035044695 -0.0030963335 -0.001968374 -20.734696 0 Loop time of 0.704344 on 1 procs for 504 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7344981545 -20.7346962428 -20.7346962428 Force two-norm initial, final = 0.0831636 8.19527e-06 Force max component initial, final = 0.067183 4.45913e-06 Final line search alpha, max atom move = 1 4.45913e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59516 | 0.59516 | 0.59516 | 0.0 | 84.50 Neigh | 0.013525 | 0.013525 | 0.013525 | 0.0 | 1.92 Comm | 0.024502 | 0.024502 | 0.024502 | 0.0 | 3.48 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.07 Other | | 0.07056 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54530 ave 54530 max 54530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54530 Ave neighs/atom = 470.086 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 : 241040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241040 -20.734354 -20.734354 0.26851609 -31.440382 28.446294 3.7996356 -20.734354 0 241100 -20.734376 -20.734376 -0.21458185 -0.18015356 -0.61195367 0.14836166 -20.734376 0 241200 -20.734377 -20.734377 -0.15959232 -0.43953509 -0.24795751 0.20871564 -20.734377 0 241300 -20.734377 -20.734377 -0.0039359634 -0.014237206 0.0052766529 -0.0028473371 -20.734377 0 241395 -20.734377 -20.734377 -2.8554676e-06 1.9612234e-05 -4.3658833e-05 1.5480196e-05 -20.734377 0 Loop time of 0.479067 on 1 procs for 355 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 = -20.7343536568 -20.7343767034 -20.7343767034 Force two-norm initial, final = 0.0545038 1.64748e-06 Force max component initial, final = 0.0400011 3.49614e-07 Final line search alpha, max atom move = 0.5 1.74807e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41268 | 0.41268 | 0.41268 | 0.0 | 86.14 Neigh | 0.0017838 | 0.0017838 | 0.0017838 | 0.0 | 0.37 Comm | 0.016474 | 0.016474 | 0.016474 | 0.0 | 3.44 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.07 Other | | 0.04774 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54542 ave 54542 max 54542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54542 Ave neighs/atom = 470.19 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 : 241395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241395 -20.729409 -20.729409 18.899699 -31.16356 32.832237 55.030422 -20.729409 0 241400 -20.729522 -20.729522 -35.835664 -69.017546 15.644549 -54.133996 -20.729522 0 241500 -20.7296 -20.7296 0.032458232 0.0017979742 0.30449647 -0.20891975 -20.7296 0 241600 -20.7296 -20.7296 -0.031750497 0.092488638 -0.060815478 -0.12692465 -20.7296 0 241700 -20.7296 -20.7296 0.024252992 0.10560439 -0.077177084 0.044331668 -20.7296 0 241800 -20.7296 -20.7296 -0.032047837 -0.041073529 -0.0069830039 -0.048086979 -20.7296 0 241882 -20.7296 -20.7296 1.1151183e-05 3.7857724e-05 -7.4012779e-05 6.9608605e-05 -20.7296 0 Loop time of 0.652285 on 1 procs for 487 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 = -20.7294088263 -20.7296001865 -20.7296001865 Force two-norm initial, final = 0.0929959 6.93986e-07 Force max component initial, final = 0.0700145 1.24036e-07 Final line search alpha, max atom move = 1 1.24036e-07 Iterations, force evaluations = 487 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55772 | 0.55772 | 0.55772 | 0.0 | 85.50 Neigh | 0.0070629 | 0.0070629 | 0.0070629 | 0.0 | 1.08 Comm | 0.022605 | 0.022605 | 0.022605 | 0.0 | 3.47 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.07 Other | | 0.06431 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54363 ave 54363 max 54363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54363 Ave neighs/atom = 468.647 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 : 241882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241882 -20.721791 -20.721791 30.574091 6.250412 0.48471419 84.987146 -20.721791 0 241900 -20.722139 -20.722139 -2.5518343 -2.7109506 -4.3678953 -0.57665706 -20.722139 0 242000 -20.722198 -20.722198 -0.14561531 0.13999197 -0.44607875 -0.13075915 -20.722198 0 242100 -20.722199 -20.722199 0.28369963 0.044526282 0.11109884 0.69547376 -20.722199 0 242200 -20.722199 -20.722199 0.18140318 0.028821277 0.25637932 0.25900894 -20.722199 0 242300 -20.722199 -20.722199 0.00045354293 0.0018090096 -0.0029398751 0.0024914943 -20.722199 0 242400 -20.722199 -20.722199 -1.7232747e-05 -5.6517781e-05 1.6326547e-05 -1.1507007e-05 -20.722199 0 242500 -20.722199 -20.722199 -6.2016961e-07 -2.5443726e-07 -3.9695398e-07 -1.2091176e-06 -20.722199 0 242600 -20.722199 -20.722199 2.3237289e-08 2.8114115e-08 1.3907776e-08 2.7689976e-08 -20.722199 0 242700 -20.722199 -20.722199 -2.6254946e-09 -4.8419616e-09 -3.0390937e-09 4.5714267e-12 -20.722199 0 242733 -20.722199 -20.722199 -3.4365439e-09 -2.3364628e-09 -4.8532397e-09 -3.1199293e-09 -20.722199 0 Loop time of 1.2186 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 = -20.7217905616 -20.7221987659 -20.7221987659 Force two-norm initial, final = 0.112864 8.27084e-12 Force max component initial, final = 0.108144 6.17741e-12 Final line search alpha, max atom move = 1 6.17741e-12 Iterations, force evaluations = 851 1701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0217 | 1.0217 | 1.0217 | 0.0 | 83.85 Neigh | 0.030535 | 0.030535 | 0.030535 | 0.0 | 2.51 Comm | 0.043585 | 0.043585 | 0.043585 | 0.0 | 3.58 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.07 Other | | 0.1217 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54379 ave 54379 max 54379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54379 Ave neighs/atom = 468.784 Neighbor list builds = 31 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242733 -20.713212 -20.713212 34.585987 -26.128493 29.524416 100.36204 -20.713212 0 242800 -20.71376 -20.71376 -2.6597561 -2.2572615 1.5568114 -7.2788181 -20.71376 0 242900 -20.71377 -20.71377 0.0246766 -0.14905115 0.25419668 -0.031115725 -20.71377 0 243000 -20.71377 -20.71377 2.4103996e-05 -0.00010989612 0.0013757124 -0.0011935043 -20.71377 0 243091 -20.71377 -20.71377 -0.0019041284 -0.0019861888 -0.0023832903 -0.0013429059 -20.71377 0 Loop time of 0.533311 on 1 procs for 358 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7132116071 -20.7137698673 -20.7137698673 Force two-norm initial, final = 0.14205 4.33511e-06 Force max component initial, final = 0.127739 3.03392e-06 Final line search alpha, max atom move = 1 3.03392e-06 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43463 | 0.43463 | 0.43463 | 0.0 | 81.50 Neigh | 0.025806 | 0.025806 | 0.025806 | 0.0 | 4.84 Comm | 0.019728 | 0.019728 | 0.019728 | 0.0 | 3.70 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.07 Other | | 0.05267 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54301 ave 54301 max 54301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54301 Ave neighs/atom = 468.112 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 : 243091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243091 -20.7041 -20.7041 38.260973 -22.971743 27.198966 110.5557 -20.7041 0 243100 -20.704567 -20.704567 -17.307843 47.543773 -51.969856 -47.497446 -20.704567 0 243200 -20.704747 -20.704747 -0.078357492 -0.19673378 -0.065277648 0.026938948 -20.704747 0 243300 -20.704747 -20.704747 0.054366881 0.14455308 -0.052569192 0.071116754 -20.704747 0 243400 -20.704748 -20.704748 0.09306434 0.22451658 -0.0047369648 0.059413405 -20.704748 0 243500 -20.704748 -20.704748 0.0048581828 0.0082208938 0.0026471795 0.0037064751 -20.704748 0 243600 -20.704748 -20.704748 -0.0043105302 0.00075502838 -0.0087656816 -0.0049209374 -20.704748 0 243700 -20.704748 -20.704748 5.5686939e-06 -0.00045878289 0.0002865352 0.00018895376 -20.704748 0 243797 -20.704748 -20.704748 3.9361293e-08 1.1258805e-06 6.458746e-07 -1.6536712e-06 -20.704748 0 Loop time of 1.46853 on 1 procs for 706 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7041002801 -20.7047475698 -20.7047475698 Force two-norm initial, final = 0.153064 4.59869e-08 Force max component initial, final = 0.140753 1.05656e-08 Final line search alpha, max atom move = 0.5 5.28282e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2152 | 1.2152 | 1.2152 | 0.0 | 82.75 Neigh | 0.026985 | 0.026985 | 0.026985 | 0.0 | 1.84 Comm | 0.059324 | 0.059324 | 0.059324 | 0.0 | 4.04 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.012986 | 0.012986 | 0.012986 | 0.0 | 0.88 Other | | 0.1538 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54269 ave 54269 max 54269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54269 Ave neighs/atom = 467.836 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 : 243797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243797 -20.695618 -20.695618 36.095859 -19.631885 23.47329 104.44617 -20.695618 0 243800 -20.695686 -20.695686 36.651519 19.27566 7.3616569 83.317239 -20.695686 0 243900 -20.696196 -20.696196 -0.3898446 0.55142033 -0.040558723 -1.6803954 -20.696196 0 244000 -20.696199 -20.696199 -0.10553489 -0.28421589 -0.33013388 0.2977451 -20.696199 0 244100 -20.696199 -20.696199 -0.025217444 -0.0097034658 0.038774005 -0.10472287 -20.696199 0 244170 -20.696199 -20.696199 -1.0508428e-05 -4.5717959e-05 -0.00028482281 0.00029901548 -20.696199 0 Loop time of 0.755789 on 1 procs for 373 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6956176917 -20.6961993232 -20.6961993232 Force two-norm initial, final = 0.143584 1.05284e-06 Force max component initial, final = 0.133016 3.80791e-07 Final line search alpha, max atom move = 0.5 1.90396e-07 Iterations, force evaluations = 373 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60616 | 0.60616 | 0.60616 | 0.0 | 80.20 Neigh | 0.030525 | 0.030525 | 0.030525 | 0.0 | 4.04 Comm | 0.036048 | 0.036048 | 0.036048 | 0.0 | 4.77 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.05 Other | | 0.08259 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54273 ave 54273 max 54273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54273 Ave neighs/atom = 467.871 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 : 244170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244170 -20.688336 -20.688336 31.30698 -15.984994 19.278559 90.627376 -20.688336 0 244200 -20.688741 -20.688741 0.19204044 1.073447 0.50887259 -1.0061983 -20.688741 0 244300 -20.688777 -20.688777 -1.1265757 -3.0052271 -1.0253743 0.65087424 -20.688777 0 244400 -20.688778 -20.688778 -0.0068858657 0.61743412 -0.21516107 -0.42293065 -20.688778 0 244500 -20.688778 -20.688778 -0.091492582 -0.16656425 -0.046705184 -0.061208307 -20.688778 0 244600 -20.688778 -20.688778 0.037178457 0.021454421 0.04942453 0.040656419 -20.688778 0 244700 -20.688778 -20.688778 6.7663159e-06 3.0620643e-06 -3.2922487e-06 2.0529132e-05 -20.688778 0 244800 -20.688778 -20.688778 -9.5302262e-08 -2.5692788e-06 -1.6115615e-06 3.8949335e-06 -20.688778 0 244900 -20.688778 -20.688778 -4.3092489e-09 1.9540177e-09 -5.4795179e-09 -9.4022465e-09 -20.688778 0 245000 -20.688778 -20.688778 -6.2552079e-10 -1.1960249e-10 -1.3744027e-09 -3.8255716e-10 -20.688778 0 245058 -20.688778 -20.688778 1.3857459e-09 3.7334588e-09 1.2709245e-09 -8.4714557e-10 -20.688778 0 Loop time of 2.44748 on 1 procs for 888 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6883355575 -20.6887780283 -20.6887780283 Force two-norm initial, final = 0.124103 5.1534e-12 Force max component initial, final = 0.115453 4.75779e-12 Final line search alpha, max atom move = 1 4.75779e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0298 | 2.0298 | 2.0298 | 0.0 | 82.93 Neigh | 0.087476 | 0.087476 | 0.087476 | 0.0 | 3.57 Comm | 0.10203 | 0.10203 | 0.10203 | 0.0 | 4.17 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.04 Other | | 0.227 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54254 ave 54254 max 54254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54254 Ave neighs/atom = 467.707 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 : 245058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245058 -20.682543 -20.682543 24.986846 -12.350849 14.683687 72.6277 -20.682543 0 245100 -20.682816 -20.682816 -0.46262955 0.17355871 -4.3383753 2.776928 -20.682816 0 245200 -20.682829 -20.682829 0.12285871 0.070087526 0.18850924 0.10997936 -20.682829 0 245300 -20.682829 -20.682829 -0.00030170707 -0.00083173314 -0.0025359635 0.0024625754 -20.682829 0 245400 -20.682829 -20.682829 -0.00016537533 -0.00046885451 -0.0026978646 0.0026705931 -20.682829 0 245500 -20.682829 -20.682829 -0.00014107056 -0.00017286136 -9.976043e-05 -0.00015058989 -20.682829 0 245600 -20.682829 -20.682829 5.7919096e-08 -6.2709649e-07 6.7133118e-08 7.3372066e-07 -20.682829 0 245619 -20.682829 -20.682829 8.0365707e-07 -3.4586562e-06 2.4378399e-06 3.4317875e-06 -20.682829 0 Loop time of 1.12629 on 1 procs for 561 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6825427717 -20.6828288244 -20.6828288244 Force two-norm initial, final = 0.0991689 6.97165e-09 Force max component initial, final = 0.0925476 4.40846e-09 Final line search alpha, max atom move = 1 4.40846e-09 Iterations, force evaluations = 561 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95688 | 0.95688 | 0.95688 | 0.0 | 84.96 Neigh | 0.027102 | 0.027102 | 0.027102 | 0.0 | 2.41 Comm | 0.045767 | 0.045767 | 0.045767 | 0.0 | 4.06 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.05 Other | | 0.09581 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54245 ave 54245 max 54245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54245 Ave neighs/atom = 467.629 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 : 245619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245619 -20.678374 -20.678374 18.101297 -9.0456769 10.549237 52.800331 -20.678374 0 245700 -20.678523 -20.678523 0.56204256 1.1097579 0.69968429 -0.12331451 -20.678523 0 245800 -20.678525 -20.678525 0.59756512 0.2897158 0.6242648 0.87871476 -20.678525 0 245900 -20.678526 -20.678526 0.13856972 0.23385537 -0.05331646 0.23517025 -20.678526 0 246000 -20.678527 -20.678527 -0.30457455 -0.027729832 -0.58654567 -0.29944814 -20.678527 0 246100 -20.678527 -20.678527 0.027916749 0.027678017 0.03780079 0.018271439 -20.678527 0 246200 -20.678527 -20.678527 0.0062700816 -0.0079356134 0.00086367962 0.025882179 -20.678527 0 246300 -20.678527 -20.678527 0.0032421469 0.0057825554 0.00085973355 0.0030841517 -20.678527 0 246400 -20.678527 -20.678527 0.00013935239 -5.4160517e-05 0.00060305096 -0.00013083326 -20.678527 0 246500 -20.678527 -20.678527 -5.5831121e-05 0.00038883826 -0.00030389117 -0.00025244045 -20.678527 0 246600 -20.678527 -20.678527 -0.000252933 -0.00036778814 0.00012106845 -0.00051207932 -20.678527 0 246676 -20.678527 -20.678527 -3.3607187e-07 -3.8142938e-07 2.5336917e-07 -8.801554e-07 -20.678527 0 Loop time of 2.67393 on 1 procs for 1057 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6783744559 -20.6785266288 -20.6785266288 Force two-norm initial, final = 0.0720563 8.93381e-08 Force max component initial, final = 0.067297 1.87653e-08 Final line search alpha, max atom move = 0.5 9.38264e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1849 | 2.1849 | 2.1849 | 0.0 | 81.71 Neigh | 0.015061 | 0.015061 | 0.015061 | 0.0 | 0.56 Comm | 0.11852 | 0.11852 | 0.11852 | 0.0 | 4.43 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.0012591 | 0.0012591 | 0.0012591 | 0.0 | 0.05 Other | | 0.3539 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54243 ave 54243 max 54243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54243 Ave neighs/atom = 467.612 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 : 246676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246676 -20.675894 -20.675894 10.795257 -5.4263369 6.166494 31.645614 -20.675894 0 246700 -20.675945 -20.675945 0.24217302 -1.4177666 0.87769647 1.2665892 -20.675945 0 246800 -20.67595 -20.67595 -0.020955028 0.57659884 -0.3053065 -0.33415743 -20.67595 0 246900 -20.67595 -20.67595 0.24828963 0.43469903 0.082108468 0.22806139 -20.67595 0 247000 -20.67595 -20.67595 0.017097011 0.03859106 0.00163914 0.011060833 -20.67595 0 247100 -20.67595 -20.67595 0.00013369651 0.00068133397 0.00067088297 -0.00095112742 -20.67595 0 247200 -20.67595 -20.67595 -0.00014424071 -0.00022040439 -0.00022018115 7.8634032e-06 -20.67595 0 247300 -20.67595 -20.67595 8.8381651e-05 6.196162e-05 7.1509582e-05 0.00013167375 -20.67595 0 247382 -20.67595 -20.67595 -1.6091322e-09 -9.470599e-07 8.8477573e-07 5.7456781e-08 -20.67595 0 Loop time of 2.06744 on 1 procs for 706 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6758938593 -20.6759502294 -20.6759502294 Force two-norm initial, final = 0.0431714 6.15837e-09 Force max component initial, final = 0.0403407 1.46352e-09 Final line search alpha, max atom move = 0.5 7.31762e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8618 | 1.8618 | 1.8618 | 0.0 | 90.05 Neigh | 0.013334 | 0.013334 | 0.013334 | 0.0 | 0.64 Comm | 0.036507 | 0.036507 | 0.036507 | 0.0 | 1.77 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.04 Other | | 0.1548 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54234 ave 54234 max 54234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54234 Ave neighs/atom = 467.534 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 : 247382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247382 -20.675117 -20.675117 3.3456117 -1.8117932 1.8694675 9.9791607 -20.675117 0 247400 -20.675124 -20.675124 0.003859574 0.029756623 0.018918344 -0.037096246 -20.675124 0 247500 -20.675124 -20.675124 0.23716433 0.24390747 0.16993713 0.29764839 -20.675124 0 247600 -20.675124 -20.675124 0.0036324187 0.0016353172 0.0052309876 0.0040309513 -20.675124 0 247700 -20.675124 -20.675124 -0.0026883857 -0.0037800401 0.00077995157 -0.0050650687 -20.675124 0 247750 -20.675124 -20.675124 -1.1731404e-06 -0.00016868174 0.00017601552 -1.0853195e-05 -20.675124 0 Loop time of 0.715987 on 1 procs for 368 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6751166007 -20.6751243402 -20.6751243402 Force two-norm initial, final = 0.0137848 5.28892e-07 Force max component initial, final = 0.0127224 2.24407e-07 Final line search alpha, max atom move = 0.5 1.12204e-07 Iterations, force evaluations = 368 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60954 | 0.60954 | 0.60954 | 0.0 | 85.13 Neigh | 0.0040662 | 0.0040662 | 0.0040662 | 0.0 | 0.57 Comm | 0.03413 | 0.03413 | 0.03413 | 0.0 | 4.77 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.06 Other | | 0.06768 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54270 ave 54270 max 54270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54270 Ave neighs/atom = 467.845 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 : 247750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247750 -20.676042 -20.676042 -3.637112 1.9587575 -2.0255032 -10.84459 -20.676042 0 247800 -20.67605 -20.67605 0.16183937 -0.25678963 0.093367798 0.64893994 -20.67605 0 247900 -20.67605 -20.67605 -0.00084061358 0.018384777 0.058877316 -0.079783934 -20.67605 0 248000 -20.67605 -20.67605 -0.008825822 -0.079053233 -0.027084001 0.079659768 -20.67605 0 248100 -20.67605 -20.67605 0.00037752158 0.0020645325 0.0018546414 -0.0027866091 -20.67605 0 248200 -20.67605 -20.67605 3.0686941e-05 -0.00030943442 -0.00014113658 0.00054263182 -20.67605 0 248300 -20.67605 -20.67605 -3.5323999e-05 -1.0687483e-05 -4.7368706e-05 -4.7915807e-05 -20.67605 0 248400 -20.67605 -20.67605 3.0528938e-07 8.2483312e-07 2.0312335e-06 -1.9401985e-06 -20.67605 0 248456 -20.67605 -20.67605 1.4729507e-09 3.6445288e-09 -5.3960694e-09 6.1703927e-09 -20.67605 0 Loop time of 1.52732 on 1 procs for 706 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6760416251 -20.6760500933 -20.6760500933 Force two-norm initial, final = 0.0149065 2.43403e-10 Force max component initial, final = 0.0138261 6.02137e-11 Final line search alpha, max atom move = 0.5 3.01068e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2595 | 1.2595 | 1.2595 | 0.0 | 82.47 Neigh | 0.0017841 | 0.0017841 | 0.0017841 | 0.0 | 0.12 Comm | 0.090782 | 0.090782 | 0.090782 | 0.0 | 5.94 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.06 Other | | 0.1741 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54260 ave 54260 max 54260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54260 Ave neighs/atom = 467.759 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 : 248456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248456 -20.678668 -20.678668 -10.39416 5.4753885 -5.5753573 -31.08251 -20.678668 0 248500 -20.678722 -20.678722 -0.16017077 1.0414642 -2.3880129 0.86603634 -20.678722 0 248600 -20.678725 -20.678725 -0.172958 -0.23832362 0.29604109 -0.57659147 -20.678725 0 248700 -20.678725 -20.678725 0.33978202 0.36385675 0.13948831 0.51600099 -20.678725 0 248800 -20.678725 -20.678725 -0.043366207 0.0056800304 0.10901695 -0.2447956 -20.678725 0 248900 -20.678725 -20.678725 -0.0027296926 0.019934747 -0.021385885 -0.00673794 -20.678725 0 249000 -20.678725 -20.678725 -3.6961485e-05 0.00031035064 -4.2400955e-07 -0.00042081109 -20.678725 0 249100 -20.678725 -20.678725 1.0201391e-06 1.4145475e-06 6.223016e-07 1.0235682e-06 -20.678725 0 249200 -20.678725 -20.678725 -3.9884757e-07 -3.5387993e-07 -5.3088167e-07 -3.1178112e-07 -20.678725 0 249300 -20.678725 -20.678725 -2.3274675e-09 6.885213e-09 -1.0399069e-08 -3.4685469e-09 -20.678725 0 249361 -20.678725 -20.678725 4.4848578e-10 -1.4001925e-09 1.4616673e-09 1.2839825e-09 -20.678725 0 Loop time of 2.12043 on 1 procs for 905 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6786682667 -20.6787253444 -20.6787253444 Force two-norm initial, final = 0.0423124 3.49398e-12 Force max component initial, final = 0.0396267 1.86329e-12 Final line search alpha, max atom move = 1 1.86329e-12 Iterations, force evaluations = 905 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7953 | 1.7953 | 1.7953 | 0.0 | 84.67 Neigh | 0.030317 | 0.030317 | 0.030317 | 0.0 | 1.43 Comm | 0.094167 | 0.094167 | 0.094167 | 0.0 | 4.44 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.05 Other | | 0.1994 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54252 ave 54252 max 54252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54252 Ave neighs/atom = 467.69 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 : 249361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249361 -20.682976 -20.682976 -16.60546 8.8219868 -9.2498592 -49.388508 -20.682976 0 249400 -20.683117 -20.683117 -0.70316611 -5.5525289 1.9727042 1.4703264 -20.683117 0 249500 -20.683123 -20.683123 0.56006943 1.0364694 0.54912735 0.0946116 -20.683123 0 249600 -20.683123 -20.683123 0.13256324 0.38150278 0.25435901 -0.23817206 -20.683123 0 249700 -20.683124 -20.683124 0.091708584 0.19542569 0.13114626 -0.051446197 -20.683124 0 249800 -20.683124 -20.683124 0.03846975 -0.057861844 -0.021644646 0.19491574 -20.683124 0 249900 -20.683124 -20.683124 -0.008109311 -0.011045472 -0.0037031772 -0.0095792837 -20.683124 0 250000 -20.683124 -20.683124 -0.0039847721 0.0028613998 -0.0061080105 -0.0087077056 -20.683124 0 250036 -20.683124 -20.683124 -0.00014900199 -0.0014090951 -0.00099039877 0.0019524879 -20.683124 0 Loop time of 1.9642 on 1 procs for 675 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6829762844 -20.6831242002 -20.6831242002 Force two-norm initial, final = 0.0673824 3.6819e-06 Force max component initial, final = 0.0629585 2.48899e-06 Final line search alpha, max atom move = 1 2.48899e-06 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6238 | 1.6238 | 1.6238 | 0.0 | 82.67 Neigh | 0.050103 | 0.050103 | 0.050103 | 0.0 | 2.55 Comm | 0.064662 | 0.064662 | 0.064662 | 0.0 | 3.29 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.04 Other | | 0.2248 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54267 ave 54267 max 54267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54267 Ave neighs/atom = 467.819 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 : 250036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250036 -20.688889 -20.688889 -22.97384 11.659766 -13.033305 -67.54798 -20.688889 0 250100 -20.689159 -20.689159 -0.99264272 1.8083372 -2.1786683 -2.6075971 -20.689159 0 250200 -20.689164 -20.689164 0.23388968 -0.10932499 0.18333585 0.62765819 -20.689164 0 250300 -20.689164 -20.689164 0.016704703 0.012529549 0.017821141 0.019763418 -20.689164 0 250400 -20.689164 -20.689164 0.0019053358 0.0024436189 0.0013055618 0.0019668268 -20.689164 0 250500 -20.689164 -20.689164 -0.00083876772 -0.0014730239 -0.00048595073 -0.00055732852 -20.689164 0 250600 -20.689164 -20.689164 -8.3382909e-08 2.1745233e-07 -2.2176372e-07 -2.4583734e-07 -20.689164 0 250641 -20.689164 -20.689164 4.3237202e-09 8.6060891e-09 4.8416862e-09 -4.766146e-10 -20.689164 0 Loop time of 1.3947 on 1 procs for 605 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6888891323 -20.6891635733 -20.6891635733 Force two-norm initial, final = 0.0920705 1.84839e-11 Force max component initial, final = 0.0860934 1.09659e-11 Final line search alpha, max atom move = 1 1.09659e-11 Iterations, force evaluations = 605 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1794 | 1.1794 | 1.1794 | 0.0 | 84.56 Neigh | 0.018142 | 0.018142 | 0.018142 | 0.0 | 1.30 Comm | 0.064604 | 0.064604 | 0.064604 | 0.0 | 4.63 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.05 Other | | 0.1317 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54250 ave 54250 max 54250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54250 Ave neighs/atom = 467.672 Neighbor list builds = 17 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 : 250641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250641 -20.696244 -20.696244 -28.892513 14.243256 -17.674453 -83.24634 -20.696244 0 250700 -20.696648 -20.696648 -0.37918296 -0.6676869 6.1542751 -6.6241371 -20.696648 0 250800 -20.696662 -20.696662 0.11802948 0.050469819 0.013437777 0.29018085 -20.696662 0 250900 -20.696662 -20.696662 -0.04069184 -0.062260726 -0.09899165 0.039176855 -20.696662 0 251000 -20.696662 -20.696662 -0.0093305187 0.029855846 -0.042012612 -0.01583479 -20.696662 0 251100 -20.696662 -20.696662 0.0021845933 0.0047934283 0.0048662892 -0.0031059377 -20.696662 0 251200 -20.696662 -20.696662 0.0011327345 0.0010070642 0.0015024973 0.00088864204 -20.696662 0 251300 -20.696662 -20.696662 8.23263e-05 6.6710963e-05 9.6577249e-05 8.3690689e-05 -20.696662 0 251347 -20.696662 -20.696662 -2.2326363e-08 3.8550474e-08 6.6922842e-08 -1.7245241e-07 -20.696662 0 Loop time of 1.28593 on 1 procs for 706 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.696243664 -20.6966621971 -20.6966621971 Force two-norm initial, final = 0.113767 8.20489e-09 Force max component initial, final = 0.106078 1.89215e-09 Final line search alpha, max atom move = 0.5 9.46077e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0549 | 1.0549 | 1.0549 | 0.0 | 82.04 Neigh | 0.052258 | 0.052258 | 0.052258 | 0.0 | 4.06 Comm | 0.054722 | 0.054722 | 0.054722 | 0.0 | 4.26 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.07 Other | | 0.1229 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54275 ave 54275 max 54275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54275 Ave neighs/atom = 467.888 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 : 251347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251347 -20.704733 -20.704733 -32.363206 17.387927 -21.05622 -93.421326 -20.704733 0 251400 -20.705251 -20.705251 0.67313771 0.71346207 0.62288757 0.68306349 -20.705251 0 251500 -20.705271 -20.705271 0.27462902 0.75842416 0.84449717 -0.77903426 -20.705271 0 251600 -20.705272 -20.705272 -0.2320596 -0.21438731 -1.0394624 0.55767095 -20.705272 0 251700 -20.705273 -20.705273 -0.20420279 -1.7767719 0.1979778 0.96618572 -20.705273 0 251800 -20.705273 -20.705273 0.00097931413 0.001264609 0.0011519825 0.00052135091 -20.705273 0 251900 -20.705273 -20.705273 3.8251919e-05 0.00018949305 0.00026949688 -0.00034423417 -20.705273 0 252000 -20.705273 -20.705273 -9.4248677e-08 -3.9452175e-08 -4.7154146e-08 -1.9613971e-07 -20.705273 0 252052 -20.705273 -20.705273 -1.3625859e-09 -1.4650182e-08 3.9001219e-08 -2.8438794e-08 -20.705273 0 Loop time of 1.29093 on 1 procs for 705 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7047327946 -20.7052732035 -20.7052732035 Force two-norm initial, final = 0.128338 9.6185e-11 Force max component initial, final = 0.119011 4.96722e-11 Final line search alpha, max atom move = 0.5 2.48361e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0281 | 1.0281 | 1.0281 | 0.0 | 79.64 Neigh | 0.041063 | 0.041063 | 0.041063 | 0.0 | 3.18 Comm | 0.077498 | 0.077498 | 0.077498 | 0.0 | 6.00 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.07 Other | | 0.1432 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54285 ave 54285 max 54285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54285 Ave neighs/atom = 467.974 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 : 252052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252052 -20.713739 -20.713739 -33.308129 20.366161 -23.833368 -96.457178 -20.713739 0 252100 -20.714308 -20.714308 0.80827776 2.8235707 -3.2453099 2.8465725 -20.714308 0 252200 -20.714324 -20.714324 0.46139296 1.3999098 0.51118749 -0.52691839 -20.714324 0 252300 -20.714327 -20.714327 0.35501332 0.76388922 -0.51395199 0.81510274 -20.714327 0 252400 -20.714329 -20.714329 -0.11142973 -0.039341678 0.38206443 -0.67701193 -20.714329 0 252500 -20.714331 -20.714331 0.15236493 0.073467888 0.24948528 0.13414161 -20.714331 0 252600 -20.714331 -20.714331 0.055972091 0.09140263 0.029850513 0.04666313 -20.714331 0 252700 -20.714331 -20.714331 0.0011752883 0.00020817422 0.0036468874 -0.00032919665 -20.714331 0 252800 -20.714331 -20.714331 -0.0012524178 -0.0019474178 -0.0037657334 0.0019558977 -20.714331 0 252900 -20.714331 -20.714331 -5.9654036e-06 -1.0612672e-05 1.8018096e-06 -9.0853483e-06 -20.714331 0 253000 -20.714331 -20.714331 -5.0230569e-09 -1.6573917e-08 1.6575362e-08 -1.5070616e-08 -20.714331 0 253100 -20.714331 -20.714331 -3.4016088e-09 1.6518765e-09 -9.4901813e-09 -2.3665216e-09 -20.714331 0 253200 -20.714331 -20.714331 -4.4386776e-10 5.2781965e-10 -3.1850536e-10 -1.5409176e-09 -20.714331 0 253202 -20.714331 -20.714331 8.8408682e-11 2.2908073e-10 -7.570669e-11 1.11852e-10 -20.714331 0 Loop time of 2.70276 on 1 procs for 1150 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7137392171 -20.7143310863 -20.7143310863 Force two-norm initial, final = 0.13372 4.42142e-13 Force max component initial, final = 0.122841 2.91607e-13 Final line search alpha, max atom move = 1 2.91607e-13 Iterations, force evaluations = 1150 2299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3185 | 2.3185 | 2.3185 | 0.0 | 85.78 Neigh | 0.031764 | 0.031764 | 0.031764 | 0.0 | 1.18 Comm | 0.12074 | 0.12074 | 0.12074 | 0.0 | 4.47 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.01 Modify | 0.0013342 | 0.0013342 | 0.0013342 | 0.0 | 0.05 Other | | 0.2301 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54305 ave 54305 max 54305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54305 Ave neighs/atom = 468.147 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 : 253202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253202 -20.722232 -20.722232 -30.357104 23.250694 -25.924594 -88.397412 -20.722232 0 253300 -20.722735 -20.722735 0.19022073 -0.25675396 0.90017932 -0.072763161 -20.722735 0 253400 -20.722738 -20.722738 0.084964984 -0.094598306 0.12618361 0.22330965 -20.722738 0 253500 -20.722739 -20.722739 -0.82303281 -0.3725468 -1.2129553 -0.88359631 -20.722739 0 253600 -20.722739 -20.722739 -0.011769721 -0.0058580962 -0.032275541 0.0028244743 -20.722739 0 253700 -20.722739 -20.722739 -0.019628084 -0.010702689 -0.0351137 -0.013067862 -20.722739 0 253800 -20.722739 -20.722739 0.0012545592 -0.00026782258 -0.0024978331 0.0065293334 -20.722739 0 253900 -20.722739 -20.722739 -6.6704364e-05 -0.00056669078 0.00015070947 0.00021586822 -20.722739 0 254000 -20.722739 -20.722739 8.4147286e-05 0.00034038346 0.00019482126 -0.00028276286 -20.722739 0 254064 -20.722739 -20.722739 3.124829e-06 3.0534053e-06 2.521722e-06 3.7993598e-06 -20.722739 0 Loop time of 2.11231 on 1 procs for 862 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7222322606 -20.7227393335 -20.7227393335 Force two-norm initial, final = 0.125175 7.87808e-09 Force max component initial, final = 0.112541 4.83739e-09 Final line search alpha, max atom move = 1 4.83739e-09 Iterations, force evaluations = 862 1723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7702 | 1.7702 | 1.7702 | 0.0 | 83.80 Neigh | 0.048967 | 0.048967 | 0.048967 | 0.0 | 2.32 Comm | 0.048999 | 0.048999 | 0.048999 | 0.0 | 2.32 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.05 Other | | 0.2429 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54389 ave 54389 max 54389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54389 Ave neighs/atom = 468.871 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 : 254064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254064 -20.728628 -20.728628 -22.654427 24.769483 -26.703638 -66.029128 -20.728628 0 254100 -20.728897 -20.728897 0.43342315 -3.1546117 1.9876624 2.4672188 -20.728897 0 254200 -20.728913 -20.728913 -0.5501363 0.50573603 -0.0097819668 -2.146363 -20.728913 0 254300 -20.728914 -20.728914 0.83928932 0.057264554 1.4027468 1.0578566 -20.728914 0 254400 -20.728915 -20.728915 -0.24308213 -0.56521694 -0.44437123 0.28034176 -20.728915 0 254500 -20.728916 -20.728916 -0.064466163 -0.1166544 0.00079180615 -0.077535897 -20.728916 0 254600 -20.728916 -20.728916 2.7887588e-05 0.00014357105 0.00031187985 -0.00037178814 -20.728916 0 254606 -20.728916 -20.728916 0.00039707174 0.00048710511 0.00041105379 0.00029305633 -20.728916 0 Loop time of 1.16653 on 1 procs for 542 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7286282215 -20.7289156843 -20.7289156843 Force two-norm initial, final = 0.099007 1.54761e-06 Force max component initial, final = 0.0840404 6.19732e-07 Final line search alpha, max atom move = 1 6.19732e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0092 | 1.0092 | 1.0092 | 0.0 | 86.51 Neigh | 0.019675 | 0.019675 | 0.019675 | 0.0 | 1.69 Comm | 0.033842 | 0.033842 | 0.033842 | 0.0 | 2.90 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.06 Other | | 0.103 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54417 ave 54417 max 54417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54417 Ave neighs/atom = 469.112 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 : 254606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254606 -20.731025 -20.731025 -7.727016 26.041819 -24.939039 -24.283828 -20.731025 0 254700 -20.73108 -20.73108 0.33290933 0.29369876 0.39281657 0.31221265 -20.73108 0 254800 -20.73108 -20.73108 -0.32920981 0.029467152 -0.40744765 -0.60964894 -20.73108 0 254900 -20.73108 -20.73108 0.041800309 0.065763773 0.028626895 0.031010258 -20.73108 0 255000 -20.73108 -20.73108 0.0004854843 -0.0066567852 0.0064224634 0.0016907746 -20.73108 0 255033 -20.73108 -20.73108 -0.0017935656 -0.0048142568 0.00038494504 -0.00095138514 -20.73108 0 Loop time of 1.00625 on 1 procs for 427 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.731024812 -20.7310802336 -20.7310802336 Force two-norm initial, final = 0.0562814 6.85555e-06 Force max component initial, final = 0.0331389 6.12479e-06 Final line search alpha, max atom move = 1 6.12479e-06 Iterations, force evaluations = 427 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86155 | 0.86155 | 0.86155 | 0.0 | 85.62 Neigh | 0.0045791 | 0.0045791 | 0.0045791 | 0.0 | 0.46 Comm | 0.023643 | 0.023643 | 0.023643 | 0.0 | 2.35 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.05 Other | | 0.1159 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54473 ave 54473 max 54473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54473 Ave neighs/atom = 469.595 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 : 255033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255033 -20.727883 -20.727883 12.697471 24.929192 -20.564506 33.727728 -20.727883 0 255100 -20.727969 -20.727969 0.068399419 -0.71284815 0.50983168 0.40821472 -20.727969 0 255200 -20.72797 -20.72797 0.089829902 0.21281039 0.063812635 -0.0071333206 -20.72797 0 255300 -20.72797 -20.72797 0.1657943 0.096599551 0.40082534 -4.1980224e-05 -20.72797 0 255400 -20.72797 -20.72797 0.0012467125 0.0031405407 -0.0022545512 0.0028541481 -20.72797 0 255500 -20.72797 -20.72797 -0.002971824 -0.0075515085 0.0097201261 -0.01108409 -20.72797 0 255600 -20.72797 -20.72797 -1.9201314e-05 1.6613648e-05 -2.1896338e-05 -5.2321252e-05 -20.72797 0 255700 -20.72797 -20.72797 -3.6197673e-06 5.5717969e-06 -1.8809495e-05 2.3783963e-06 -20.72797 0 255800 -20.72797 -20.72797 -1.1177582e-08 2.736793e-07 -1.6828828e-07 -1.3892377e-07 -20.72797 0 255900 -20.72797 -20.72797 4.0071219e-10 1.1529164e-09 3.3668208e-09 -3.3176007e-09 -20.72797 0 255952 -20.72797 -20.72797 1.2998076e-10 4.7228428e-10 -6.4618008e-11 -1.7723989e-11 -20.72797 0 Loop time of 1.68509 on 1 procs for 919 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7278825444 -20.7279704723 -20.7279704723 Force two-norm initial, final = 0.061071 8.56193e-13 Force max component initial, final = 0.0429166 6.00953e-13 Final line search alpha, max atom move = 1 6.00953e-13 Iterations, force evaluations = 919 1837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4471 | 1.4471 | 1.4471 | 0.0 | 85.88 Neigh | 0.0059834 | 0.0059834 | 0.0059834 | 0.0 | 0.36 Comm | 0.071475 | 0.071475 | 0.071475 | 0.0 | 4.24 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.02 Modify | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 0.07 Other | | 0.1592 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54488 ave 54488 max 54488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54488 Ave neighs/atom = 469.724 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 : 255952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255952 -20.719072 -20.719072 34.64114 21.268908 -14.520136 97.174648 -20.719072 0 256000 -20.719585 -20.719585 -18.4798 -25.154704 -9.4156626 -20.869034 -20.719585 0 256100 -20.719611 -20.719611 -0.0046664484 -0.28959909 0.24589849 0.029701254 -20.719611 0 256200 -20.719612 -20.719612 0.045335021 0.0033854173 0.095603476 0.037016169 -20.719612 0 256296 -20.719612 -20.719612 -0.00010417104 -0.010219157 0.0019555934 0.0079510509 -20.719612 0 Loop time of 0.573539 on 1 procs for 344 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7190717454 -20.7196118853 -20.7196118853 Force two-norm initial, final = 0.132925 1.72441e-05 Force max component initial, final = 0.123662 1.3008e-05 Final line search alpha, max atom move = 1 1.3008e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47259 | 0.47259 | 0.47259 | 0.0 | 82.40 Neigh | 0.018664 | 0.018664 | 0.018664 | 0.0 | 3.25 Comm | 0.020627 | 0.020627 | 0.020627 | 0.0 | 3.60 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.08 Other | | 0.06111 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54484 ave 54484 max 54484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54484 Ave neighs/atom = 469.69 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 : 256296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256296 -20.706136 -20.706136 52.531212 14.967413 -8.0739952 150.70022 -20.706136 0 256300 -20.70646 -20.70646 -110.86659 -185.09354 -187.49274 39.986516 -20.70646 0 256400 -20.707324 -20.707324 -1.3551044 -2.1191129 -2.0313607 0.085160238 -20.707324 0 256500 -20.707331 -20.707331 1.7056474 1.6924295 2.6388369 0.78567575 -20.707331 0 256600 -20.707333 -20.707333 0.18116507 -0.37942778 0.56159518 0.36132779 -20.707333 0 256700 -20.707334 -20.707334 -0.040018225 -0.040292264 -0.031641654 -0.048120756 -20.707334 0 256800 -20.707334 -20.707334 0.0011105164 0.0016308996 0.0011297279 0.00057092172 -20.707334 0 256900 -20.707334 -20.707334 -0.00010254778 0.00024417744 -0.00025611927 -0.0002957015 -20.707334 0 257000 -20.707334 -20.707334 1.5180888e-06 0.00018793413 -0.00013161717 -5.1762693e-05 -20.707334 0 257009 -20.707334 -20.707334 9.512962e-08 1.9692067e-07 3.0890251e-07 -2.2043432e-07 -20.707334 0 Loop time of 1.49329 on 1 procs for 713 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7061355516 -20.7073343366 -20.7073343366 Force two-norm initial, final = 0.200664 1.47467e-08 Force max component initial, final = 0.191829 3.57937e-09 Final line search alpha, max atom move = 0.5 1.78969e-09 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2607 | 1.2607 | 1.2607 | 0.0 | 84.43 Neigh | 0.071309 | 0.071309 | 0.071309 | 0.0 | 4.78 Comm | 0.041896 | 0.041896 | 0.041896 | 0.0 | 2.81 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.05 Other | | 0.1183 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54473 ave 54473 max 54473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54473 Ave neighs/atom = 469.595 Neighbor list builds = 43 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 : 257009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257009 -20.691323 -20.691323 62.370571 7.2654935 -3.0096508 182.85587 -20.691323 0 257100 -20.693007 -20.693007 0.24782475 0.06937308 0.065801828 0.60829934 -20.693007 0 257200 -20.693014 -20.693014 0.10625357 0.12168409 0.081924545 0.11515207 -20.693014 0 257300 -20.693014 -20.693014 -0.019525019 -0.014502824 -0.014595111 -0.029477122 -20.693014 0 257400 -20.693014 -20.693014 0.00083273433 -0.0025864311 -0.0001983413 0.0052829754 -20.693014 0 257500 -20.693014 -20.693014 0.0007338558 -0.00089079455 0.0001284975 0.0029638645 -20.693014 0 257600 -20.693014 -20.693014 0.00025065577 -3.0809197e-05 -0.00019298057 0.00097575707 -20.693014 0 257652 -20.693014 -20.693014 0.00040767682 -0.0025173637 -0.00020200602 0.0039424002 -20.693014 0 Loop time of 1.40087 on 1 procs for 643 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6913225525 -20.6930139122 -20.6930139122 Force two-norm initial, final = 0.242165 6.33904e-06 Force max component initial, final = 0.232857 5.02001e-06 Final line search alpha, max atom move = 1 5.02001e-06 Iterations, force evaluations = 643 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1492 | 1.1492 | 1.1492 | 0.0 | 82.03 Neigh | 0.049806 | 0.049806 | 0.049806 | 0.0 | 3.56 Comm | 0.038749 | 0.038749 | 0.038749 | 0.0 | 2.77 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.06 Other | | 0.1622 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54473 ave 54473 max 54473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54473 Ave neighs/atom = 469.595 Neighbor list builds = 45 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 : 257652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257652 -20.676434 -20.676434 65.426753 0.81460761 0.7190658 194.74659 -20.676434 0 257700 -20.678225 -20.678225 1.5595262 1.8906756 1.0517854 1.7361174 -20.678225 0 257800 -20.678288 -20.678288 -0.18549223 -0.096196951 0.064082552 -0.52436231 -20.678288 0 257900 -20.678289 -20.678289 -0.29336873 -0.72268618 -0.079231332 -0.078188678 -20.678289 0 258000 -20.678289 -20.678289 -0.38194833 -0.44552842 -0.27696922 -0.42334734 -20.678289 0 258100 -20.678289 -20.678289 0.0061423088 0.0059845808 -0.0062745886 0.018716934 -20.678289 0 258200 -20.678289 -20.678289 -0.00063793659 -0.00038550115 -0.0014464747 -8.1833906e-05 -20.678289 0 258288 -20.678289 -20.678289 0.00024527251 6.7702106e-05 0.00031922639 0.00034888903 -20.678289 0 Loop time of 1.39031 on 1 procs for 636 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6764339869 -20.6782891 -20.6782891 Force two-norm initial, final = 0.257534 6.28838e-07 Force max component initial, final = 0.248124 4.44486e-07 Final line search alpha, max atom move = 1 4.44486e-07 Iterations, force evaluations = 636 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1367 | 1.1367 | 1.1367 | 0.0 | 81.76 Neigh | 0.042991 | 0.042991 | 0.042991 | 0.0 | 3.09 Comm | 0.052497 | 0.052497 | 0.052497 | 0.0 | 3.78 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.05 Other | | 0.1572 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54453 ave 54453 max 54453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54453 Ave neighs/atom = 469.422 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 : 258288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258288 -20.662526 -20.662526 62.61304 -4.4751156 2.1741633 190.14007 -20.662526 0 258300 -20.663938 -20.663938 -1.2520986 -9.483803 4.335535 1.3919723 -20.663938 0 258400 -20.664267 -20.664267 -1.6919555 0.91078635 -3.5535245 -2.4331283 -20.664267 0 258500 -20.664269 -20.664269 -0.83343057 -0.98773213 -1.0008256 -0.51173401 -20.664269 0 258600 -20.66427 -20.66427 0.077864923 0.061888589 0.12579456 0.045911624 -20.66427 0 258700 -20.66427 -20.66427 0.00037727397 -0.0007450238 0.00089707412 0.00097977159 -20.66427 0 258800 -20.66427 -20.66427 -0.00061852236 -0.0007898155 -0.00036017879 -0.00070557278 -20.66427 0 258863 -20.66427 -20.66427 -2.0094719e-05 -2.6307182e-05 -2.321804e-05 -1.0758935e-05 -20.66427 0 Loop time of 0.975466 on 1 procs for 575 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6625261606 -20.6642701068 -20.6642701068 Force two-norm initial, final = 0.25141 5.41433e-08 Force max component initial, final = 0.242387 3.35579e-08 Final line search alpha, max atom move = 1 3.35579e-08 Iterations, force evaluations = 575 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80124 | 0.80124 | 0.80124 | 0.0 | 82.14 Neigh | 0.033934 | 0.033934 | 0.033934 | 0.0 | 3.48 Comm | 0.035515 | 0.035515 | 0.035515 | 0.0 | 3.64 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.07 Other | | 0.104 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54399 ave 54399 max 54399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54399 Ave neighs/atom = 468.957 Neighbor list builds = 33 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258863 -20.6501 -20.6501 57.436222 -7.0077646 3.1331766 176.18326 -20.6501 0 258900 -20.651493 -20.651493 -3.1780296 -2.6520977 -3.1893817 -3.6926093 -20.651493 0 259000 -20.651566 -20.651566 -2.9993634 0.73040583 -2.2321907 -7.4963053 -20.651566 0 259100 -20.651583 -20.651583 -0.012984565 0.39375098 0.089771363 -0.52247604 -20.651583 0 259200 -20.651583 -20.651583 0.0039510803 0.052906416 -0.012798244 -0.028254931 -20.651583 0 259254 -20.651583 -20.651583 0.0071194183 0.0064797582 0.0047063002 0.010172196 -20.651583 0 Loop time of 0.810227 on 1 procs for 391 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6500996897 -20.6515828901 -20.6515828901 Force two-norm initial, final = 0.232941 1.66883e-05 Force max component initial, final = 0.224718 1.29741e-05 Final line search alpha, max atom move = 1 1.29741e-05 Iterations, force evaluations = 391 781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62668 | 0.62668 | 0.62668 | 0.0 | 77.35 Neigh | 0.048516 | 0.048516 | 0.048516 | 0.0 | 5.99 Comm | 0.025081 | 0.025081 | 0.025081 | 0.0 | 3.10 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.06 Other | | 0.1094 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54354 ave 54354 max 54354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54354 Ave neighs/atom = 468.569 Neighbor list builds = 43 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259254 -20.63935 -20.63935 50.31801 -8.946161 3.5142684 156.38592 -20.63935 0 259300 -20.640471 -20.640471 -12.168609 -5.3562962 -10.614628 -20.534904 -20.640471 0 259400 -20.640515 -20.640515 0.090970474 -0.037208648 -0.037567524 0.3476876 -20.640515 0 259500 -20.640515 -20.640515 0.15430357 -0.10177414 0.064392955 0.5002919 -20.640515 0 259600 -20.640515 -20.640515 0.14503609 0.17022309 0.19394324 0.070941952 -20.640515 0 259700 -20.640516 -20.640516 0.0017633259 0.014314847 0.0010693841 -0.010094253 -20.640516 0 259800 -20.640516 -20.640516 0.0012244017 0.0037176748 -0.00047314122 0.00042867141 -20.640516 0 259806 -20.640516 -20.640516 -7.0920323e-05 0.00014525144 -0.00020766492 -0.00015034749 -20.640516 0 Loop time of 1.73224 on 1 procs for 552 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6393501575 -20.640515631 -20.640515631 Force two-norm initial, final = 0.206844 8.23235e-07 Force max component initial, final = 0.199571 2.65122e-07 Final line search alpha, max atom move = 0.5 1.32561e-07 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.393 | 1.393 | 1.393 | 0.0 | 80.41 Neigh | 0.051417 | 0.051417 | 0.051417 | 0.0 | 2.97 Comm | 0.085751 | 0.085751 | 0.085751 | 0.0 | 4.95 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.04 Other | | 0.2013 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54302 ave 54302 max 54302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54302 Ave neighs/atom = 468.121 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 : 259806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259806 -20.630305 -20.630305 42.108454 -9.5728823 3.1199004 132.77834 -20.630305 0 259900 -20.631154 -20.631154 2.2495795 -3.8125204 2.3065169 8.254742 -20.631154 0 260000 -20.631159 -20.631159 0.16146223 -0.24233686 0.16791291 0.55881063 -20.631159 0 260100 -20.631159 -20.631159 -0.015084384 -0.059577038 -0.11033029 0.12465417 -20.631159 0 260200 -20.631159 -20.631159 -0.00088853292 0.005362042 -0.005639447 -0.0023881938 -20.631159 0 260300 -20.631159 -20.631159 -8.5005073e-06 0.00016137945 -8.5170334e-05 -0.00010171064 -20.631159 0 260400 -20.631159 -20.631159 -1.7407758e-07 -3.3698968e-06 1.9377991e-06 9.0986496e-07 -20.631159 0 260500 -20.631159 -20.631159 -4.0260503e-08 8.8436855e-08 -1.2405168e-08 -1.968132e-07 -20.631159 0 260516 -20.631159 -20.631159 3.5539934e-10 1.7139377e-08 -2.7840685e-09 -1.328911e-08 -20.631159 0 Loop time of 1.80127 on 1 procs for 710 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6303045886 -20.6311587091 -20.6311587091 Force two-norm initial, final = 0.175802 4.56297e-11 Force max component initial, final = 0.169524 2.18928e-11 Final line search alpha, max atom move = 0.5 1.09464e-11 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5114 | 1.5114 | 1.5114 | 0.0 | 83.91 Neigh | 0.074507 | 0.074507 | 0.074507 | 0.0 | 4.14 Comm | 0.042108 | 0.042108 | 0.042108 | 0.0 | 2.34 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.05 Other | | 0.1723 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54266 ave 54266 max 54266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54266 Ave neighs/atom = 467.81 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 : 260516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260516 -20.622909 -20.622909 34.293851 -9.0301177 2.5504302 109.36124 -20.622909 0 260600 -20.623487 -20.623487 -2.3103973 -3.7670861 -0.86713204 -2.2969739 -20.623487 0 260700 -20.623494 -20.623494 -1.3046014 -1.0305557 -1.6948539 -1.1883945 -20.623494 0 260800 -20.623495 -20.623495 -0.40372896 -0.19942319 -0.66069256 -0.35107113 -20.623495 0 260900 -20.623495 -20.623495 0.0052767129 0.060633648 -0.18505606 0.14025255 -20.623495 0 261000 -20.623495 -20.623495 -0.030638513 0.049384379 0.10375135 -0.24505126 -20.623495 0 261100 -20.623495 -20.623495 0.0093250147 -0.015284259 0.012355138 0.030904166 -20.623495 0 261200 -20.623495 -20.623495 -0.0053716071 0.0082016389 -0.010569005 -0.013747456 -20.623495 0 261300 -20.623495 -20.623495 0.0017316907 0.0028312939 0.00050677233 0.0018570059 -20.623495 0 261400 -20.623495 -20.623495 0.00029358541 0.0002289919 -0.00088362378 0.0015353881 -20.623495 0 261500 -20.623495 -20.623495 8.4612618e-05 9.6885831e-05 5.5656984e-05 0.00010129504 -20.623495 0 261600 -20.623495 -20.623495 -7.5197956e-06 -6.6093352e-05 -2.6183078e-05 6.9717043e-05 -20.623495 0 261606 -20.623495 -20.623495 -3.7347462e-06 -1.8242428e-06 -1.4866057e-06 -7.8933902e-06 -20.623495 0 Loop time of 2.90772 on 1 procs for 1090 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6229094488 -20.623495175 -20.623495175 Force two-norm initial, final = 0.144881 1.66991e-08 Force max component initial, final = 0.139684 1.0082e-08 Final line search alpha, max atom move = 1 1.0082e-08 Iterations, force evaluations = 1090 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5483 | 2.5483 | 2.5483 | 0.0 | 87.64 Neigh | 0.030624 | 0.030624 | 0.030624 | 0.0 | 1.05 Comm | 0.095311 | 0.095311 | 0.095311 | 0.0 | 3.28 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.01 Modify | 0.0012741 | 0.0012741 | 0.0012741 | 0.0 | 0.04 Other | | 0.2319 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54242 ave 54242 max 54242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54242 Ave neighs/atom = 467.603 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 : 261606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261606 -20.617101 -20.617101 26.635384 -8.0692236 1.9897261 85.985649 -20.617101 0 261700 -20.617466 -20.617466 -1.9318936 -4.4548464 1.2544329 -2.5952674 -20.617466 0 261800 -20.61747 -20.61747 0.067660201 0.099417176 0.061887846 0.04167558 -20.61747 0 261900 -20.61747 -20.61747 0.010291582 -0.022566715 0.0079396358 0.045501826 -20.61747 0 262000 -20.61747 -20.61747 -0.0073601713 -0.008867552 0.00065198467 -0.013864947 -20.61747 0 262100 -20.61747 -20.61747 -0.00048111954 -0.00018908315 -0.00099789932 -0.00025637617 -20.61747 0 262200 -20.61747 -20.61747 -4.7693463e-06 -1.6462616e-05 -4.9956303e-08 2.2045332e-06 -20.61747 0 262300 -20.61747 -20.61747 -4.3581542e-08 1.1955643e-08 -4.9363784e-08 -9.3336486e-08 -20.61747 0 262397 -20.61747 -20.61747 3.7284173e-10 3.5926333e-10 -1.5570136e-09 2.3162754e-09 -20.61747 0 Loop time of 2.13031 on 1 procs for 791 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6171013555 -20.6174697134 -20.6174697134 Force two-norm initial, final = 0.114013 4.05576e-12 Force max component initial, final = 0.109865 2.95953e-12 Final line search alpha, max atom move = 1 2.95953e-12 Iterations, force evaluations = 791 1581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7909 | 1.7909 | 1.7909 | 0.0 | 84.07 Neigh | 0.060425 | 0.060425 | 0.060425 | 0.0 | 2.84 Comm | 0.045207 | 0.045207 | 0.045207 | 0.0 | 2.12 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.04 Other | | 0.2326 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54226 ave 54226 max 54226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54226 Ave neighs/atom = 467.466 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 : 262397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262397 -20.612824 -20.612824 19.790226 -5.9006904 1.921096 63.350273 -20.612824 0 262400 -20.612847 -20.612847 20.832108 7.8011001 5.1366502 49.558574 -20.612847 0 262500 -20.613025 -20.613025 0.73123244 0.025825675 1.0081504 1.1597212 -20.613025 0 262600 -20.613026 -20.613026 -0.2193777 0.61902625 -0.73353925 -0.54362011 -20.613026 0 262700 -20.613027 -20.613027 -0.22201587 -0.7170544 0.27923594 -0.22822913 -20.613027 0 262800 -20.613028 -20.613028 0.088035325 0.26760464 -0.12295484 0.11945618 -20.613028 0 262900 -20.613028 -20.613028 0.026838823 -0.0033579549 0.053326876 0.030547549 -20.613028 0 263000 -20.613028 -20.613028 0.013253738 0.024561176 0.00093492287 0.014265115 -20.613028 0 263100 -20.613028 -20.613028 0.00059583552 0.0070092971 -0.0043671412 -0.00085464938 -20.613028 0 263200 -20.613028 -20.613028 -1.6994324e-05 -0.00017512929 -5.2413583e-05 0.0001765599 -20.613028 0 263300 -20.613028 -20.613028 6.030842e-07 4.0564326e-06 2.8841488e-06 -5.1313289e-06 -20.613028 0 263400 -20.613028 -20.613028 1.2868414e-06 -9.5320123e-07 5.6097603e-07 4.2527494e-06 -20.613028 0 263483 -20.613028 -20.613028 5.6242324e-10 2.4009138e-11 1.023852e-09 6.3940858e-10 -20.613028 0 Loop time of 2.58287 on 1 procs for 1086 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6128244225 -20.6130278478 -20.6130278478 Force two-norm initial, final = 0.0840114 6.38346e-12 Force max component initial, final = 0.0809658 1.53636e-12 Final line search alpha, max atom move = 0.5 7.68179e-13 Iterations, force evaluations = 1086 2171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1296 | 2.1296 | 2.1296 | 0.0 | 82.45 Neigh | 0.020421 | 0.020421 | 0.020421 | 0.0 | 0.79 Comm | 0.10803 | 0.10803 | 0.10803 | 0.0 | 4.18 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.01 Modify | 0.0013533 | 0.0013533 | 0.0013533 | 0.0 | 0.05 Other | | 0.3231 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54205 ave 54205 max 54205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54205 Ave neighs/atom = 467.284 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 : 263483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263483 -20.610022 -20.610022 12.733036 -4.3867533 1.0184815 41.56738 -20.610022 0 263500 -20.610099 -20.610099 -2.4782633 -1.7562223 -3.8141264 -1.8644413 -20.610099 0 263600 -20.610109 -20.610109 -0.66511412 -1.0168733 0.037237176 -1.0157062 -20.610109 0 263700 -20.610111 -20.610111 -0.20367615 0.32816121 -0.83985374 -0.099335905 -20.610111 0 263800 -20.610111 -20.610111 -0.15706692 -0.20836749 0.17957104 -0.44240432 -20.610111 0 263900 -20.610111 -20.610111 0.028298592 0.022524194 -0.015564761 0.077936342 -20.610111 0 264000 -20.610111 -20.610111 0.0027670129 0.0021145658 0.024540095 -0.018353622 -20.610111 0 264100 -20.610111 -20.610111 0.0056470921 0.013406609 0.012225354 -0.0086906869 -20.610111 0 264200 -20.610111 -20.610111 -0.0030227871 0.0037981401 -0.010342376 -0.0025241254 -20.610111 0 264214 -20.610111 -20.610111 -0.0022849446 -0.0062248175 -0.0034509091 0.0028208927 -20.610111 0 Loop time of 2.36668 on 1 procs for 731 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6100219954 -20.6101113874 -20.6101113874 Force two-norm initial, final = 0.0551759 9.86699e-06 Force max component initial, final = 0.0531369 7.95858e-06 Final line search alpha, max atom move = 1 7.95858e-06 Iterations, force evaluations = 731 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9885 | 1.9885 | 1.9885 | 0.0 | 84.02 Neigh | 0.0095825 | 0.0095825 | 0.0095825 | 0.0 | 0.40 Comm | 0.09794 | 0.09794 | 0.09794 | 0.0 | 4.14 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.04 Other | | 0.2696 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54218 ave 54218 max 54218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54218 Ave neighs/atom = 467.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264214 -20.608665 -20.608665 6.2624274 -1.87803 0.45650403 20.208808 -20.608665 0 264300 -20.608688 -20.608688 -0.033009827 0.019632462 -0.12647156 0.0078096175 -20.608688 0 264400 -20.608688 -20.608688 0.0020840331 0.019480621 0.035920661 -0.049149183 -20.608688 0 264500 -20.608688 -20.608688 -0.00021134964 0.0039104646 0.00064741366 -0.0051919272 -20.608688 0 264600 -20.608688 -20.608688 -0.0020248456 0.0015835244 0.0017391128 -0.009397174 -20.608688 0 264623 -20.608688 -20.608688 -2.4495058e-06 -3.0667655e-06 4.7944972e-06 -9.0762491e-06 -20.608688 0 Loop time of 1.24203 on 1 procs for 409 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6086654051 -20.6086882061 -20.6086882061 Force two-norm initial, final = 0.0268433 2.47766e-07 Force max component initial, final = 0.0258372 4.56616e-08 Final line search alpha, max atom move = 0.5 2.28308e-08 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1053 | 1.1053 | 1.1053 | 0.0 | 89.00 Neigh | 0.0049703 | 0.0049703 | 0.0049703 | 0.0 | 0.40 Comm | 0.022175 | 0.022175 | 0.022175 | 0.0 | 1.79 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.04 Other | | 0.109 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54209 ave 54209 max 54209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54209 Ave neighs/atom = 467.319 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 : 264623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264623 -20.608731 -20.608731 0.0932825 0.55283005 0.077509227 -0.35049177 -20.608731 0 264700 -20.608733 -20.608733 0.035583353 0.11480204 0.10529102 -0.113343 -20.608733 0 264800 -20.608733 -20.608733 -0.011871383 -0.0085188973 -0.0099971709 -0.017098081 -20.608733 0 264900 -20.608733 -20.608733 0.00036918546 -0.0015654148 -0.00094962281 0.003622594 -20.608733 0 265000 -20.608733 -20.608733 -5.8529392e-06 -1.8188979e-05 7.7349217e-06 -7.1047599e-06 -20.608733 0 265100 -20.608733 -20.608733 -2.2966493e-06 -5.9929338e-07 -4.9361123e-06 -1.3545421e-06 -20.608733 0 265172 -20.608733 -20.608733 -6.2406617e-09 -6.5609205e-09 -6.6300228e-09 -5.5310416e-09 -20.608733 0 Loop time of 1.77609 on 1 procs for 549 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6087310325 -20.6087327757 -20.6087327757 Force two-norm initial, final = 0.00205085 2.89636e-11 Force max component initial, final = 0.000712632 8.47714e-12 Final line search alpha, max atom move = 1 8.47714e-12 Iterations, force evaluations = 549 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4892 | 1.4892 | 1.4892 | 0.0 | 83.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055719 | 0.055719 | 0.055719 | 0.0 | 3.14 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.04 Other | | 0.2304 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54210 ave 54210 max 54210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54210 Ave neighs/atom = 467.328 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 : 265172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265172 -20.610223 -20.610223 -6.1773839 2.1066061 -0.095521581 -20.543236 -20.610223 0 265200 -20.610245 -20.610245 1.6139195 3.2193895 1.9542551 -0.33188609 -20.610245 0 265300 -20.610247 -20.610247 0.12110109 0.12337195 0.20762026 0.03231106 -20.610247 0 265400 -20.610247 -20.610247 0.062197215 0.12697965 0.0091208885 0.050491105 -20.610247 0 265427 -20.610247 -20.610247 0.00077215366 0.0011194916 0.002580133 -0.0013831636 -20.610247 0 Loop time of 0.83832 on 1 procs for 255 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6102227705 -20.6102471994 -20.6102471994 Force two-norm initial, final = 0.0273023 7.61283e-06 Force max component initial, final = 0.0262666 3.29874e-06 Final line search alpha, max atom move = 1 3.29874e-06 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66725 | 0.66725 | 0.66725 | 0.0 | 79.59 Neigh | 0.041719 | 0.041719 | 0.041719 | 0.0 | 4.98 Comm | 0.045271 | 0.045271 | 0.045271 | 0.0 | 5.40 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.04 Other | | 0.08367 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54172 ave 54172 max 54172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54172 Ave neighs/atom = 467 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 : 265427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265427 -20.613158 -20.613158 -12.196941 4.2502668 -0.62064949 -40.220441 -20.613158 0 265500 -20.613247 -20.613247 0.13976279 0.1011396 0.0042064475 0.31394232 -20.613247 0 265600 -20.613248 -20.613248 -0.17643652 -0.28991515 -0.1324833 -0.1069111 -20.613248 0 265700 -20.613248 -20.613248 0.0015966347 -0.00058732478 0.010063856 -0.0046866272 -20.613248 0 265782 -20.613248 -20.613248 -8.5450922e-08 -4.6436876e-07 9.7766405e-07 -7.6964805e-07 -20.613248 0 Loop time of 0.577226 on 1 procs for 355 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6131578491 -20.6132479913 -20.6132479913 Force two-norm initial, final = 0.0533805 7.32392e-08 Force max component initial, final = 0.0514222 2.0174e-08 Final line search alpha, max atom move = 0.5 1.0087e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45728 | 0.45728 | 0.45728 | 0.0 | 79.22 Neigh | 0.013143 | 0.013143 | 0.013143 | 0.0 | 2.28 Comm | 0.053988 | 0.053988 | 0.053988 | 0.0 | 9.35 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.07 Other | | 0.05233 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54189 ave 54189 max 54189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54189 Ave neighs/atom = 467.147 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 : 265782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265782 -20.617575 -20.617575 -18.804292 5.0040523 -1.739069 -59.67786 -20.617575 0 265800 -20.617744 -20.617744 -4.089498 -6.4878773 -3.7876645 -1.992952 -20.617744 0 265900 -20.617775 -20.617775 0.03466288 -0.025516649 0.21946571 -0.089960418 -20.617775 0 266000 -20.617775 -20.617775 0.0052576604 -0.0056289139 0.0010899371 0.020311958 -20.617775 0 266100 -20.617775 -20.617775 0.00073533079 -0.00022660968 0.0018662635 0.00056633855 -20.617775 0 266142 -20.617775 -20.617775 7.2382376e-06 1.4941631e-05 2.2861034e-06 4.4869785e-06 -20.617775 0 Loop time of 0.99867 on 1 procs for 360 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6175747397 -20.6177747663 -20.6177747663 Force two-norm initial, final = 0.0790468 7.76845e-07 Force max component initial, final = 0.076288 1.76723e-07 Final line search alpha, max atom move = 0.5 8.83613e-08 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86469 | 0.86469 | 0.86469 | 0.0 | 86.58 Neigh | 0.011791 | 0.011791 | 0.011791 | 0.0 | 1.18 Comm | 0.020014 | 0.020014 | 0.020014 | 0.0 | 2.00 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.04 Other | | 0.1017 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54196 ave 54196 max 54196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54196 Ave neighs/atom = 467.207 Neighbor list builds = 13 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 : 266142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266142 -20.623528 -20.623528 -24.713125 6.4701702 -2.0045775 -78.604968 -20.623528 0 266200 -20.623873 -20.623873 -2.16926 -2.1877917 0.12688221 -4.4468705 -20.623873 0 266300 -20.62388 -20.62388 -0.18218154 -0.47355323 -0.051955526 -0.021035873 -20.62388 0 266400 -20.62388 -20.62388 -0.0086067207 -0.0017160102 -0.0035771327 -0.020527019 -20.62388 0 266500 -20.62388 -20.62388 -0.0048912124 -0.0027125763 -0.0035958556 -0.0083652054 -20.62388 0 266571 -20.62388 -20.62388 -0.0029948796 -0.0069424309 0.0020381141 -0.0040803221 -20.62388 0 Loop time of 0.827506 on 1 procs for 429 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6235276696 -20.6238801705 -20.6238801705 Force two-norm initial, final = 0.104088 1.06763e-05 Force max component initial, final = 0.100462 8.87007e-06 Final line search alpha, max atom move = 1 8.87007e-06 Iterations, force evaluations = 429 857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6678 | 0.6678 | 0.6678 | 0.0 | 80.70 Neigh | 0.050061 | 0.050061 | 0.050061 | 0.0 | 6.05 Comm | 0.023655 | 0.023655 | 0.023655 | 0.0 | 2.86 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.05 Other | | 0.08545 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54230 ave 54230 max 54230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54230 Ave neighs/atom = 467.5 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 : 266571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266571 -20.631079 -20.631079 -30.64537 7.390581 -2.5320885 -96.794604 -20.631079 0 266600 -20.631579 -20.631579 -2.2519775 -5.321375 -1.7145734 0.28001591 -20.631579 0 266700 -20.631624 -20.631624 0.77039128 0.062995972 1.0242427 1.2239351 -20.631624 0 266800 -20.631625 -20.631625 -0.0012149423 0.001722795 -0.0031677206 -0.0021999013 -20.631625 0 266900 -20.631625 -20.631625 8.7993469e-05 9.2908861e-05 6.854037e-05 0.00010253118 -20.631625 0 266926 -20.631625 -20.631625 8.0615904e-08 2.554997e-06 -1.7879609e-06 -5.251884e-07 -20.631625 0 Loop time of 0.543811 on 1 procs for 355 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 = -20.6310786951 -20.6316254386 -20.6316254386 Force two-norm initial, final = 0.128147 9.72093e-08 Force max component initial, final = 0.123674 2.05636e-08 Final line search alpha, max atom move = 0.5 1.02818e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44577 | 0.44577 | 0.44577 | 0.0 | 81.97 Neigh | 0.022857 | 0.022857 | 0.022857 | 0.0 | 4.20 Comm | 0.019565 | 0.019565 | 0.019565 | 0.0 | 3.60 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.07 Other | | 0.05516 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54260 ave 54260 max 54260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54260 Ave neighs/atom = 467.759 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 : 266926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266926 -20.64028 -20.64028 -36.788184 7.3420674 -3.0267041 -114.67992 -20.64028 0 267000 -20.641049 -20.641049 1.7492144 -1.0463244 0.73692041 5.5570472 -20.641049 0 267100 -20.641062 -20.641062 -0.23794826 0.16844955 -0.52839117 -0.35390314 -20.641062 0 267200 -20.641062 -20.641062 0.093464076 -0.10171126 0.13118393 0.25091955 -20.641062 0 267300 -20.641062 -20.641062 -0.002601502 0.045309529 -0.065773886 0.012659851 -20.641062 0 267389 -20.641062 -20.641062 -0.00072786463 -0.0011722319 -0.0013397131 0.00032835108 -20.641062 0 Loop time of 0.785179 on 1 procs for 463 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.640280494 -20.6410622084 -20.6410622084 Force two-norm initial, final = 0.151706 2.88325e-06 Force max component initial, final = 0.146475 1.71051e-06 Final line search alpha, max atom move = 1 1.71051e-06 Iterations, force evaluations = 463 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6491 | 0.6491 | 0.6491 | 0.0 | 82.67 Neigh | 0.027751 | 0.027751 | 0.027751 | 0.0 | 3.53 Comm | 0.025117 | 0.025117 | 0.025117 | 0.0 | 3.20 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.06 Other | | 0.08262 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54316 ave 54316 max 54316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54316 Ave neighs/atom = 468.241 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 : 267389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267389 -20.651158 -20.651158 -42.545971 6.9954683 -3.1290965 -131.50428 -20.651158 0 267400 -20.651984 -20.651984 -6.0315994 7.3118328 -18.669022 -6.7376092 -20.651984 0 267500 -20.652193 -20.652193 -6.4732447 -15.348267 -4.4362772 0.36480974 -20.652193 0 267600 -20.652201 -20.652201 -0.11549858 0.039937175 -0.46135414 0.074921216 -20.652201 0 267700 -20.652202 -20.652202 -0.2339676 -0.18986452 -0.13453802 -0.37750026 -20.652202 0 267800 -20.652202 -20.652202 0.0046054502 0.00057390335 0.002409216 0.010833231 -20.652202 0 267900 -20.652202 -20.652202 0.00021663914 8.1234217e-06 0.00097888843 -0.00033709442 -20.652202 0 268000 -20.652202 -20.652202 -5.6345376e-06 -1.7284512e-05 8.3454657e-06 -7.9645667e-06 -20.652202 0 268100 -20.652202 -20.652202 1.346438e-06 1.5117603e-06 1.3743537e-06 1.1532e-06 -20.652202 0 268200 -20.652202 -20.652202 6.5744578e-07 1.5405307e-06 -2.9085608e-07 7.2266267e-07 -20.652202 0 268300 -20.652202 -20.652202 1.4379184e-09 3.9564088e-09 -1.0822439e-09 1.4395901e-09 -20.652202 0 268400 -20.652202 -20.652202 2.9183834e-09 -2.6008195e-09 7.1076507e-09 4.2483191e-09 -20.652202 0 268409 -20.652202 -20.652202 -7.6843626e-10 -1.881954e-09 -1.2349578e-09 8.1160308e-10 -20.652202 0 Loop time of 1.73357 on 1 procs for 1020 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6511576484 -20.6522015872 -20.6522015872 Force two-norm initial, final = 0.173842 4.28713e-12 Force max component initial, final = 0.167894 2.40142e-12 Final line search alpha, max atom move = 1 2.40142e-12 Iterations, force evaluations = 1020 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4716 | 1.4716 | 1.4716 | 0.0 | 84.89 Neigh | 0.039046 | 0.039046 | 0.039046 | 0.0 | 2.25 Comm | 0.05298 | 0.05298 | 0.05298 | 0.0 | 3.06 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.02 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.06 Other | | 0.1686 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54335 ave 54335 max 54335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54335 Ave neighs/atom = 468.405 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 : 268409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268409 -20.663642 -20.663642 -47.519226 5.6063752 -2.6309632 -145.53309 -20.663642 0 268500 -20.66494 -20.66494 3.6161399 5.7463656 7.648484 -2.5464297 -20.66494 0 268600 -20.664947 -20.664947 -0.91615401 -1.6636569 -0.35968133 -0.72512375 -20.664947 0 268700 -20.664948 -20.664948 0.086354826 0.39545321 0.036277342 -0.17266607 -20.664948 0 268800 -20.664948 -20.664948 0.0025506467 0.07658108 -0.083625473 0.014696333 -20.664948 0 268900 -20.664948 -20.664948 0.021447708 0.019662312 0.017160159 0.027520653 -20.664948 0 269000 -20.664948 -20.664948 3.981602e-05 0.00040477436 -0.00018456004 -0.00010076626 -20.664948 0 269100 -20.664948 -20.664948 9.1453281e-07 1.7191729e-05 -1.3404221e-05 -1.043909e-06 -20.664948 0 269116 -20.664948 -20.664948 1.0269296e-07 7.9649022e-08 8.72583e-08 1.4117155e-07 -20.664948 0 Loop time of 1.4991 on 1 procs for 707 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.663641943 -20.6649479203 -20.6649479203 Force two-norm initial, final = 0.192292 1.97255e-08 Force max component initial, final = 0.185716 6.13224e-09 Final line search alpha, max atom move = 0.5 3.06612e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2247 | 1.2247 | 1.2247 | 0.0 | 81.69 Neigh | 0.043509 | 0.043509 | 0.043509 | 0.0 | 2.90 Comm | 0.087027 | 0.087027 | 0.087027 | 0.0 | 5.81 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.06 Other | | 0.1429 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54347 ave 54347 max 54347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54347 Ave neighs/atom = 468.509 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 : 269116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269116 -20.677478 -20.677478 -51.302004 3.2127677 -1.8343845 -155.28439 -20.677478 0 269200 -20.678978 -20.678978 -0.92780593 -0.57816243 -2.1642614 -0.040993961 -20.678978 0 269300 -20.678996 -20.678996 0.13514114 0.31791228 0.010054874 0.077456268 -20.678996 0 269400 -20.678996 -20.678996 0.0015734472 0.0035812751 0.00039250763 0.00074655875 -20.678996 0 269500 -20.678996 -20.678996 0.00010099476 0.00018013763 -4.7588794e-05 0.00017043545 -20.678996 0 269600 -20.678996 -20.678996 -3.4593812e-06 -7.8485329e-06 1.3320291e-05 -1.5849902e-05 -20.678996 0 269700 -20.678996 -20.678996 -1.8012334e-06 -8.2730576e-08 -4.6393702e-06 -6.8159938e-07 -20.678996 0 269744 -20.678996 -20.678996 1.1662827e-06 1.2321058e-06 1.2067634e-06 1.0599789e-06 -20.678996 0 Loop time of 1.1287 on 1 procs for 628 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6774782264 -20.6789960884 -20.6789960884 Force two-norm initial, final = 0.205128 2.63775e-09 Force max component initial, final = 0.198057 1.57046e-09 Final line search alpha, max atom move = 1 1.57046e-09 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91658 | 0.91658 | 0.91658 | 0.0 | 81.21 Neigh | 0.037173 | 0.037173 | 0.037173 | 0.0 | 3.29 Comm | 0.033838 | 0.033838 | 0.033838 | 0.0 | 3.00 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.06 Other | | 0.1403 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 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 : 269744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269744 -20.692096 -20.692096 -52.963402 -0.81037846 -0.78312219 -157.29671 -20.692096 0 269800 -20.693618 -20.693618 -4.1372782 -19.634133 3.373123 3.8491755 -20.693618 0 269900 -20.693691 -20.693691 1.4182195 1.2868403 2.1339554 0.83386285 -20.693691 0 270000 -20.693693 -20.693693 -0.05954788 -0.067006013 -0.36317696 0.25153933 -20.693693 0 270100 -20.693694 -20.693694 -0.012689795 -0.20205227 -0.23802051 0.4020034 -20.693694 0 270200 -20.693694 -20.693694 -0.018950471 -0.019857954 -0.037522325 0.00052886742 -20.693694 0 270300 -20.693694 -20.693694 -0.0030346228 -0.00081320017 -0.0014188465 -0.0068718216 -20.693694 0 270400 -20.693694 -20.693694 -7.812005e-05 -0.00011555204 -3.4305709e-05 -8.4502397e-05 -20.693694 0 270450 -20.693694 -20.693694 1.2899662e-07 2.2081167e-06 7.6982426e-07 -2.5909511e-06 -20.693694 0 Loop time of 1.37211 on 1 procs for 706 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6920961463 -20.6936936778 -20.6936936778 Force two-norm initial, final = 0.207892 4.41772e-08 Force max component initial, final = 0.200514 8.57723e-09 Final line search alpha, max atom move = 0.5 4.28861e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1136 | 1.1136 | 1.1136 | 0.0 | 81.16 Neigh | 0.06931 | 0.06931 | 0.06931 | 0.0 | 5.05 Comm | 0.081454 | 0.081454 | 0.081454 | 0.0 | 5.94 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.05 Other | | 0.1068 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54477 ave 54477 max 54477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54477 Ave neighs/atom = 469.629 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270450 -20.706452 -20.706452 -50.802439 -5.873767 2.6774921 -149.21104 -20.706452 0 270500 -20.707816 -20.707816 -5.4298206 -19.598292 12.931186 -9.6223553 -20.707816 0 270600 -20.707899 -20.707899 -0.66092739 1.3452902 0.90350462 -4.2315769 -20.707899 0 270700 -20.707903 -20.707903 -0.23679367 -0.72146514 0.81204559 -0.80096146 -20.707903 0 270800 -20.707904 -20.707904 0.036619402 -0.35290581 0.058463902 0.40430012 -20.707904 0 270900 -20.707904 -20.707904 0.089181443 -0.00036079866 0.18481509 0.083090039 -20.707904 0 271000 -20.707904 -20.707904 -0.001289805 -0.0022725633 -0.00062027717 -0.00097657469 -20.707904 0 271100 -20.707904 -20.707904 6.8868847e-06 -6.7853255e-05 6.3967076e-05 2.4546834e-05 -20.707904 0 271156 -20.707904 -20.707904 9.5665103e-08 -6.9843167e-07 5.6642599e-07 4.1900099e-07 -20.707904 0 Loop time of 1.46619 on 1 procs for 706 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.706452372 -20.7079039839 -20.7079039839 Force two-norm initial, final = 0.197455 1.71216e-08 Force max component initial, final = 0.190103 4.04221e-09 Final line search alpha, max atom move = 0.5 2.02111e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2112 | 1.2112 | 1.2112 | 0.0 | 82.61 Neigh | 0.087799 | 0.087799 | 0.087799 | 0.0 | 5.99 Comm | 0.040273 | 0.040273 | 0.040273 | 0.0 | 2.75 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.05 Other | | 0.126 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54541 ave 54541 max 54541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54541 Ave neighs/atom = 470.181 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 : 271156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271156 -20.718934 -20.718934 -43.592609 -12.761977 6.8402916 -124.85614 -20.718934 0 271200 -20.719902 -20.719902 21.635352 20.486051 36.111877 8.3081275 -20.719902 0 271300 -20.719965 -20.719965 0.28762894 0.090297818 0.34349308 0.42909593 -20.719965 0 271400 -20.719966 -20.719966 -0.031462865 0.2100071 -0.23621337 -0.068182326 -20.719966 0 271500 -20.719966 -20.719966 -0.019406768 0.034588266 0.053494954 -0.14630352 -20.719966 0 271600 -20.719966 -20.719966 -0.0091085639 0.031408164 -0.024717472 -0.034016383 -20.719966 0 271700 -20.719966 -20.719966 0.00087110848 -0.02189446 -0.0056053919 0.030113177 -20.719966 0 271800 -20.719966 -20.719966 0.0016134769 -0.0056782087 0.026270897 -0.015752258 -20.719966 0 271900 -20.719966 -20.719966 -0.0008903601 0.00041915723 0.00034929 -0.0034395275 -20.719966 0 272000 -20.719966 -20.719966 0.00064234409 0.0010911751 0.0009073359 -7.1478743e-05 -20.719966 0 272100 -20.719966 -20.719966 1.325409e-06 -1.1770852e-06 -5.0580369e-07 5.6591159e-06 -20.719966 0 272200 -20.719966 -20.719966 -3.0305463e-07 -7.8968145e-07 -6.7333349e-07 5.5385105e-07 -20.719966 0 272300 -20.719966 -20.719966 2.6562555e-08 2.9702882e-08 2.4031178e-08 2.5953606e-08 -20.719966 0 272400 -20.719966 -20.719966 2.4955579e-08 3.3665925e-09 6.7541404e-09 6.4746005e-08 -20.719966 0 272500 -20.719966 -20.719966 1.5679872e-08 -1.1418404e-08 3.2049972e-08 2.6408049e-08 -20.719966 0 272586 -20.719966 -20.719966 2.9395593e-10 -7.6206743e-11 6.2480803e-11 8.9559373e-10 -20.719966 0 Loop time of 3.25358 on 1 procs for 1430 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7189341586 -20.7199658732 -20.7199658732 Force two-norm initial, final = 0.16629 1.97629e-12 Force max component initial, final = 0.158994 1.14056e-12 Final line search alpha, max atom move = 1 1.14056e-12 Iterations, force evaluations = 1430 2856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8181 | 2.8181 | 2.8181 | 0.0 | 86.62 Neigh | 0.044047 | 0.044047 | 0.044047 | 0.0 | 1.35 Comm | 0.076282 | 0.076282 | 0.076282 | 0.0 | 2.34 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.01 Modify | 0.0016119 | 0.0016119 | 0.0016119 | 0.0 | 0.05 Other | | 0.3132 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54582 ave 54582 max 54582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54582 Ave neighs/atom = 470.534 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 : 272586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272586 -20.727552 -20.727552 -29.8565 -19.117573 13.333402 -83.78533 -20.727552 0 272600 -20.727933 -20.727933 -3.6144464 13.939032 6.2554043 -31.037776 -20.727933 0 272700 -20.728017 -20.728017 0.085726057 -0.5350664 0.96298295 -0.17073837 -20.728017 0 272800 -20.728019 -20.728019 0.25019464 0.19204085 -0.047123701 0.60566678 -20.728019 0 272900 -20.728019 -20.728019 0.0058870527 0.093051227 0.044988001 -0.12037807 -20.728019 0 273000 -20.728019 -20.728019 0.00019660666 0.0014793197 -0.0024614485 0.0015719488 -20.728019 0 273100 -20.728019 -20.728019 -1.5917933e-06 1.0613188e-05 -4.892317e-06 -1.0496251e-05 -20.728019 0 273200 -20.728019 -20.728019 -1.6144593e-06 5.7758967e-06 -4.8202297e-06 -5.7990448e-06 -20.728019 0 273224 -20.728019 -20.728019 6.2077418e-06 1.9187357e-06 6.3907461e-06 1.0313744e-05 -20.728019 0 Loop time of 1.53754 on 1 procs for 638 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7275522588 -20.728018667 -20.728018667 Force two-norm initial, final = 0.114938 1.61632e-08 Force max component initial, final = 0.10665 1.31292e-08 Final line search alpha, max atom move = 1 1.31292e-08 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2846 | 1.2846 | 1.2846 | 0.0 | 83.55 Neigh | 0.06655 | 0.06655 | 0.06655 | 0.0 | 4.33 Comm | 0.04935 | 0.04935 | 0.04935 | 0.0 | 3.21 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.04 Other | | 0.1362 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54566 ave 54566 max 54566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54566 Ave neighs/atom = 470.397 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273224 -20.730723 -20.730723 -10.919115 -24.263066 20.266847 -28.761126 -20.730723 0 273300 -20.730794 -20.730794 0.37878223 0.2515837 0.40315864 0.48160435 -20.730794 0 273400 -20.730795 -20.730795 0.07650199 0.060467367 0.086506308 0.082532295 -20.730795 0 273500 -20.730795 -20.730795 0.00012673909 -0.0016745314 0.025839084 -0.023784336 -20.730795 0 273600 -20.730795 -20.730795 -0.07838874 -0.17836629 -0.014402823 -0.042397104 -20.730795 0 273700 -20.730795 -20.730795 -0.011545386 -0.010222425 -0.0079240681 -0.016489665 -20.730795 0 273800 -20.730795 -20.730795 0.00017323652 0.00017688474 0.00017973504 0.00016308979 -20.730795 0 273900 -20.730795 -20.730795 -2.1271798e-07 1.3222262e-06 -2.1490142e-06 1.8863401e-07 -20.730795 0 273935 -20.730795 -20.730795 -7.9949531e-10 -2.9131788e-08 1.1335178e-07 -8.6618473e-08 -20.730795 0 Loop time of 1.66143 on 1 procs for 711 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7307231343 -20.7307952458 -20.7307952458 Force two-norm initial, final = 0.0557364 3.04913e-10 Force max component initial, final = 0.0366003 1.44216e-10 Final line search alpha, max atom move = 0.5 7.21079e-11 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4424 | 1.4424 | 1.4424 | 0.0 | 86.82 Neigh | 0.0079374 | 0.0079374 | 0.0079374 | 0.0 | 0.48 Comm | 0.069572 | 0.069572 | 0.069572 | 0.0 | 4.19 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.05 Other | | 0.1406 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54558 ave 54558 max 54558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54558 Ave neighs/atom = 470.328 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 : 273935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273935 -20.728298 -20.728298 8.5587649 -28.148647 26.185711 27.639231 -20.728298 0 274000 -20.728362 -20.728362 -0.80896485 -0.28888462 -0.83384472 -1.3041652 -20.728362 0 274100 -20.728363 -20.728363 0.22365805 -0.092290152 0.16829505 0.59496925 -20.728363 0 274200 -20.728364 -20.728364 0.14198598 0.35190938 0.00082558708 0.073222987 -20.728364 0 274300 -20.728364 -20.728364 -0.018374721 -0.22291862 0.044996205 0.12279826 -20.728364 0 274400 -20.728364 -20.728364 0.0020980553 -0.1319264 0.07857681 0.059643758 -20.728364 0 274500 -20.728364 -20.728364 -0.0027256012 -0.0048154396 -0.004190772 0.00082940811 -20.728364 0 274586 -20.728364 -20.728364 0.00020969356 -0.00058321685 0.00076049147 0.00045180604 -20.728364 0 Loop time of 1.57693 on 1 procs for 651 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7282984971 -20.7283642484 -20.7283642484 Force two-norm initial, final = 0.0613885 1.54815e-06 Force max component initial, final = 0.0358177 9.67608e-07 Final line search alpha, max atom move = 1 9.67608e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3644 | 1.3644 | 1.3644 | 0.0 | 86.52 Neigh | 0.0048401 | 0.0048401 | 0.0048401 | 0.0 | 0.31 Comm | 0.060896 | 0.060896 | 0.060896 | 0.0 | 3.86 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.05 Other | | 0.146 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54337 ave 54337 max 54337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54337 Ave neighs/atom = 468.422 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 : 274586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274586 -20.721709 -20.721709 25.325516 -27.397188 29.400849 73.972888 -20.721709 0 274600 -20.721968 -20.721968 -2.2292183 -2.5301072 -0.2786862 -3.8788615 -20.721968 0 274700 -20.72203 -20.72203 0.6299141 -1.4388777 -0.79913807 4.1277581 -20.72203 0 274800 -20.722031 -20.722031 0.024089141 -0.057191009 0.13509779 -0.0056393562 -20.722031 0 274900 -20.722031 -20.722031 0.0029223175 -0.0034872586 -0.025538522 0.037792733 -20.722031 0 275000 -20.722031 -20.722031 -0.0012418103 -0.0052370027 0.0022072645 -0.00069569292 -20.722031 0 275098 -20.722031 -20.722031 0.0005186261 0.00119303 0.00035321159 9.6367407e-06 -20.722031 0 Loop time of 0.984475 on 1 procs for 512 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7217086987 -20.7220306692 -20.7220306692 Force two-norm initial, final = 0.110582 1.60788e-06 Force max component initial, final = 0.0941332 1.51878e-06 Final line search alpha, max atom move = 1 1.51878e-06 Iterations, force evaluations = 512 1023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82695 | 0.82695 | 0.82695 | 0.0 | 84.00 Neigh | 0.012128 | 0.012128 | 0.012128 | 0.0 | 1.23 Comm | 0.02661 | 0.02661 | 0.02661 | 0.0 | 2.70 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.05 Other | | 0.1182 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54379 ave 54379 max 54379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54379 Ave neighs/atom = 468.784 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 : 275098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275098 -20.714002 -20.714002 31.942136 6.781649 -0.54052475 89.585284 -20.714002 0 275100 -20.714028 -20.714028 1.1423154 9.2599285 10.344676 -16.177659 -20.714028 0 275200 -20.714439 -20.714439 0.97629535 1.3873433 0.70549268 0.8360501 -20.714439 0 275300 -20.714441 -20.714441 0.11309905 0.092012123 0.25355701 -0.0062719727 -20.714441 0 275400 -20.714441 -20.714441 -0.0091030724 0.0023423127 -0.011794634 -0.017856895 -20.714441 0 275500 -20.714441 -20.714441 -0.0022901628 -0.0088459999 0.00012816771 0.0018473437 -20.714441 0 275600 -20.714441 -20.714441 0.00074576308 -0.0015417013 0.0021423298 0.0016366608 -20.714441 0 275683 -20.714441 -20.714441 0.00013243948 0.0002722814 0.00019446209 -6.9425046e-05 -20.714441 0 Loop time of 1.88607 on 1 procs for 585 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7140017867 -20.71444119 -20.71444119 Force two-norm initial, final = 0.118859 4.56237e-07 Force max component initial, final = 0.114024 3.46649e-07 Final line search alpha, max atom move = 1 3.46649e-07 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5201 | 1.5201 | 1.5201 | 0.0 | 80.60 Neigh | 0.059693 | 0.059693 | 0.059693 | 0.0 | 3.16 Comm | 0.07349 | 0.07349 | 0.07349 | 0.0 | 3.90 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.04 Other | | 0.2319 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54419 ave 54419 max 54419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54419 Ave neighs/atom = 469.129 Neighbor list builds = 25 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 : 275683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275683 -20.704501 -20.704501 38.960492 -22.468247 25.882437 113.46729 -20.704501 0 275700 -20.705079 -20.705079 -3.922447 -4.480246 5.0743801 -12.361475 -20.705079 0 275800 -20.705186 -20.705186 0.40714736 0.20836288 0.22133769 0.79174151 -20.705186 0 275900 -20.705187 -20.705187 0.04022341 0.097600897 0.025714655 -0.0026453231 -20.705187 0 276000 -20.705187 -20.705187 -0.0098330908 -0.040664889 0.028845864 -0.017680247 -20.705187 0 276085 -20.705187 -20.705187 -0.00025312795 -0.00035133021 -0.00037839387 -2.9659768e-05 -20.705187 0 Loop time of 0.885038 on 1 procs for 402 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7045012821 -20.7051872669 -20.7051872669 Force two-norm initial, final = 0.156313 1.4746e-06 Force max component initial, final = 0.144457 4.81849e-07 Final line search alpha, max atom move = 1 4.81849e-07 Iterations, force evaluations = 402 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67984 | 0.67984 | 0.67984 | 0.0 | 76.81 Neigh | 0.059706 | 0.059706 | 0.059706 | 0.0 | 6.75 Comm | 0.050799 | 0.050799 | 0.050799 | 0.0 | 5.74 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.05 Other | | 0.09416 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54329 ave 54329 max 54329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54329 Ave neighs/atom = 468.353 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 : 276085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276085 -20.695061 -20.695061 39.304331 -21.071262 23.390325 115.59393 -20.695061 0 276100 -20.695643 -20.695643 -18.592392 -17.431832 -40.985112 2.6397668 -20.695643 0 276200 -20.695766 -20.695766 1.8458247 3.5991328 -2.377041 4.3153824 -20.695766 0 276300 -20.695774 -20.695774 -0.45220377 0.49681562 -1.8382344 -0.01519251 -20.695774 0 276400 -20.695774 -20.695774 -0.014194074 -0.022211898 -0.024339902 0.0039695786 -20.695774 0 276500 -20.695774 -20.695774 0.0017680329 0.0043237094 -0.0015816254 0.0025620146 -20.695774 0 276600 -20.695774 -20.695774 0.00038173107 0.00047645765 0.00063995121 2.8784363e-05 -20.695774 0 276609 -20.695774 -20.695774 7.5185736e-05 -1.5586584e-05 0.00020547815 3.5665646e-05 -20.695774 0 Loop time of 1.53428 on 1 procs for 524 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6950611837 -20.6957742493 -20.6957742493 Force two-norm initial, final = 0.158165 3.14101e-07 Force max component initial, final = 0.147212 2.61749e-07 Final line search alpha, max atom move = 1 2.61749e-07 Iterations, force evaluations = 524 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1959 | 1.1959 | 1.1959 | 0.0 | 77.94 Neigh | 0.052107 | 0.052107 | 0.052107 | 0.0 | 3.40 Comm | 0.060187 | 0.060187 | 0.060187 | 0.0 | 3.92 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.04 Other | | 0.2254 | | | 14.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54249 ave 54249 max 54249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54249 Ave neighs/atom = 467.664 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 : 276609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276609 -20.686487 -20.686487 37.016067 -17.599708 20.198807 108.4491 -20.686487 0 276700 -20.6871 -20.6871 -0.51103994 -1.8111316 3.1607915 -2.8827797 -20.6871 0 276800 -20.687101 -20.687101 0.20527924 0.23399711 0.29470435 0.087136255 -20.687101 0 276900 -20.687102 -20.687102 -0.070675343 -0.32851685 0.002327213 0.11416361 -20.687102 0 277000 -20.687102 -20.687102 0.080349447 0.23697213 -0.021435021 0.025511228 -20.687102 0 277100 -20.687102 -20.687102 -0.01638981 -0.020564295 -0.0072301489 -0.021374986 -20.687102 0 277200 -20.687102 -20.687102 -0.0016435264 -0.0074698786 0.0019705893 0.00056871002 -20.687102 0 277300 -20.687102 -20.687102 0.0024911115 0.0033280802 0.0012058984 0.0029393559 -20.687102 0 277301 -20.687102 -20.687102 -0.0010783675 0.00098873422 -0.0046761626 0.0004523258 -20.687102 0 Loop time of 2.06436 on 1 procs for 692 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6864865588 -20.6871016685 -20.6871016685 Force two-norm initial, final = 0.147421 6.25443e-06 Force max component initial, final = 0.138158 5.95877e-06 Final line search alpha, max atom move = 1 5.95877e-06 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6741 | 1.6741 | 1.6741 | 0.0 | 81.09 Neigh | 0.071998 | 0.071998 | 0.071998 | 0.0 | 3.49 Comm | 0.10286 | 0.10286 | 0.10286 | 0.0 | 4.98 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.04 Other | | 0.2145 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54223 ave 54223 max 54223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54223 Ave neighs/atom = 467.44 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 : 277301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277301 -20.679244 -20.679244 31.292355 -14.407161 16.254578 92.029649 -20.679244 0 277400 -20.679692 -20.679692 -0.34377219 -0.23773284 -0.54284493 -0.25073879 -20.679692 0 277500 -20.679694 -20.679694 -0.10408734 -0.11006682 0.040665987 -0.24286119 -20.679694 0 277600 -20.679695 -20.679695 -0.018952631 -0.045203892 0.0054962003 -0.017150202 -20.679695 0 277700 -20.679695 -20.679695 -0.0064149591 -0.005344181 -0.0080390377 -0.0058616586 -20.679695 0 277800 -20.679695 -20.679695 0.0004692423 0.00026791045 0.0001308403 0.0010089762 -20.679695 0 277900 -20.679695 -20.679695 -4.4312525e-05 -2.5146045e-05 1.1879686e-05 -0.00011967122 -20.679695 0 278000 -20.679695 -20.679695 6.5334462e-05 0.00010000284 -1.2797362e-05 0.00010879791 -20.679695 0 278007 -20.679695 -20.679695 -6.4522882e-08 -1.392872e-06 1.4358772e-06 -2.3657382e-07 -20.679695 0 Loop time of 1.77206 on 1 procs for 706 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.679243613 -20.6796945937 -20.6796945937 Force two-norm initial, final = 0.124874 7.64813e-08 Force max component initial, final = 0.117278 1.49737e-08 Final line search alpha, max atom move = 0.5 7.48684e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4734 | 1.4734 | 1.4734 | 0.0 | 83.15 Neigh | 0.054786 | 0.054786 | 0.054786 | 0.0 | 3.09 Comm | 0.055594 | 0.055594 | 0.055594 | 0.0 | 3.14 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.04 Other | | 0.1874 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54231 ave 54231 max 54231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54231 Ave neighs/atom = 467.509 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 : 278007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278007 -20.673534 -20.673534 24.927472 -11.206615 12.497795 73.491235 -20.673534 0 278100 -20.673819 -20.673819 0.89952072 0.98275921 0.40898529 1.3068177 -20.673819 0 278200 -20.673821 -20.673821 0.46939686 0.68126712 0.23884252 0.48808094 -20.673821 0 278300 -20.673821 -20.673821 0.45290563 0.30131649 0.34589956 0.71150082 -20.673821 0 278400 -20.673821 -20.673821 -0.063585323 -0.059472302 -0.072580302 -0.058703365 -20.673821 0 278500 -20.673821 -20.673821 0.0016553003 0.00039637497 0.00019780091 0.0043717251 -20.673821 0 278600 -20.673821 -20.673821 0.00013876317 0.0010472541 0.0010211444 -0.0016521089 -20.673821 0 278700 -20.673821 -20.673821 -0.00034428313 -0.00035459872 -0.00041982519 -0.00025842548 -20.673821 0 278800 -20.673821 -20.673821 6.2858413e-05 0.00011076109 9.9304422e-05 -2.1490275e-05 -20.673821 0 278900 -20.673821 -20.673821 -1.3873097e-05 4.0330471e-05 2.7975285e-05 -0.00010992505 -20.673821 0 279000 -20.673821 -20.673821 -5.1393504e-05 -5.9721288e-05 -6.0405913e-05 -3.4053311e-05 -20.673821 0 279027 -20.673821 -20.673821 -9.2267268e-06 1.2514235e-05 9.5058352e-06 -4.9700251e-05 -20.673821 0 Loop time of 2.95239 on 1 procs for 1020 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6735339923 -20.673821421 -20.673821421 Force two-norm initial, final = 0.0995177 1.01597e-07 Force max component initial, final = 0.0936799 6.33523e-08 Final line search alpha, max atom move = 1 6.33523e-08 Iterations, force evaluations = 1020 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4258 | 2.4258 | 2.4258 | 0.0 | 82.16 Neigh | 0.021583 | 0.021583 | 0.021583 | 0.0 | 0.73 Comm | 0.14711 | 0.14711 | 0.14711 | 0.0 | 4.98 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.01 Modify | 0.021332 | 0.021332 | 0.021332 | 0.0 | 0.72 Other | | 0.3363 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54223 ave 54223 max 54223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54223 Ave neighs/atom = 467.44 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 : 279027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279027 -20.669453 -20.669453 17.8171 -8.3250255 8.8687866 52.907539 -20.669453 0 279100 -20.669602 -20.669602 0.23501374 0.35404019 2.7256617 -2.3746607 -20.669602 0 279200 -20.669604 -20.669604 -0.20313726 -0.21482947 -0.13493562 -0.25964668 -20.669604 0 279300 -20.669604 -20.669604 0.01456731 0.0079168932 0.043601046 -0.0078160086 -20.669604 0 279400 -20.669604 -20.669604 0.0033740088 0.0093575409 0.0038055889 -0.0030411034 -20.669604 0 279500 -20.669604 -20.669604 0.0010443899 -0.0025379018 0.0025062856 0.0031647859 -20.669604 0 279600 -20.669604 -20.669604 -0.0034113956 -0.0067368671 -0.0023592744 -0.0011380452 -20.669604 0 279616 -20.669604 -20.669604 6.8591846e-05 0.00014861749 -0.00035109904 0.00040825708 -20.669604 0 Loop time of 1.70953 on 1 procs for 589 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6694530021 -20.6696036292 -20.6696036292 Force two-norm initial, final = 0.0716449 8.70255e-07 Force max component initial, final = 0.0674569 5.20521e-07 Final line search alpha, max atom move = 1 5.20521e-07 Iterations, force evaluations = 589 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4338 | 1.4338 | 1.4338 | 0.0 | 83.87 Neigh | 0.038655 | 0.038655 | 0.038655 | 0.0 | 2.26 Comm | 0.075356 | 0.075356 | 0.075356 | 0.0 | 4.41 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.05 Other | | 0.1608 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54215 ave 54215 max 54215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54215 Ave neighs/atom = 467.371 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 : 279616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279616 -20.667046 -20.667046 10.195169 -5.0931026 4.956455 30.722154 -20.667046 0 279700 -20.6671 -20.6671 -0.49707427 -1.1562463 -0.65975431 0.32477777 -20.6671 0 279800 -20.6671 -20.6671 -0.028917619 0.035335677 -0.19639281 0.07430427 -20.6671 0 279900 -20.667101 -20.667101 -0.0098420011 -0.0069820307 -0.037051236 0.014507263 -20.667101 0 280000 -20.667101 -20.667101 -0.00012912378 0.002699419 -0.0052092532 0.0021224629 -20.667101 0 280100 -20.667101 -20.667101 0.00030220524 0.00042129201 0.00031941233 0.00016591139 -20.667101 0 280119 -20.667101 -20.667101 0.00026477691 0.00061598533 0.00026003663 -8.1691223e-05 -20.667101 0 Loop time of 1.33203 on 1 procs for 503 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.667046397 -20.6671005269 -20.6671005269 Force two-norm initial, final = 0.0416926 8.69094e-07 Force max component initial, final = 0.0391771 7.85598e-07 Final line search alpha, max atom move = 1 7.85598e-07 Iterations, force evaluations = 503 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1162 | 1.1162 | 1.1162 | 0.0 | 83.79 Neigh | 0.011571 | 0.011571 | 0.011571 | 0.0 | 0.87 Comm | 0.031001 | 0.031001 | 0.031001 | 0.0 | 2.33 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.05 Other | | 0.1725 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54215 ave 54215 max 54215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54215 Ave neighs/atom = 467.371 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 : 280119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280119 -20.666318 -20.666318 2.8850139 -1.6688804 1.4291919 8.8947303 -20.666318 0 280200 -20.666325 -20.666325 0.063271533 0.46109 -0.083228635 -0.18804676 -20.666325 0 280300 -20.666325 -20.666325 0.030492114 -0.0046701055 0.066394235 0.029752211 -20.666325 0 280400 -20.666325 -20.666325 0.0071018681 0.011625908 0.0029623393 0.006717357 -20.666325 0 280500 -20.666325 -20.666325 -0.0020421032 0.0034288891 -0.0038739763 -0.0056812223 -20.666325 0 280528 -20.666325 -20.666325 0.00026264147 0.0020356068 0.0019046771 -0.0031523595 -20.666325 0 Loop time of 1.08595 on 1 procs for 409 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6663178502 -20.66632475 -20.66632475 Force two-norm initial, final = 0.0123366 6.16883e-06 Force max component initial, final = 0.0113437 4.0203e-06 Final line search alpha, max atom move = 1 4.0203e-06 Iterations, force evaluations = 409 817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94187 | 0.94187 | 0.94187 | 0.0 | 86.73 Neigh | 0.0036228 | 0.0036228 | 0.0036228 | 0.0 | 0.33 Comm | 0.021324 | 0.021324 | 0.021324 | 0.0 | 1.96 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.04 Other | | 0.1186 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54239 ave 54239 max 54239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54239 Ave neighs/atom = 467.578 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 : 280528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280528 -20.667264 -20.667264 -3.4811367 1.9463627 -1.7224958 -10.667277 -20.667264 0 280600 -20.667273 -20.667273 -0.08470586 -0.25365101 0.050357493 -0.050824068 -20.667273 0 280700 -20.667273 -20.667273 -0.020800446 0.02445142 -0.044343547 -0.042509212 -20.667273 0 280800 -20.667273 -20.667273 -0.017210563 -0.0050597334 -0.01179545 -0.034776505 -20.667273 0 280900 -20.667273 -20.667273 -0.0016843388 0.0030641029 -0.011458685 0.0033415654 -20.667273 0 280955 -20.667273 -20.667273 0.00018849952 0.00013728253 0.00023210184 0.0001961142 -20.667273 0 Loop time of 0.992671 on 1 procs for 427 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6672642482 -20.6672728911 -20.6672728911 Force two-norm initial, final = 0.0146627 1.0331e-06 Force max component initial, final = 0.0136047 3.00215e-07 Final line search alpha, max atom move = 1 3.00215e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84841 | 0.84841 | 0.84841 | 0.0 | 85.47 Neigh | 0.001914 | 0.001914 | 0.001914 | 0.0 | 0.19 Comm | 0.042765 | 0.042765 | 0.042765 | 0.0 | 4.31 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.05 Other | | 0.09902 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54245 ave 54245 max 54245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54245 Ave neighs/atom = 467.629 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 : 280955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280955 -20.669886 -20.669886 -10.421648 5.3095737 -4.9419186 -31.632599 -20.669886 0 281000 -20.669942 -20.669942 -0.60220522 -0.95042911 0.26878377 -1.1249703 -20.669942 0 281100 -20.669944 -20.669944 0.19304428 0.061831303 0.81230031 -0.29499876 -20.669944 0 281200 -20.669944 -20.669944 0.022980702 -0.11590412 -0.24416511 0.42901134 -20.669944 0 281300 -20.669944 -20.669944 -0.01458983 -0.03076291 0.2191352 -0.23214177 -20.669944 0 281400 -20.669944 -20.669944 -0.0025075411 -0.030916453 0.0037552623 0.019638567 -20.669944 0 281455 -20.669944 -20.669944 0.003790083 0.0064491402 0.0027698212 0.0021512875 -20.669944 0 Loop time of 1.12868 on 1 procs for 500 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6698860843 -20.6699443813 -20.6699443813 Force two-norm initial, final = 0.0428464 9.38313e-06 Force max component initial, final = 0.0403418 8.22376e-06 Final line search alpha, max atom move = 1 8.22376e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.939 | 0.939 | 0.939 | 0.0 | 83.19 Neigh | 0.0079651 | 0.0079651 | 0.0079651 | 0.0 | 0.71 Comm | 0.042424 | 0.042424 | 0.042424 | 0.0 | 3.76 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.05 Other | | 0.1386 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54228 ave 54228 max 54228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54228 Ave neighs/atom = 467.483 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 : 281455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281455 -20.674171 -20.674171 -16.920217 8.1276743 -8.1728757 -50.715448 -20.674171 0 281500 -20.674316 -20.674316 0.024814435 -0.31223244 -0.93672491 1.3234007 -20.674316 0 281600 -20.674321 -20.674321 0.67368548 0.27360164 -0.20258359 1.9500384 -20.674321 0 281700 -20.674322 -20.674322 0.42983664 0.89965246 -0.35334532 0.74320279 -20.674322 0 281800 -20.674323 -20.674323 0.26672047 0.77414168 0.20337496 -0.17735525 -20.674323 0 281900 -20.674323 -20.674323 0.00049088863 -0.0045194603 0.0036063441 0.0023857821 -20.674323 0 281935 -20.674323 -20.674323 -0.00015536519 0.00020521319 -9.1861986e-05 -0.00057944677 -20.674323 0 Loop time of 0.96099 on 1 procs for 480 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.674171021 -20.6743230232 -20.6743230232 Force two-norm initial, final = 0.0686583 2.28975e-06 Force max component initial, final = 0.064672 7.38915e-07 Final line search alpha, max atom move = 1 7.38915e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8184 | 0.8184 | 0.8184 | 0.0 | 85.16 Neigh | 0.012157 | 0.012157 | 0.012157 | 0.0 | 1.27 Comm | 0.025757 | 0.025757 | 0.025757 | 0.0 | 2.68 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.06 Other | | 0.104 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54220 ave 54220 max 54220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54220 Ave neighs/atom = 467.414 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 : 281935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281935 -20.68007 -20.68007 -22.89253 10.571203 -11.128805 -68.119989 -20.68007 0 282000 -20.680343 -20.680343 -0.081351138 -0.32130178 1.0748624 -0.997614 -20.680343 0 282100 -20.68035 -20.68035 0.068930357 0.2935996 0.21516379 -0.30197232 -20.68035 0 282200 -20.68035 -20.68035 -0.034873678 -0.027488848 -0.0090193853 -0.068112801 -20.68035 0 282300 -20.68035 -20.68035 -0.00062902506 -0.004385323 -0.0017448639 0.0042431116 -20.68035 0 282400 -20.68035 -20.68035 0.00070013163 -0.0011274674 0.00086733854 0.0023605238 -20.68035 0 282500 -20.68035 -20.68035 4.3128298e-05 1.3857929e-05 4.9540692e-05 6.5986274e-05 -20.68035 0 282600 -20.68035 -20.68035 1.3551254e-05 1.1738463e-05 2.0728124e-05 8.187177e-06 -20.68035 0 282641 -20.68035 -20.68035 3.6683069e-09 -7.7845774e-08 6.1141464e-08 2.7709231e-08 -20.68035 0 Loop time of 1.53491 on 1 procs for 706 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6800698774 -20.6803499377 -20.6803499377 Force two-norm initial, final = 0.0922118 1.50708e-09 Force max component initial, final = 0.0868514 3.2816e-10 Final line search alpha, max atom move = 0.5 1.6408e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2333 | 1.2333 | 1.2333 | 0.0 | 80.35 Neigh | 0.024822 | 0.024822 | 0.024822 | 0.0 | 1.62 Comm | 0.053635 | 0.053635 | 0.053635 | 0.0 | 3.49 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.05 Other | | 0.2223 | | | 14.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54250 ave 54250 max 54250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54250 Ave neighs/atom = 467.672 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282641 -20.687461 -20.687461 -28.565781 13.098396 -14.434196 -84.361543 -20.687461 0 282700 -20.687885 -20.687885 0.239653 1.4723292 0.21774229 -0.97111247 -20.687885 0 282800 -20.687892 -20.687892 -0.034158481 -0.14582553 -0.092384298 0.13573438 -20.687892 0 282900 -20.687892 -20.687892 0.013438826 0.0060141541 0.019890867 0.014411455 -20.687892 0 283000 -20.687892 -20.687892 -0.00010653376 -0.00025997332 -8.202768e-05 2.2399723e-05 -20.687892 0 283100 -20.687892 -20.687892 -6.8254537e-05 -3.0522916e-05 -7.3100975e-05 -0.00010113972 -20.687892 0 283200 -20.687892 -20.687892 -1.6864515e-08 -1.7034587e-08 1.5729813e-08 -4.9288771e-08 -20.687892 0 283293 -20.687892 -20.687892 9.9698416e-09 2.0121459e-08 8.0933336e-09 1.6947318e-09 -20.687892 0 Loop time of 1.93327 on 1 procs for 652 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.687461111 -20.687891982 -20.687891982 Force two-norm initial, final = 0.114267 2.77794e-11 Force max component initial, final = 0.107535 2.56397e-11 Final line search alpha, max atom move = 1 2.56397e-11 Iterations, force evaluations = 652 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6229 | 1.6229 | 1.6229 | 0.0 | 83.95 Neigh | 0.035846 | 0.035846 | 0.035846 | 0.0 | 1.85 Comm | 0.099855 | 0.099855 | 0.099855 | 0.0 | 5.17 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.04 Other | | 0.1738 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54291 ave 54291 max 54291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54291 Ave neighs/atom = 468.026 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 : 283293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283293 -20.696096 -20.696096 -33.264207 15.482346 -17.936105 -97.338862 -20.696096 0 283300 -20.696487 -20.696487 3.4085743 -1.1078559 2.5197871 8.8137918 -20.696487 0 283400 -20.696669 -20.696669 0.78450668 0.27015607 2.4159046 -0.33254062 -20.696669 0 283500 -20.696671 -20.696671 0.67254299 1.0802576 0.42456864 0.51280273 -20.696671 0 283600 -20.696671 -20.696671 -0.029867686 -0.093954003 -0.23418793 0.23853887 -20.696671 0 283700 -20.696671 -20.696671 0.0055221854 -0.00038650707 0.046062367 -0.029109303 -20.696671 0 283800 -20.696671 -20.696671 0.014171187 0.026912909 0.014880822 0.00071983154 -20.696671 0 283900 -20.696671 -20.696671 2.5582409e-05 2.5984185e-05 5.4301037e-05 -3.5379941e-06 -20.696671 0 283999 -20.696671 -20.696671 4.6615847e-09 -5.261833e-08 2.0667289e-08 4.5935795e-08 -20.696671 0 Loop time of 2.06013 on 1 procs for 706 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6960960025 -20.6966710782 -20.6966710782 Force two-norm initial, final = 0.132113 1.34881e-08 Force max component initial, final = 0.124042 3.088e-09 Final line search alpha, max atom move = 0.5 1.544e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.77 | 1.77 | 1.77 | 0.0 | 85.92 Neigh | 0.028077 | 0.028077 | 0.028077 | 0.0 | 1.36 Comm | 0.1059 | 0.1059 | 0.1059 | 0.0 | 5.14 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.04 Other | | 0.1552 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54297 ave 54297 max 54297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54297 Ave neighs/atom = 468.078 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 : 283999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283999 -20.70548 -20.70548 -34.911488 18.139945 -20.484262 -102.39015 -20.70548 0 284000 -20.70551 -20.70551 16.642141 30.347967 16.375218 3.2032389 -20.70551 0 284100 -20.70613 -20.70613 -0.8863622 -5.3630403 0.63665254 2.0673011 -20.70613 0 284200 -20.706136 -20.706136 0.28280063 -0.056723062 0.40788885 0.49723608 -20.706136 0 284300 -20.706136 -20.706136 -0.059998863 0.023827979 -0.1669469 -0.036877668 -20.706136 0 284390 -20.706136 -20.706136 3.9649167e-05 -0.00038526938 0.001968274 -0.0014640571 -20.706136 0 Loop time of 0.862348 on 1 procs for 391 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7054796487 -20.7061358891 -20.7061358891 Force two-norm initial, final = 0.139809 6.98169e-06 Force max component initial, final = 0.130437 2.50677e-06 Final line search alpha, max atom move = 1 2.50677e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66165 | 0.66165 | 0.66165 | 0.0 | 76.73 Neigh | 0.093883 | 0.093883 | 0.093883 | 0.0 | 10.89 Comm | 0.027446 | 0.027446 | 0.027446 | 0.0 | 3.18 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.06 Other | | 0.07873 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54317 ave 54317 max 54317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54317 Ave neighs/atom = 468.25 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 : 284390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284390 -20.714729 -20.714729 -33.833823 19.939371 -22.502348 -98.938491 -20.714729 0 284400 -20.715225 -20.715225 14.337165 30.086005 -3.6659055 16.591396 -20.715225 0 284500 -20.715346 -20.715346 -0.71671612 -1.870452 -1.7026461 1.4229497 -20.715346 0 284600 -20.715347 -20.715347 0.075562379 -0.21387034 0.29649401 0.14406347 -20.715347 0 284700 -20.715347 -20.715347 -0.0024595745 -0.05879781 0.0061650685 0.045254018 -20.715347 0 284800 -20.715347 -20.715347 -0.0011174138 -0.0013121099 -0.0011662886 -0.00087384284 -20.715347 0 284876 -20.715347 -20.715347 1.3455621e-07 7.9246742e-07 -3.9546704e-07 6.668239e-09 -20.715347 0 Loop time of 1.4002 on 1 procs for 486 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7147288355 -20.7153467821 -20.7153467821 Force two-norm initial, final = 0.136332 5.20456e-09 Force max component initial, final = 0.125997 1.00872e-09 Final line search alpha, max atom move = 0.5 5.04359e-10 Iterations, force evaluations = 486 971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1107 | 1.1107 | 1.1107 | 0.0 | 79.33 Neigh | 0.023123 | 0.023123 | 0.023123 | 0.0 | 1.65 Comm | 0.090851 | 0.090851 | 0.090851 | 0.0 | 6.49 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.04 Other | | 0.1748 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54373 ave 54373 max 54373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54373 Ave neighs/atom = 468.733 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 : 284876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284876 -20.722435 -20.722435 -27.386304 21.330021 -23.175613 -80.313321 -20.722435 0 284900 -20.722814 -20.722814 -18.39486 -23.769208 -7.2941629 -24.12121 -20.722814 0 285000 -20.722852 -20.722852 -0.67580767 -1.4439926 -1.6089416 1.0255111 -20.722852 0 285100 -20.722852 -20.722852 0.46614408 0.6846615 0.42060998 0.29316075 -20.722852 0 285200 -20.722852 -20.722852 -0.29889059 -0.33228548 -0.24885321 -0.31553308 -20.722852 0 285300 -20.722852 -20.722852 -0.0019031131 -0.027923868 0.010225864 0.011988665 -20.722852 0 285400 -20.722852 -20.722852 5.4841865e-05 -1.8172362e-05 2.3867669e-06 0.00018031119 -20.722852 0 285424 -20.722852 -20.722852 1.5087851e-06 -7.63325e-08 3.1626937e-06 1.439994e-06 -20.722852 0 Loop time of 0.960392 on 1 procs for 548 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7224346598 -20.722851983 -20.722851983 Force two-norm initial, final = 0.113644 9.11456e-09 Force max component initial, final = 0.102246 4.02589e-09 Final line search alpha, max atom move = 0.5 2.01294e-09 Iterations, force evaluations = 548 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76386 | 0.76386 | 0.76386 | 0.0 | 79.54 Neigh | 0.04801 | 0.04801 | 0.04801 | 0.0 | 5.00 Comm | 0.04926 | 0.04926 | 0.04926 | 0.0 | 5.13 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.07 Other | | 0.0984 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54453 ave 54453 max 54453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54453 Ave neighs/atom = 469.422 Neighbor list builds = 27 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 : 285424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285424 -20.72675 -20.72675 -14.773011 21.788903 -21.81432 -44.293616 -20.72675 0 285500 -20.726884 -20.726884 -0.21803866 -0.11637567 -0.66415586 0.12641555 -20.726884 0 285600 -20.726887 -20.726887 -0.089718402 -1.0254665 0.31010848 0.44620278 -20.726887 0 285700 -20.726887 -20.726887 -0.085499788 0.096666862 0.22097464 -0.57414086 -20.726887 0 285800 -20.726888 -20.726888 -0.12754337 -0.27178053 -0.17183727 0.060987676 -20.726888 0 285900 -20.726888 -20.726888 0.027623246 -0.030066 0.018698299 0.094237439 -20.726888 0 286000 -20.726888 -20.726888 0.043772686 0.027630351 0.048280166 0.05540754 -20.726888 0 286100 -20.726888 -20.726888 0.001944981 0.004331812 0.0037006141 -0.0021974832 -20.726888 0 286130 -20.726888 -20.726888 -6.0712184e-06 0.00013525572 -0.00014444083 -9.0285413e-06 -20.726888 0 Loop time of 1.67154 on 1 procs for 706 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7267498399 -20.7268877725 -20.7268877725 Force two-norm initial, final = 0.0707195 8.34862e-07 Force max component initial, final = 0.0563759 1.83841e-07 Final line search alpha, max atom move = 0.5 9.19205e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4177 | 1.4177 | 1.4177 | 0.0 | 84.81 Neigh | 0.017197 | 0.017197 | 0.017197 | 0.0 | 1.03 Comm | 0.079097 | 0.079097 | 0.079097 | 0.0 | 4.73 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.05 Other | | 0.1565 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54429 ave 54429 max 54429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54429 Ave neighs/atom = 469.216 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 : 286130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286130 -20.725925 -20.725925 4.1483794 20.990653 -18.165637 9.6201211 -20.725925 0 286200 -20.72595 -20.72595 0.30409038 0.35932574 0.26917022 0.28377517 -20.72595 0 286300 -20.725951 -20.725951 0.00081237271 -0.0054984406 0.002935125 0.0050004337 -20.725951 0 286400 -20.725951 -20.725951 3.5249196e-05 -3.5842443e-05 -0.00042825094 0.00056984097 -20.725951 0 286478 -20.725951 -20.725951 -1.4163532e-06 -2.0133347e-06 -3.7965359e-07 -1.8560715e-06 -20.725951 0 Loop time of 0.966785 on 1 procs for 348 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7259253733 -20.7259507424 -20.7259507424 Force two-norm initial, final = 0.0380672 8.25397e-09 Force max component initial, final = 0.026713 2.562e-09 Final line search alpha, max atom move = 1 2.562e-09 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80133 | 0.80133 | 0.80133 | 0.0 | 82.89 Neigh | 0.002722 | 0.002722 | 0.002722 | 0.0 | 0.28 Comm | 0.035967 | 0.035967 | 0.035967 | 0.0 | 3.72 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.04 Other | | 0.1263 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54504 ave 54504 max 54504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54504 Ave neighs/atom = 469.862 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 : 286478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286478 -20.719333 -20.719333 25.657183 17.393447 -12.52972 72.107823 -20.719333 0 286500 -20.719616 -20.719616 -0.16268362 -0.80597206 -1.1328803 1.4508015 -20.719616 0 286600 -20.719645 -20.719645 0.92336864 1.6360377 0.43076976 0.70329847 -20.719645 0 286700 -20.719645 -20.719645 -0.036093213 -0.054145182 -0.037819656 -0.016314802 -20.719645 0 286800 -20.719645 -20.719645 -0.0020712736 -0.00090591289 -0.0090365297 0.0037286217 -20.719645 0 286806 -20.719645 -20.719645 0.00090184189 0.00048493414 7.629534e-06 0.002212962 -20.719645 0 Loop time of 0.810266 on 1 procs for 328 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.719333454 -20.719645302 -20.719645302 Force two-norm initial, final = 0.0995194 3.26137e-06 Force max component initial, final = 0.0917685 2.8162e-06 Final line search alpha, max atom move = 1 2.8162e-06 Iterations, force evaluations = 328 655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65898 | 0.65898 | 0.65898 | 0.0 | 81.33 Neigh | 0.037194 | 0.037194 | 0.037194 | 0.0 | 4.59 Comm | 0.019533 | 0.019533 | 0.019533 | 0.0 | 2.41 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.04 Other | | 0.09409 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54484 ave 54484 max 54484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54484 Ave neighs/atom = 469.69 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 : 286806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286806 -20.708057 -20.708057 45.177579 12.07731 -6.2430938 129.69852 -20.708057 0 286900 -20.708957 -20.708957 -0.93806573 -0.64276957 -0.61137736 -1.5600503 -20.708957 0 287000 -20.708962 -20.708962 -0.80328042 -1.7589418 0.24544167 -0.89634111 -20.708962 0 287100 -20.708963 -20.708963 -0.052817742 0.0088655295 -0.0352836 -0.13203516 -20.708963 0 287200 -20.708963 -20.708963 0.0021319267 0.00233316 0.00087216745 0.0031904527 -20.708963 0 287300 -20.708963 -20.708963 0.0022407199 0.0023458066 0.0016214505 0.0027549026 -20.708963 0 287400 -20.708963 -20.708963 0.00023660445 0.00079483219 -0.00013529761 5.0278767e-05 -20.708963 0 287407 -20.708963 -20.708963 -0.00010609177 -0.00015552442 -1.4294336e-05 -0.00014845657 -20.708963 0 Loop time of 1.56284 on 1 procs for 601 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7080572946 -20.7089626412 -20.7089626412 Force two-norm initial, final = 0.172579 3.84562e-07 Force max component initial, final = 0.165095 1.98054e-07 Final line search alpha, max atom move = 1 1.98054e-07 Iterations, force evaluations = 601 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3475 | 1.3475 | 1.3475 | 0.0 | 86.22 Neigh | 0.028905 | 0.028905 | 0.028905 | 0.0 | 1.85 Comm | 0.061327 | 0.061327 | 0.061327 | 0.0 | 3.92 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.04 Other | | 0.1243 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54465 ave 54465 max 54465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54465 Ave neighs/atom = 469.526 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 : 287407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287407 -20.694249 -20.694249 57.115428 5.2312163 -1.2802501 167.39532 -20.694249 0 287500 -20.695685 -20.695685 0.44992706 -0.97178039 0.86503071 1.4565309 -20.695685 0 287600 -20.695691 -20.695691 -0.48078348 -0.47925027 -0.74045058 -0.22264959 -20.695691 0 287700 -20.695691 -20.695691 -0.2252301 -0.21398526 -0.20251996 -0.25918509 -20.695691 0 287800 -20.695691 -20.695691 -0.18482531 -0.17531367 -0.13833647 -0.24082581 -20.695691 0 287900 -20.695691 -20.695691 -0.010106648 -0.01874305 -0.010202969 -0.0013739244 -20.695691 0 288000 -20.695691 -20.695691 -0.00013199074 -0.00056825257 -0.0032394549 0.0034117353 -20.695691 0 288002 -20.695691 -20.695691 -0.0023470651 -0.0023378745 -0.0022046762 -0.0024986446 -20.695691 0 Loop time of 1.37758 on 1 procs for 595 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6942492138 -20.6956912939 -20.6956912939 Force two-norm initial, final = 0.221647 5.44365e-06 Force max component initial, final = 0.213157 3.18145e-06 Final line search alpha, max atom move = 1 3.18145e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0659 | 1.0659 | 1.0659 | 0.0 | 77.37 Neigh | 0.059293 | 0.059293 | 0.059293 | 0.0 | 4.30 Comm | 0.078089 | 0.078089 | 0.078089 | 0.0 | 5.67 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.05 Other | | 0.1735 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54461 ave 54461 max 54461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54461 Ave neighs/atom = 469.491 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 : 288002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288002 -20.67988 -20.67988 62.012127 -0.90843073 2.3407238 184.60409 -20.67988 0 288100 -20.681566 -20.681566 1.4833578 2.7551964 0.96658672 0.72829044 -20.681566 0 288200 -20.681571 -20.681571 -0.17781381 0.51879157 0.077576396 -1.1298094 -20.681571 0 288300 -20.681572 -20.681572 -0.26868286 -0.16007651 -0.072095703 -0.57387638 -20.681572 0 288400 -20.681572 -20.681572 -0.013640024 0.0077047893 -0.010209146 -0.038415716 -20.681572 0 288500 -20.681572 -20.681572 -0.039271593 -0.015138478 -0.066690123 -0.035986179 -20.681572 0 288600 -20.681572 -20.681572 -0.012767018 -0.021840811 -0.0075001398 -0.0089601035 -20.681572 0 288700 -20.681572 -20.681572 -0.0063787793 -0.0091432324 -0.011603345 0.0016102394 -20.681572 0 288800 -20.681572 -20.681572 6.4814838e-06 3.2616865e-05 6.4776738e-05 -7.7949151e-05 -20.681572 0 288900 -20.681572 -20.681572 1.9544595e-06 -3.183015e-06 2.1016771e-06 6.9447163e-06 -20.681572 0 288911 -20.681572 -20.681572 -5.7393691e-07 -1.2073264e-06 1.8314849e-06 -2.3459693e-06 -20.681572 0 Loop time of 2.2577 on 1 procs for 909 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6798802306 -20.6815719801 -20.6815719801 Force two-norm initial, final = 0.24419 4.63392e-09 Force max component initial, final = 0.235179 2.98848e-09 Final line search alpha, max atom move = 1 2.98848e-09 Iterations, force evaluations = 909 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8322 | 1.8322 | 1.8322 | 0.0 | 81.15 Neigh | 0.13412 | 0.13412 | 0.13412 | 0.0 | 5.94 Comm | 0.054277 | 0.054277 | 0.054277 | 0.0 | 2.40 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.05 Other | | 0.2359 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54469 ave 54469 max 54469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54469 Ave neighs/atom = 469.56 Neighbor list builds = 47 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 : 288911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288911 -20.666203 -20.666203 61.150807 -5.1779609 4.0574168 184.57296 -20.666203 0 289000 -20.667845 -20.667845 3.3574725 -2.4160213 7.4869814 5.0014575 -20.667845 0 289100 -20.667857 -20.667857 0.028233236 -0.083078306 0.14871812 0.019059892 -20.667857 0 289200 -20.667857 -20.667857 -0.0092780642 -0.0011235588 -0.017517484 -0.0091931503 -20.667857 0 289300 -20.667857 -20.667857 0.00047851763 -0.0010727777 -0.00098618941 0.0034945201 -20.667857 0 289400 -20.667857 -20.667857 0.0015719418 0.00071610078 0.00090332648 0.0030963983 -20.667857 0 289500 -20.667857 -20.667857 0.0024719416 0.0022794674 0.0019658086 0.0031705488 -20.667857 0 289600 -20.667857 -20.667857 0.00036032466 0.0004347861 0.000478531 0.0001676569 -20.667857 0 289700 -20.667857 -20.667857 -1.7272067e-05 0.00016315 -0.00012303438 -9.1931824e-05 -20.667857 0 289800 -20.667857 -20.667857 1.0292997e-05 3.7640394e-06 1.7822943e-05 9.2920096e-06 -20.667857 0 289900 -20.667857 -20.667857 -8.8763935e-08 1.6197677e-07 -3.9082732e-07 -3.7441251e-08 -20.667857 0 289953 -20.667857 -20.667857 -3.0242658e-08 2.2855051e-08 -9.5348358e-08 -1.8234666e-08 -20.667857 0 Loop time of 1.779 on 1 procs for 1042 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6662027764 -20.6678566812 -20.6678566812 Force two-norm initial, final = 0.244121 1.68473e-10 Force max component initial, final = 0.235261 1.2159e-10 Final line search alpha, max atom move = 1 1.2159e-10 Iterations, force evaluations = 1042 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4649 | 1.4649 | 1.4649 | 0.0 | 82.35 Neigh | 0.034584 | 0.034584 | 0.034584 | 0.0 | 1.94 Comm | 0.076076 | 0.076076 | 0.076076 | 0.0 | 4.28 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 0.06 Other | | 0.202 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54435 ave 54435 max 54435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54435 Ave neighs/atom = 469.267 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 : 289953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289953 -20.653855 -20.653855 56.858601 -7.7413571 4.7706907 173.54647 -20.653855 0 290000 -20.655213 -20.655213 4.0563045 -6.1939756 18.139067 0.2238217 -20.655213 0 290100 -20.655291 -20.655291 -1.1035207 -1.1344981 -1.9857116 -0.19035237 -20.655291 0 290200 -20.655292 -20.655292 0.48222591 0.61165773 1.0035068 -0.16848682 -20.655292 0 290300 -20.655292 -20.655292 0.099141742 0.52418928 -0.43119932 0.20443527 -20.655292 0 290400 -20.655292 -20.655292 -0.077528404 -0.13999387 -0.043354695 -0.049236647 -20.655292 0 290500 -20.655292 -20.655292 -0.020525631 -0.02261921 -0.0040457116 -0.034911971 -20.655292 0 290566 -20.655292 -20.655292 -0.0015263925 -0.0010272929 -0.0022237265 -0.0013281581 -20.655292 0 Loop time of 1.15013 on 1 procs for 613 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6538545371 -20.6552924428 -20.6552924428 Force two-norm initial, final = 0.229515 4.85689e-06 Force max component initial, final = 0.221324 2.83719e-06 Final line search alpha, max atom move = 1 2.83719e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96171 | 0.96171 | 0.96171 | 0.0 | 83.62 Neigh | 0.033903 | 0.033903 | 0.033903 | 0.0 | 2.95 Comm | 0.034221 | 0.034221 | 0.034221 | 0.0 | 2.98 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.06 Other | | 0.1195 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54386 ave 54386 max 54386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54386 Ave neighs/atom = 468.845 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 : 290566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290566 -20.643105 -20.643105 49.980283 -9.3683901 4.6793748 154.62987 -20.643105 0 290600 -20.644181 -20.644181 10.349792 11.40862 2.6438467 16.996908 -20.644181 0 290700 -20.644251 -20.644251 2.9246271 3.8150438 2.1184035 2.8404341 -20.644251 0 290800 -20.644252 -20.644252 -0.010223521 -0.2245712 -0.25403584 0.44793648 -20.644252 0 290900 -20.644253 -20.644253 -0.097197613 -0.07738595 -0.10866869 -0.1055382 -20.644253 0 291000 -20.644253 -20.644253 0.0019601419 0.035155706 0.049512146 -0.078787426 -20.644253 0 291100 -20.644253 -20.644253 -0.0020253597 -0.0019708228 -0.031306657 0.027201401 -20.644253 0 291200 -20.644253 -20.644253 0.0019824641 0.00082881443 0.0031648935 0.0019536843 -20.644253 0 291300 -20.644253 -20.644253 -0.00044622313 -2.8792709e-05 -0.00077701237 -0.0005328643 -20.644253 0 291400 -20.644253 -20.644253 -8.8802254e-05 -0.00011021788 -5.960217e-05 -9.6586712e-05 -20.644253 0 291500 -20.644253 -20.644253 -2.2583906e-06 -1.7663301e-06 -2.0852313e-06 -2.9236106e-06 -20.644253 0 291600 -20.644253 -20.644253 -2.4935389e-08 -7.880121e-09 -6.0968719e-09 -6.0829176e-08 -20.644253 0 291700 -20.644253 -20.644253 2.4156466e-09 3.0983294e-09 3.9438421e-09 2.0476837e-10 -20.644253 0 291786 -20.644253 -20.644253 4.7959322e-11 3.3822074e-10 -2.7965157e-10 8.5308793e-11 -20.644253 0 Loop time of 2.08033 on 1 procs for 1220 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6431048938 -20.6442525624 -20.6442525624 Force two-norm initial, final = 0.20462 8.05473e-13 Force max component initial, final = 0.197299 4.31783e-13 Final line search alpha, max atom move = 1 4.31783e-13 Iterations, force evaluations = 1220 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7221 | 1.7221 | 1.7221 | 0.0 | 82.78 Neigh | 0.037622 | 0.037622 | 0.037622 | 0.0 | 1.81 Comm | 0.081114 | 0.081114 | 0.081114 | 0.0 | 3.90 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.06 Other | | 0.238 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54286 ave 54286 max 54286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54286 Ave neighs/atom = 467.983 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 : 291786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291786 -20.634039 -20.634039 41.884503 -10.116951 3.9909671 131.77949 -20.634039 0 291800 -20.634721 -20.634721 -7.1167066 5.7975414 -13.624777 -13.522885 -20.634721 0 291900 -20.63488 -20.63488 -0.28949364 -1.4029263 0.20246282 0.33198254 -20.63488 0 292000 -20.634883 -20.634883 0.021147101 -0.042943956 0.029340952 0.077044307 -20.634883 0 292100 -20.634883 -20.634883 0.021210803 0.0088884888 0.056982785 -0.0022388647 -20.634883 0 292200 -20.634883 -20.634883 -0.00084462294 -0.0033232522 0.00047382625 0.00031555713 -20.634883 0 292300 -20.634883 -20.634883 -6.3118755e-05 -5.5710077e-05 9.9712167e-05 -0.00023335835 -20.634883 0 292400 -20.634883 -20.634883 1.5526908e-06 7.7761365e-07 2.279201e-06 1.6012578e-06 -20.634883 0 292466 -20.634883 -20.634883 -3.4827819e-09 1.5368328e-07 -1.2294186e-07 -4.1189769e-08 -20.634883 0 Loop time of 1.61349 on 1 procs for 680 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6340385188 -20.6348828142 -20.6348828142 Force two-norm initial, final = 0.174584 2.57511e-10 Force max component initial, final = 0.168222 1.96273e-10 Final line search alpha, max atom move = 1 1.96273e-10 Iterations, force evaluations = 680 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3576 | 1.3576 | 1.3576 | 0.0 | 84.14 Neigh | 0.034256 | 0.034256 | 0.034256 | 0.0 | 2.12 Comm | 0.040593 | 0.040593 | 0.040593 | 0.0 | 2.52 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.05 Other | | 0.18 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54278 ave 54278 max 54278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54278 Ave neighs/atom = 467.914 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 : 292466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292466 -20.626607 -20.626607 34.4589 -9.1070067 3.3640333 109.11967 -20.626607 0 292500 -20.627156 -20.627156 1.3237655 3.3465776 0.34401754 0.28070129 -20.627156 0 292600 -20.627189 -20.627189 -0.1759979 -0.097545691 -0.24235596 -0.18809205 -20.627189 0 292700 -20.62719 -20.62719 -0.028778746 -0.038584889 -0.02586162 -0.021889727 -20.62719 0 292800 -20.62719 -20.62719 -0.0032045491 -0.0016459169 -0.0081674518 0.00019972143 -20.62719 0 292866 -20.62719 -20.62719 -0.001361819 -0.0007276311 -0.0015955729 -0.0017622531 -20.62719 0 Loop time of 0.864268 on 1 procs for 400 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6266068049 -20.6271899172 -20.6271899172 Force two-norm initial, final = 0.14459 8.95838e-06 Force max component initial, final = 0.139352 2.25049e-06 Final line search alpha, max atom move = 1 2.25049e-06 Iterations, force evaluations = 400 799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66195 | 0.66195 | 0.66195 | 0.0 | 76.59 Neigh | 0.046444 | 0.046444 | 0.046444 | 0.0 | 5.37 Comm | 0.060218 | 0.060218 | 0.060218 | 0.0 | 6.97 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.05 Other | | 0.09512 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54242 ave 54242 max 54242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54242 Ave neighs/atom = 467.603 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 : 292866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292866 -20.62077 -20.62077 26.961579 -7.9326611 3.0608429 85.756556 -20.62077 0 292900 -20.621113 -20.621113 2.355482 2.4616811 2.0627092 2.5420558 -20.621113 0 293000 -20.621135 -20.621135 -0.54477515 -1.034688 -1.4329239 0.83328644 -20.621135 0 293100 -20.621136 -20.621136 0.26060049 -0.074715362 0.395004 0.46151285 -20.621136 0 293200 -20.621137 -20.621137 -0.15809245 -0.11887093 -0.070622074 -0.28478435 -20.621137 0 293300 -20.621137 -20.621137 0.019907833 0.0027407258 -0.0021123438 0.059095118 -20.621137 0 293400 -20.621137 -20.621137 0.0013576529 0.0020552611 -0.00025139685 0.0022690944 -20.621137 0 293434 -20.621137 -20.621137 -3.8968748e-05 -0.00014478381 -1.525113e-05 4.3128691e-05 -20.621137 0 Loop time of 1.00672 on 1 procs for 568 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6207699046 -20.6211366883 -20.6211366883 Force two-norm initial, final = 0.113741 2.99525e-07 Force max component initial, final = 0.109554 1.85017e-07 Final line search alpha, max atom move = 1 1.85017e-07 Iterations, force evaluations = 568 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84404 | 0.84404 | 0.84404 | 0.0 | 83.84 Neigh | 0.019931 | 0.019931 | 0.019931 | 0.0 | 1.98 Comm | 0.030875 | 0.030875 | 0.030875 | 0.0 | 3.07 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.06 Other | | 0.1111 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54230 ave 54230 max 54230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54230 Ave neighs/atom = 467.5 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 : 293434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293434 -20.616474 -20.616474 19.781772 -6.0328731 2.0697074 63.308482 -20.616474 0 293500 -20.616673 -20.616673 2.5915902 0.41352315 4.2187751 3.1424724 -20.616673 0 293600 -20.616676 -20.616676 0.20245147 0.26415809 0.30649342 0.036702896 -20.616676 0 293700 -20.616676 -20.616676 -0.091904778 0.095537296 -0.083679806 -0.28757182 -20.616676 0 293800 -20.616676 -20.616676 0.15495253 0.17928968 0.17056834 0.11499959 -20.616676 0 293900 -20.616676 -20.616676 0.026413374 0.076334211 0.066426504 -0.063520595 -20.616676 0 294000 -20.616676 -20.616676 -0.00047128735 0.0001554994 8.2004786e-05 -0.0016513662 -20.616676 0 294100 -20.616676 -20.616676 -0.00012942855 -7.8115668e-05 -7.4167422e-05 -0.00023600257 -20.616676 0 294200 -20.616676 -20.616676 -2.1148139e-05 -2.9084043e-05 2.7147092e-05 -6.1507464e-05 -20.616676 0 294234 -20.616676 -20.616676 -1.4592958e-06 5.3344343e-07 -3.0051775e-06 -1.9061534e-06 -20.616676 0 Loop time of 1.60496 on 1 procs for 800 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.616473802 -20.6166764653 -20.6166764653 Force two-norm initial, final = 0.0839646 7.23572e-09 Force max component initial, final = 0.0808986 3.84088e-09 Final line search alpha, max atom move = 1 3.84088e-09 Iterations, force evaluations = 800 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3429 | 1.3429 | 1.3429 | 0.0 | 83.67 Neigh | 0.020329 | 0.020329 | 0.020329 | 0.0 | 1.27 Comm | 0.078427 | 0.078427 | 0.078427 | 0.0 | 4.89 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.06 Other | | 0.1621 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54221 ave 54221 max 54221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54221 Ave neighs/atom = 467.422 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 : 294234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294234 -20.613669 -20.613669 12.951363 -4.110313 1.344711 41.61969 -20.613669 0 294300 -20.613757 -20.613757 0.40893097 3.9671301 -1.3536065 -1.3867307 -20.613757 0 294400 -20.613758 -20.613758 -0.0068842917 0.0035585745 -0.039830142 0.015618692 -20.613758 0 294500 -20.613758 -20.613758 0.0022693572 -0.0029898581 0.0031436418 0.006654288 -20.613758 0 294592 -20.613758 -20.613758 3.422081e-06 -2.6928664e-05 -3.9840621e-05 7.7035528e-05 -20.613758 0 Loop time of 0.582453 on 1 procs for 358 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 = -20.613668643 -20.6137575463 -20.6137575463 Force two-norm initial, final = 0.0551992 4.83549e-07 Force max component initial, final = 0.0531946 9.84602e-08 Final line search alpha, max atom move = 0.5 4.92301e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48522 | 0.48522 | 0.48522 | 0.0 | 83.31 Neigh | 0.0091164 | 0.0091164 | 0.0091164 | 0.0 | 1.57 Comm | 0.021966 | 0.021966 | 0.021966 | 0.0 | 3.77 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.07 Other | | 0.06567 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54221 ave 54221 max 54221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54221 Ave neighs/atom = 467.422 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 : 294592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294592 -20.612327 -20.612327 6.0431964 -2.0268068 0.60951523 19.546881 -20.612327 0 294600 -20.612342 -20.612342 -8.2113095 -5.4413111 -12.089688 -7.1029295 -20.612342 0 294700 -20.612349 -20.612349 0.036298691 0.096343908 -0.17472469 0.18727685 -20.612349 0 294800 -20.612349 -20.612349 0.012551815 0.054156051 0.0028182749 -0.019318881 -20.612349 0 294900 -20.612349 -20.612349 0.016987132 0.011704485 -0.040904896 0.080161806 -20.612349 0 295000 -20.612349 -20.612349 0.018625875 0.0085471383 0.019671134 0.027659353 -20.612349 0 295100 -20.612349 -20.612349 0.0041676259 0.021440515 0.0062671732 -0.01520481 -20.612349 0 295200 -20.612349 -20.612349 -0.0044485953 -0.0062149153 -0.00076816953 -0.0063627011 -20.612349 0 295300 -20.612349 -20.612349 0.00035604671 0.00029634162 -0.00021454203 0.00098634053 -20.612349 0 295372 -20.612349 -20.612349 0.0001045729 0.00013103448 6.6909137e-05 0.0001157751 -20.612349 0 Loop time of 1.66433 on 1 procs for 780 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6123266434 -20.6123486923 -20.6123486923 Force two-norm initial, final = 0.0260247 2.42832e-07 Force max component initial, final = 0.0249866 1.67512e-07 Final line search alpha, max atom move = 1 1.67512e-07 Iterations, force evaluations = 780 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4284 | 1.4284 | 1.4284 | 0.0 | 85.82 Neigh | 0.0037005 | 0.0037005 | 0.0037005 | 0.0 | 0.22 Comm | 0.04239 | 0.04239 | 0.04239 | 0.0 | 2.55 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.015097 | 0.015097 | 0.015097 | 0.0 | 0.91 Other | | 0.1745 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54234 ave 54234 max 54234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54234 Ave neighs/atom = 467.534 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 : 295372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295372 -20.612426 -20.612426 0.016152719 0.6798675 0.073124675 -0.70453401 -20.612426 0 295400 -20.612428 -20.612428 0.18580806 -0.20384443 0.64427721 0.1169914 -20.612428 0 295500 -20.612428 -20.612428 0.040561674 -0.36895072 0.18748552 0.30315022 -20.612428 0 295600 -20.612428 -20.612428 0.12353997 0.049533242 0.17752428 0.14356237 -20.612428 0 295700 -20.612428 -20.612428 0.0077357668 -0.035941254 0.012281175 0.046867379 -20.612428 0 295800 -20.612428 -20.612428 0.038146687 0.072047831 0.027775871 0.01461636 -20.612428 0 295900 -20.612428 -20.612428 0.0047108235 0.0017444497 0.011629647 0.00075837403 -20.612428 0 296000 -20.612428 -20.612428 0.0014461213 0.0045923404 -2.7160721e-05 -0.00022681571 -20.612428 0 296100 -20.612428 -20.612428 -0.00021664824 -0.00060030993 -0.00097373653 0.00092410175 -20.612428 0 296200 -20.612428 -20.612428 -0.00057097578 -0.00058194453 -0.0007321968 -0.00039878601 -20.612428 0 296275 -20.612428 -20.612428 -2.7671139e-06 -1.7608052e-06 -1.5279275e-06 -5.0126089e-06 -20.612428 0 Loop time of 1.54798 on 1 procs for 903 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6124264043 -20.6124282321 -20.6124282321 Force two-norm initial, final = 0.00228524 8.77055e-09 Force max component initial, final = 0.000900659 6.40801e-09 Final line search alpha, max atom move = 1 6.40801e-09 Iterations, force evaluations = 903 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3557 | 1.3557 | 1.3557 | 0.0 | 87.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04814 | 0.04814 | 0.04814 | 0.0 | 3.11 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.06 Other | | 0.143 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54222 ave 54222 max 54222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54222 Ave neighs/atom = 467.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296275 -20.613971 -20.613971 -6.4346418 2.3579617 -0.49963745 -21.16225 -20.613971 0 296300 -20.613991 -20.613991 -0.43293543 1.4028641 -2.350487 -0.35118338 -20.613991 0 296400 -20.613996 -20.613996 -0.13863037 -0.70860346 0.55785765 -0.26514528 -20.613996 0 296500 -20.613996 -20.613996 0.21100236 0.3859165 0.057035988 0.19005459 -20.613996 0 296600 -20.613996 -20.613996 -0.042213419 -0.16036311 0.089002741 -0.055279883 -20.613996 0 296700 -20.613996 -20.613996 -0.0047303585 -0.027565777 0.038941047 -0.025566346 -20.613996 0 296800 -20.613996 -20.613996 -0.00018598684 -0.00031407715 -0.0016650295 0.0014211461 -20.613996 0 Loop time of 0.86131 on 1 procs for 525 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.613970601 -20.6139963201 -20.6139963201 Force two-norm initial, final = 0.0281472 5.17274e-06 Force max component initial, final = 0.0270533 2.12839e-06 Final line search alpha, max atom move = 1 2.12839e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75026 | 0.75026 | 0.75026 | 0.0 | 87.11 Neigh | 0.005456 | 0.005456 | 0.005456 | 0.0 | 0.63 Comm | 0.026864 | 0.026864 | 0.026864 | 0.0 | 3.12 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.07 Other | | 0.07804 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54204 ave 54204 max 54204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54204 Ave neighs/atom = 467.276 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 : 296800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296800 -20.616976 -20.616976 -12.499385 4.4976257 -1.1236857 -40.872095 -20.616976 0 296900 -20.61707 -20.61707 0.3391221 0.029462515 0.48392174 0.50398205 -20.61707 0 297000 -20.61707 -20.61707 0.12182704 0.1636013 0.073611538 0.12826828 -20.61707 0 297100 -20.61707 -20.61707 0.040026082 0.03546405 0.036508254 0.048105942 -20.61707 0 297200 -20.61707 -20.61707 -0.0026007812 -0.0021315487 -0.0034277613 -0.0022430335 -20.61707 0 297300 -20.61707 -20.61707 -0.00025130349 1.8506548e-05 -0.0007622518 -1.0165202e-05 -20.61707 0 297400 -20.61707 -20.61707 2.7659196e-07 -6.3098455e-07 9.1832007e-07 5.4244037e-07 -20.61707 0 297497 -20.61707 -20.61707 2.3301504e-07 2.3599963e-07 2.228507e-07 2.4019478e-07 -20.61707 0 Loop time of 1.13928 on 1 procs for 697 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6169764632 -20.6170696701 -20.6170696701 Force two-norm initial, final = 0.0542806 5.4818e-10 Force max component initial, final = 0.0522461 3.07037e-10 Final line search alpha, max atom move = 1 3.07037e-10 Iterations, force evaluations = 697 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98158 | 0.98158 | 0.98158 | 0.0 | 86.16 Neigh | 0.012496 | 0.012496 | 0.012496 | 0.0 | 1.10 Comm | 0.037112 | 0.037112 | 0.037112 | 0.0 | 3.26 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.06 Other | | 0.1072 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54205 ave 54205 max 54205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54205 Ave neighs/atom = 467.284 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 : 297497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297497 -20.62148 -20.62148 -19.005575 5.2953153 -1.9843009 -60.327741 -20.62148 0 297500 -20.621505 -20.621505 4.5020457 -31.25732 -12.362092 57.125549 -20.621505 0 297600 -20.621682 -20.621682 -0.59528569 -1.2658204 -0.22018551 -0.29985115 -20.621682 0 297700 -20.621683 -20.621683 -0.32325376 -0.62974126 -0.4537413 0.11372127 -20.621683 0 297800 -20.621684 -20.621684 -0.24003382 -0.25610464 -0.056341868 -0.40765496 -20.621684 0 297900 -20.621684 -20.621684 -0.011668012 -0.074402596 0.0088773009 0.030521258 -20.621684 0 298000 -20.621684 -20.621684 0.020883076 0.018265089 0.037528137 0.006856003 -20.621684 0 298100 -20.621684 -20.621684 -0.00010147974 -0.00057835006 -0.00038971934 0.00066363017 -20.621684 0 298114 -20.621684 -20.621684 0.00036298964 0.00060630166 0.00023014782 0.00025251943 -20.621684 0 Loop time of 1.21213 on 1 procs for 617 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6214795375 -20.6216841608 -20.6216841608 Force two-norm initial, final = 0.0799421 9.70271e-07 Force max component initial, final = 0.0771049 7.74734e-07 Final line search alpha, max atom move = 1 7.74734e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96096 | 0.96096 | 0.96096 | 0.0 | 79.28 Neigh | 0.024862 | 0.024862 | 0.024862 | 0.0 | 2.05 Comm | 0.057285 | 0.057285 | 0.057285 | 0.0 | 4.73 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.06 Other | | 0.1681 | | | 13.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54200 ave 54200 max 54200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54200 Ave neighs/atom = 467.241 Neighbor list builds = 19 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 : 298114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298114 -20.627531 -20.627531 -25.187838 6.5073257 -2.8725317 -79.198308 -20.627531 0 298200 -20.627888 -20.627888 0.92362045 2.2075702 0.88095564 -0.31766449 -20.627888 0 298300 -20.62789 -20.62789 0.022387313 0.064254397 -0.087239199 0.090146741 -20.62789 0 298400 -20.62789 -20.62789 0.00015370646 0.00099530203 -0.00086589686 0.0003317142 -20.62789 0 298469 -20.62789 -20.62789 -2.3831846e-06 -5.6946456e-06 -7.1878307e-06 5.7329226e-06 -20.62789 0 Loop time of 0.577161 on 1 procs for 355 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6275308881 -20.6278897079 -20.6278897079 Force two-norm initial, final = 0.104914 2.45323e-07 Force max component initial, final = 0.101202 4.93933e-08 Final line search alpha, max atom move = 0.5 2.46966e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47958 | 0.47958 | 0.47958 | 0.0 | 83.09 Neigh | 0.021414 | 0.021414 | 0.021414 | 0.0 | 3.71 Comm | 0.020352 | 0.020352 | 0.020352 | 0.0 | 3.53 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.07 Other | | 0.05532 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54250 ave 54250 max 54250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54250 Ave neighs/atom = 467.672 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 : 298469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298469 -20.635182 -20.635182 -30.889945 7.7449866 -3.2271028 -97.18772 -20.635182 0 298500 -20.635682 -20.635682 -14.691603 -14.022644 -13.742984 -16.30918 -20.635682 0 298600 -20.635735 -20.635735 -0.14564627 -0.10513415 -0.061653015 -0.27015163 -20.635735 0 298700 -20.635736 -20.635736 -0.060922269 -0.090608717 -0.083004437 -0.0091536519 -20.635736 0 298800 -20.635736 -20.635736 -0.011516324 -0.016162553 0.0016586542 -0.020045073 -20.635736 0 298900 -20.635736 -20.635736 0.00072325767 0.0020612067 -0.00061348521 0.00072205154 -20.635736 0 298995 -20.635736 -20.635736 -5.4139078e-06 -7.3222472e-06 -3.6368517e-06 -5.2826246e-06 -20.635736 0 Loop time of 0.927931 on 1 procs for 526 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6351817716 -20.6357355836 -20.6357355836 Force two-norm initial, final = 0.128737 2.99105e-08 Force max component initial, final = 0.124154 9.35025e-09 Final line search alpha, max atom move = 1 9.35025e-09 Iterations, force evaluations = 526 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69329 | 0.69329 | 0.69329 | 0.0 | 74.71 Neigh | 0.11556 | 0.11556 | 0.11556 | 0.0 | 12.45 Comm | 0.032487 | 0.032487 | 0.032487 | 0.0 | 3.50 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.07 Other | | 0.08584 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54276 ave 54276 max 54276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54276 Ave neighs/atom = 467.897 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 : 298995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298995 -20.644475 -20.644475 -37.018317 7.7942254 -4.0154118 -114.83376 -20.644475 0 299000 -20.644985 -20.644985 -46.365422 -29.74739 -36.83766 -72.511216 -20.644985 0 299100 -20.645259 -20.645259 0.017147276 0.34389087 0.11772631 -0.41017536 -20.645259 0 299200 -20.64526 -20.64526 -0.18774506 -0.29915696 0.0063772516 -0.27045546 -20.64526 0 299300 -20.64526 -20.64526 0.088813849 0.031741891 0.12148427 0.11321539 -20.64526 0 299400 -20.64526 -20.64526 -0.24354912 0.047084443 -0.39010014 -0.38763167 -20.64526 0 299500 -20.64526 -20.64526 -0.0018012788 -0.0028648369 -0.00071777405 -0.0018212256 -20.64526 0 299600 -20.64526 -20.64526 -1.7434977e-06 -2.2444033e-06 -7.2067089e-07 -2.2654188e-06 -20.64526 0 299605 -20.64526 -20.64526 -1.3864926e-06 2.5911245e-06 -6.6522786e-06 -9.83238e-08 -20.64526 0 Loop time of 1.2848 on 1 procs for 610 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6444752011 -20.6452601201 -20.6452601201 Force two-norm initial, final = 0.151993 1.33678e-08 Force max component initial, final = 0.146644 8.49194e-09 Final line search alpha, max atom move = 0.5 4.24597e-09 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0173 | 1.0173 | 1.0173 | 0.0 | 79.18 Neigh | 0.03055 | 0.03055 | 0.03055 | 0.0 | 2.38 Comm | 0.078454 | 0.078454 | 0.078454 | 0.0 | 6.11 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.06 Other | | 0.1576 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54284 ave 54284 max 54284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54284 Ave neighs/atom = 467.966 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 : 299605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299605 -20.655401 -20.655401 -42.705801 7.0452493 -4.1306255 -131.03203 -20.655401 0 299700 -20.656434 -20.656434 -4.5911929 -6.5635422 -5.7158064 -1.49423 -20.656434 0 299800 -20.656442 -20.656442 -0.14292119 0.064829639 -0.098622544 -0.39497067 -20.656442 0 299900 -20.656443 -20.656443 0.012055586 -0.045523792 0.032042187 0.049648361 -20.656443 0 300000 -20.656443 -20.656443 0.010048188 0.028595673 -0.025036715 0.026585605 -20.656443 0 300100 -20.656443 -20.656443 0.011974906 0.017226336 -0.0028297587 0.021528141 -20.656443 0 300200 -20.656443 -20.656443 0.012327158 0.0084900158 0.010665477 0.017825981 -20.656443 0 300300 -20.656443 -20.656443 0.010722234 0.0046231883 0.017545756 0.0099977588 -20.656443 0 300400 -20.656443 -20.656443 -2.9372308e-05 0.0013798233 0.00048064914 -0.0019485894 -20.656443 0 300500 -20.656443 -20.656443 -3.4852904e-06 -2.4918661e-05 -1.147956e-06 1.5610746e-05 -20.656443 0 300600 -20.656443 -20.656443 -1.3693559e-06 -2.1204431e-07 -8.4858421e-07 -3.0474391e-06 -20.656443 0 300662 -20.656443 -20.656443 6.2738653e-09 3.4770377e-08 3.4678509e-09 -1.9416632e-08 -20.656443 0 Loop time of 2.64454 on 1 procs for 1057 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6554010939 -20.65644251 -20.65644251 Force two-norm initial, final = 0.17327 9.5117e-10 Force max component initial, final = 0.167261 2.24988e-10 Final line search alpha, max atom move = 0.5 1.12494e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2369 | 2.2369 | 2.2369 | 0.0 | 84.58 Neigh | 0.050857 | 0.050857 | 0.050857 | 0.0 | 1.92 Comm | 0.11275 | 0.11275 | 0.11275 | 0.0 | 4.26 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0013108 | 0.0013108 | 0.0013108 | 0.0 | 0.05 Other | | 0.2425 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54366 ave 54366 max 54366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54366 Ave neighs/atom = 468.672 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300662 -20.667846 -20.667846 -46.653856 6.4579473 -3.6925821 -142.72693 -20.667846 0 300700 -20.669008 -20.669008 4.2239106 -3.2688999 10.758944 5.1816876 -20.669008 0 300800 -20.669116 -20.669116 0.091820123 -2.1297131 0.67703436 1.7281391 -20.669116 0 300900 -20.66912 -20.66912 -0.025066004 0.043442084 0.033604787 -0.15224488 -20.66912 0 301000 -20.66912 -20.66912 -0.038776409 0.0064626872 -0.083024086 -0.039767828 -20.66912 0 301100 -20.66912 -20.66912 -0.06686756 0.039347248 -0.12782672 -0.11212321 -20.66912 0 301200 -20.66912 -20.66912 0.0049368302 -0.066758204 0.015710782 0.065857912 -20.66912 0 301300 -20.66912 -20.66912 0.022694771 0.02085148 0.060428305 -0.013195474 -20.66912 0 301400 -20.66912 -20.66912 0.00098059467 -0.0020785098 -0.007316842 0.012337136 -20.66912 0 301500 -20.66912 -20.66912 0.0019403278 0.0017058809 0.0027575407 0.0013575619 -20.66912 0 301540 -20.66912 -20.66912 0.0017229671 0.00058048596 0.0023634032 0.0022250123 -20.66912 0 Loop time of 2.29511 on 1 procs for 878 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6678459155 -20.6691200194 -20.6691200194 Force two-norm initial, final = 0.188775 4.60648e-06 Force max component initial, final = 0.182103 3.01407e-06 Final line search alpha, max atom move = 1 3.01407e-06 Iterations, force evaluations = 878 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8266 | 1.8266 | 1.8266 | 0.0 | 79.59 Neigh | 0.11251 | 0.11251 | 0.11251 | 0.0 | 4.90 Comm | 0.1004 | 0.1004 | 0.1004 | 0.0 | 4.37 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.05 Other | | 0.2543 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54429 ave 54429 max 54429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54429 Ave neighs/atom = 469.216 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 : 301540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301540 -20.681445 -20.681445 -50.010069 3.8095592 -3.1428266 -150.69694 -20.681445 0 301600 -20.682819 -20.682819 -6.3437752 -9.514543 -0.31105067 -9.205732 -20.682819 0 301700 -20.682886 -20.682886 0.35509093 0.48122824 0.19854196 0.38550259 -20.682886 0 301800 -20.682887 -20.682887 -0.16453028 0.086398981 -0.75866283 0.17867302 -20.682887 0 301900 -20.682887 -20.682887 -0.057713042 -0.072917285 -0.050208048 -0.050013793 -20.682887 0 302000 -20.682887 -20.682887 0.00015193291 9.0289579e-05 1.0701136e-05 0.00035480802 -20.682887 0 302100 -20.682887 -20.682887 1.6817379e-05 -3.0179523e-05 9.924574e-05 -1.861408e-05 -20.682887 0 302200 -20.682887 -20.682887 5.4872214e-06 4.4587249e-06 -4.2255631e-06 1.6228502e-05 -20.682887 0 302246 -20.682887 -20.682887 -4.5098798e-09 -2.3744383e-08 -5.2164622e-08 6.2379365e-08 -20.682887 0 Loop time of 1.52166 on 1 procs for 706 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6814446633 -20.6828874018 -20.6828874018 Force two-norm initial, final = 0.199218 8.11135e-09 Force max component initial, final = 0.192174 2.31287e-09 Final line search alpha, max atom move = 0.5 1.15644e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1762 | 1.1762 | 1.1762 | 0.0 | 77.30 Neigh | 0.14125 | 0.14125 | 0.14125 | 0.0 | 9.28 Comm | 0.050929 | 0.050929 | 0.050929 | 0.0 | 3.35 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.06 Other | | 0.1522 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54437 ave 54437 max 54437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54437 Ave neighs/atom = 469.284 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 : 302246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302246 -20.695493 -20.695493 -50.542241 0.1725702 -1.5064019 -150.29289 -20.695493 0 302300 -20.696911 -20.696911 0.60553489 0.65103582 -0.063144253 1.2287131 -20.696911 0 302400 -20.696951 -20.696951 -0.068437801 -0.04572895 -0.083851631 -0.075732823 -20.696951 0 302500 -20.696951 -20.696951 0.065186496 0.083542096 0.047089427 0.064927967 -20.696951 0 302600 -20.696951 -20.696951 -0.014976155 -0.063917153 0.0296827 -0.01069401 -20.696951 0 302700 -20.696951 -20.696951 3.8194484e-05 1.6128739e-05 0.00010587186 -7.4171443e-06 -20.696951 0 302795 -20.696951 -20.696951 -3.2488405e-06 -1.6925542e-05 -1.608951e-06 8.7879718e-06 -20.696951 0 Loop time of 1.02287 on 1 procs for 549 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6954932742 -20.6969508847 -20.6969508847 Force two-norm initial, final = 0.198673 4.40714e-08 Force max component initial, final = 0.191558 2.1559e-08 Final line search alpha, max atom move = 0.5 1.07795e-08 Iterations, force evaluations = 549 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83769 | 0.83769 | 0.83769 | 0.0 | 81.90 Neigh | 0.03603 | 0.03603 | 0.03603 | 0.0 | 3.52 Comm | 0.057576 | 0.057576 | 0.057576 | 0.0 | 5.63 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.06 Other | | 0.0908 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54429 ave 54429 max 54429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54429 Ave neighs/atom = 469.216 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 : 302795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302795 -20.708778 -20.708778 -47.043404 -4.9050466 1.4616188 -137.68679 -20.708778 0 302800 -20.709592 -20.709592 -47.441977 -39.496878 -35.3824 -67.446653 -20.709592 0 302900 -20.710006 -20.710006 0.38900274 0.32563954 0.33326521 0.50810348 -20.710006 0 303000 -20.710009 -20.710009 0.052709062 0.15433969 0.19578748 -0.19199999 -20.710009 0 303100 -20.710009 -20.710009 -0.029207839 -0.098953581 0.076841488 -0.065511426 -20.710009 0 303200 -20.710009 -20.710009 -0.0068014961 0.00081738428 -0.0082170476 -0.013004825 -20.710009 0 303300 -20.710009 -20.710009 -0.0020280066 -0.0035321854 -0.0017988398 -0.00075299467 -20.710009 0 303400 -20.710009 -20.710009 -0.0015795027 -0.00065173435 -0.00031386567 -0.003772908 -20.710009 0 303500 -20.710009 -20.710009 -0.00018406272 -0.00022443644 -0.00011838965 -0.00020936206 -20.710009 0 303559 -20.710009 -20.710009 0.00031127362 0.00072714546 0.00092603488 -0.00071935949 -20.710009 0 Loop time of 2.05946 on 1 procs for 764 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7087779501 -20.7100090411 -20.7100090411 Force two-norm initial, final = 0.182187 1.88935e-06 Force max component initial, final = 0.1754 1.17918e-06 Final line search alpha, max atom move = 1 1.17918e-06 Iterations, force evaluations = 764 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6401 | 1.6401 | 1.6401 | 0.0 | 79.64 Neigh | 0.046469 | 0.046469 | 0.046469 | 0.0 | 2.26 Comm | 0.065858 | 0.065858 | 0.065858 | 0.0 | 3.20 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.01 Modify | 0.0011184 | 0.0011184 | 0.0011184 | 0.0 | 0.05 Other | | 0.3056 | | | 14.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54533 ave 54533 max 54533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54533 Ave neighs/atom = 470.112 Neighbor list builds = 39 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 : 303559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303559 -20.719534 -20.719534 -37.502531 -10.708814 6.1861242 -107.9849 -20.719534 0 303600 -20.72023 -20.72023 2.666112 -0.82927635 -1.1596641 9.9872765 -20.72023 0 303700 -20.720292 -20.720292 0.10091386 -0.30187037 0.16952242 0.43508952 -20.720292 0 303800 -20.720293 -20.720293 0.14579659 -0.052925404 0.51348066 -0.023165481 -20.720293 0 303900 -20.720293 -20.720293 0.095672694 -0.14906183 0.13378645 0.30229346 -20.720293 0 304000 -20.720294 -20.720294 -0.016642525 -0.094907295 -0.086634425 0.13161415 -20.720294 0 304100 -20.720294 -20.720294 0.0019303947 -0.0094035362 0.0033585033 0.011836217 -20.720294 0 304200 -20.720294 -20.720294 -4.8441633e-05 -0.00018228066 0.00090740297 -0.00087044721 -20.720294 0 304265 -20.720294 -20.720294 2.8500627e-06 2.9014205e-06 1.1364711e-05 -5.7159431e-06 -20.720294 0 Loop time of 2.36994 on 1 procs for 706 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7195343896 -20.7202941326 -20.7202941326 Force two-norm initial, final = 0.143786 1.92173e-07 Force max component initial, final = 0.1375 3.78503e-08 Final line search alpha, max atom move = 0.5 1.89252e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.851 | 1.851 | 1.851 | 0.0 | 78.10 Neigh | 0.06687 | 0.06687 | 0.06687 | 0.0 | 2.82 Comm | 0.16309 | 0.16309 | 0.16309 | 0.0 | 6.88 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.04 Other | | 0.2877 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54594 ave 54594 max 54594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54594 Ave neighs/atom = 470.638 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 : 304265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304265 -20.72581 -20.72581 -21.967118 -16.762818 11.910762 -61.049298 -20.72581 0 304300 -20.726048 -20.726048 -1.2270731 -2.4072498 0.24292294 -1.5168926 -20.726048 0 304400 -20.72606 -20.72606 0.10051206 0.24100714 -0.0061276739 0.066656716 -20.72606 0 304500 -20.726061 -20.726061 -0.060689622 -0.19603604 0.12445076 -0.11048359 -20.726061 0 304600 -20.726061 -20.726061 -0.077382934 -0.028589848 -0.09558098 -0.10797797 -20.726061 0 304700 -20.726061 -20.726061 0.00646314 0.014913328 -0.0011063054 0.0055823978 -20.726061 0 304800 -20.726061 -20.726061 0.0010445318 0.0025148175 -0.00027039506 0.00088917306 -20.726061 0 304900 -20.726061 -20.726061 0.0051974875 0.012397312 0.002218931 0.00097621971 -20.726061 0 305000 -20.726061 -20.726061 0.00016774974 0.00056380134 -0.00050645551 0.0004459034 -20.726061 0 305011 -20.726061 -20.726061 0.00074242149 -0.0027126329 0.0060767226 -0.0011368252 -20.726061 0 Loop time of 1.68351 on 1 procs for 746 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7258103427 -20.7260607889 -20.7260607889 Force two-norm initial, final = 0.0851187 8.61244e-06 Force max component initial, final = 0.077709 7.73298e-06 Final line search alpha, max atom move = 1 7.73298e-06 Iterations, force evaluations = 746 1489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3929 | 1.3929 | 1.3929 | 0.0 | 82.74 Neigh | 0.036134 | 0.036134 | 0.036134 | 0.0 | 2.15 Comm | 0.064428 | 0.064428 | 0.064428 | 0.0 | 3.83 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.02 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.06 Other | | 0.1886 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54566 ave 54566 max 54566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54566 Ave neighs/atom = 470.397 Neighbor list builds = 17 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 : 305011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305011 -20.726426 -20.726426 -1.8036644 -21.097804 18.588383 -2.9015726 -20.726426 0 305100 -20.726446 -20.726446 0.0023763441 -0.33457433 0.059250161 0.2824532 -20.726446 0 305200 -20.726446 -20.726446 0.018651565 0.027583501 0.007482288 0.020888905 -20.726446 0 305300 -20.726446 -20.726446 0.012671474 -0.01773029 0.0062479771 0.049496735 -20.726446 0 305400 -20.726446 -20.726446 -0.019132955 -0.038452216 -0.012241167 -0.0067054826 -20.726446 0 305500 -20.726446 -20.726446 0.0014669299 0.0070787388 0.00037475741 -0.0030527065 -20.726446 0 305600 -20.726446 -20.726446 0.00067154399 -0.0012246614 0.00060868101 0.0026306124 -20.726446 0 305678 -20.726446 -20.726446 -0.00085538618 -0.001020896 -0.001311222 -0.00023404053 -20.726446 0 Loop time of 1.5271 on 1 procs for 667 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7264261713 -20.7264462737 -20.7264462737 Force two-norm initial, final = 0.0365056 2.20326e-06 Force max component initial, final = 0.0268501 1.66851e-06 Final line search alpha, max atom move = 1 1.66851e-06 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2868 | 1.2868 | 1.2868 | 0.0 | 84.27 Neigh | 0.0080616 | 0.0080616 | 0.0080616 | 0.0 | 0.53 Comm | 0.055202 | 0.055202 | 0.055202 | 0.0 | 3.61 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.02 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.07 Other | | 0.1758 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54562 ave 54562 max 54562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54562 Ave neighs/atom = 470.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305678 -20.721818 -20.721818 16.81267 -24.524655 23.567507 51.39516 -20.721818 0 305700 -20.721969 -20.721969 -1.0834836 -0.7918762 -0.29686766 -2.161707 -20.721969 0 305800 -20.721988 -20.721988 -0.014225886 -0.0055987226 -0.11451909 0.077440156 -20.721988 0 305900 -20.721988 -20.721988 -0.031390549 -0.30550609 0.11274234 0.098592105 -20.721988 0 306000 -20.721988 -20.721988 0.014402703 0.015027775 0.0096276724 0.018552663 -20.721988 0 306100 -20.721988 -20.721988 -0.027854935 -0.031903498 -0.023292122 -0.028369184 -20.721988 0 306200 -20.721988 -20.721988 -0.0015809139 0.0053791007 -0.0023702129 -0.0077516295 -20.721988 0 306300 -20.721988 -20.721988 0.00011961352 0.00016745894 0.00024538504 -5.4003439e-05 -20.721988 0 306396 -20.721988 -20.721988 -5.7272766e-05 -0.00010527189 -0.00010325294 3.6706525e-05 -20.721988 0 Loop time of 1.59386 on 1 procs for 718 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7218176215 -20.7219882411 -20.7219882411 Force two-norm initial, final = 0.0808688 1.97548e-07 Force max component initial, final = 0.0654069 1.34014e-07 Final line search alpha, max atom move = 1 1.34014e-07 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2614 | 1.2614 | 1.2614 | 0.0 | 79.14 Neigh | 0.017422 | 0.017422 | 0.017422 | 0.0 | 1.09 Comm | 0.10507 | 0.10507 | 0.10507 | 0.0 | 6.59 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.0013325 | 0.0013325 | 0.0013325 | 0.0 | 0.08 Other | | 0.2084 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54541 ave 54541 max 54541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54541 Ave neighs/atom = 470.181 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 : 306396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306396 -20.713771 -20.713771 31.594063 -23.803535 26.128004 92.45772 -20.713771 0 306400 -20.713888 -20.713888 -75.815277 -118.92485 -115.30779 6.7868157 -20.713888 0 306500 -20.714249 -20.714249 1.4376608 -0.18799271 2.5584551 1.9425199 -20.714249 0 306600 -20.71425 -20.71425 0.12533637 0.13653324 0.062238042 0.17723783 -20.71425 0 306700 -20.71425 -20.71425 -0.024803191 0.02602032 -0.011286286 -0.089143608 -20.71425 0 306800 -20.71425 -20.71425 -0.00020673369 0.0010176392 0.0040036599 -0.0056415001 -20.71425 0 306900 -20.71425 -20.71425 5.0495295e-05 -0.00049607512 0.0001999726 0.00044758841 -20.71425 0 307000 -20.71425 -20.71425 -0.00027103946 -0.00035732599 -0.000201954 -0.00025383837 -20.71425 0 307100 -20.71425 -20.71425 1.1909619e-06 5.0255316e-06 5.942649e-07 -2.0469109e-06 -20.71425 0 307102 -20.71425 -20.71425 1.9845105e-09 -9.1898615e-09 4.6845878e-09 1.0458805e-08 -20.71425 0 Loop time of 1.67918 on 1 procs for 706 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7137714318 -20.7142503491 -20.7142503491 Force two-norm initial, final = 0.130436 1.52069e-09 Force max component initial, final = 0.117681 3.22049e-10 Final line search alpha, max atom move = 0.5 1.61024e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4137 | 1.4137 | 1.4137 | 0.0 | 84.19 Neigh | 0.023739 | 0.023739 | 0.023739 | 0.0 | 1.41 Comm | 0.065799 | 0.065799 | 0.065799 | 0.0 | 3.92 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.02 Modify | 0.0011935 | 0.0011935 | 0.0011935 | 0.0 | 0.07 Other | | 0.1744 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54410 ave 54410 max 54410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54410 Ave neighs/atom = 469.052 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307102 -20.706227 -20.706227 31.581668 6.5325679 -1.7564452 89.96888 -20.706227 0 307200 -20.70667 -20.70667 -0.22581754 0.22681726 -0.56781297 -0.33645692 -20.70667 0 307300 -20.70667 -20.70667 0.0011376921 -0.059780046 -0.073763644 0.13695677 -20.70667 0 307400 -20.70667 -20.70667 -0.010915817 0.0024146469 -0.027256718 -0.0079053806 -20.70667 0 307500 -20.70667 -20.70667 0.0035621817 0.0021107877 0.0048526071 0.0037231504 -20.70667 0 307600 -20.70667 -20.70667 -0.00013956972 -0.00047877532 0.00042496404 -0.00036489788 -20.70667 0 307676 -20.70667 -20.70667 -1.1976571e-05 2.4975645e-05 -3.4759709e-05 -2.6145647e-05 -20.70667 0 Loop time of 1.44325 on 1 procs for 574 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7062273905 -20.7066703893 -20.7066703893 Force two-norm initial, final = 0.119402 7.89612e-08 Force max component initial, final = 0.114542 4.42669e-08 Final line search alpha, max atom move = 1 4.42669e-08 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2223 | 1.2223 | 1.2223 | 0.0 | 84.69 Neigh | 0.027349 | 0.027349 | 0.027349 | 0.0 | 1.89 Comm | 0.069818 | 0.069818 | 0.069818 | 0.0 | 4.84 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.07 Other | | 0.1227 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54494 ave 54494 max 54494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54494 Ave neighs/atom = 469.776 Neighbor list builds = 25 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 : 307676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307676 -20.695942 -20.695942 42.245194 -19.726737 22.333974 124.12834 -20.695942 0 307700 -20.696657 -20.696657 -3.2496472 -6.0034822 -3.4379449 -0.30751459 -20.696657 0 307800 -20.696742 -20.696742 2.2845873 1.573957 4.9168976 0.3629074 -20.696742 0 307900 -20.696746 -20.696746 0.12964746 0.49143474 0.26044414 -0.36293652 -20.696746 0 308000 -20.696747 -20.696747 0.30325791 0.36586009 0.30466571 0.23924792 -20.696747 0 308100 -20.696747 -20.696747 -0.0088319572 0.072862198 -0.03462847 -0.064729599 -20.696747 0 308200 -20.696747 -20.696747 -0.00033112669 -0.00032292072 -0.00029646082 -0.00037399852 -20.696747 0 308261 -20.696747 -20.696747 1.5580137e-06 -7.3985261e-06 5.9687314e-06 6.1038359e-06 -20.696747 0 Loop time of 2.02453 on 1 procs for 585 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.695942182 -20.696747066 -20.696747066 Force two-norm initial, final = 0.168484 2.51016e-08 Force max component initial, final = 0.158072 9.42637e-09 Final line search alpha, max atom move = 1 9.42637e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6053 | 1.6053 | 1.6053 | 0.0 | 79.29 Neigh | 0.069513 | 0.069513 | 0.069513 | 0.0 | 3.43 Comm | 0.082462 | 0.082462 | 0.082462 | 0.0 | 4.07 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.001173 | 0.001173 | 0.001173 | 0.0 | 0.06 Other | | 0.2658 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54381 ave 54381 max 54381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54381 Ave neighs/atom = 468.802 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 : 308261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308261 -20.686267 -20.686267 41.235121 -18.654392 20.107819 122.25194 -20.686267 0 308300 -20.686991 -20.686991 1.644593 2.3573504 2.2949458 0.28148269 -20.686991 0 308400 -20.687042 -20.687042 0.016315134 0.14051554 0.01462201 -0.10619215 -20.687042 0 308500 -20.687042 -20.687042 -0.004258231 -0.036577811 -0.04681521 0.070618329 -20.687042 0 308600 -20.687042 -20.687042 -0.041290186 -0.040149242 -0.20581172 0.12209041 -20.687042 0 308700 -20.687042 -20.687042 -0.0097277429 -0.013962242 -0.01026168 -0.0049593066 -20.687042 0 308796 -20.687042 -20.687042 0.00045083599 -0.002116211 0.00057336538 0.0028953536 -20.687042 0 Loop time of 1.42381 on 1 procs for 535 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6862671078 -20.6870422861 -20.6870422861 Force two-norm initial, final = 0.165427 4.6484e-06 Force max component initial, final = 0.155737 3.68823e-06 Final line search alpha, max atom move = 1 3.68823e-06 Iterations, force evaluations = 535 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1273 | 1.1273 | 1.1273 | 0.0 | 79.18 Neigh | 0.036152 | 0.036152 | 0.036152 | 0.0 | 2.54 Comm | 0.054016 | 0.054016 | 0.054016 | 0.0 | 3.79 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.02 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.06 Other | | 0.2052 | | | 14.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54309 ave 54309 max 54309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54309 Ave neighs/atom = 468.181 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 : 308796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308796 -20.677666 -20.677666 37.767652 -15.91619 17.155453 112.06369 -20.677666 0 308800 -20.677831 -20.677831 -85.129139 -135.30876 -138.7007 18.622043 -20.677831 0 308900 -20.678303 -20.678303 0.64078486 1.1536567 -0.88205395 1.6507518 -20.678303 0 309000 -20.678305 -20.678305 0.60681018 1.1068112 1.3985186 -0.68489927 -20.678305 0 309100 -20.678306 -20.678306 0.26003115 -0.25775556 0.61184996 0.42599907 -20.678306 0 309200 -20.678307 -20.678307 0.0031717741 -0.0029467921 0.0085173927 0.0039447218 -20.678307 0 309300 -20.678307 -20.678307 -0.0037536294 -0.0032214868 -0.0035535116 -0.0044858897 -20.678307 0 309400 -20.678307 -20.678307 -7.3854956e-06 3.6042897e-05 -4.5305602e-05 -1.2893781e-05 -20.678307 0 309500 -20.678307 -20.678307 -2.0629368e-08 1.2365605e-06 -2.142817e-06 8.4436845e-07 -20.678307 0 309600 -20.678307 -20.678307 -3.1746302e-08 -3.573988e-07 2.0621028e-07 5.594961e-08 -20.678307 0 309700 -20.678307 -20.678307 3.8657248e-09 1.9007887e-08 1.0030229e-08 -1.7440942e-08 -20.678307 0 309800 -20.678307 -20.678307 -2.0800183e-09 -3.7426849e-09 -6.8704566e-09 4.3730866e-09 -20.678307 0 309828 -20.678307 -20.678307 -3.6045638e-09 -4.0450409e-09 -1.6446268e-09 -5.1240237e-09 -20.678307 0 Loop time of 3.11643 on 1 procs for 1032 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6776659245 -20.6783067273 -20.6783067273 Force two-norm initial, final = 0.151065 9.40023e-12 Force max component initial, final = 0.142809 6.52959e-12 Final line search alpha, max atom move = 1 6.52959e-12 Iterations, force evaluations = 1032 2063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5868 | 2.5868 | 2.5868 | 0.0 | 83.00 Neigh | 0.059157 | 0.059157 | 0.059157 | 0.0 | 1.90 Comm | 0.12636 | 0.12636 | 0.12636 | 0.0 | 4.05 Output | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.02 Modify | 0.0017271 | 0.0017271 | 0.0017271 | 0.0 | 0.06 Other | | 0.3418 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54227 ave 54227 max 54227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54227 Ave neighs/atom = 467.474 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 : 309828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309828 -20.67049 -20.67049 31.755181 -12.924453 14.013152 94.176844 -20.67049 0 309900 -20.670942 -20.670942 0.38050911 0.24548338 1.4490201 -0.55297613 -20.670942 0 310000 -20.670949 -20.670949 -0.027238314 -0.075099094 0.0072510934 -0.013866942 -20.670949 0 310100 -20.670949 -20.670949 0.018787858 0.064118058 0.010163851 -0.017918334 -20.670949 0 310140 -20.670949 -20.670949 0.0025037173 0.0055420921 -0.0018622679 0.0038313279 -20.670949 0 Loop time of 0.641098 on 1 procs for 312 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6704896493 -20.6709486968 -20.6709486968 Force two-norm initial, final = 0.126836 1.07684e-05 Force max component initial, final = 0.120054 7.06732e-06 Final line search alpha, max atom move = 1 7.06732e-06 Iterations, force evaluations = 312 623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51388 | 0.51388 | 0.51388 | 0.0 | 80.16 Neigh | 0.031007 | 0.031007 | 0.031007 | 0.0 | 4.84 Comm | 0.02953 | 0.02953 | 0.02953 | 0.0 | 4.61 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.08 Other | | 0.06603 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54231 ave 54231 max 54231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54231 Ave neighs/atom = 467.509 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 : 310140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310140 -20.664878 -20.664878 25.01569 -10.107236 10.780119 74.374186 -20.664878 0 310200 -20.665159 -20.665159 -0.58521638 -0.52710762 -0.65317937 -0.57536215 -20.665159 0 310300 -20.665165 -20.665165 -0.16757058 0.017397991 -0.50039326 -0.019716481 -20.665165 0 310400 -20.665166 -20.665166 -0.05249938 -0.13738999 -0.012814515 -0.0072936376 -20.665166 0 310500 -20.665166 -20.665166 -0.0010055278 -0.015023391 0.017708531 -0.0057017243 -20.665166 0 310600 -20.665166 -20.665166 -0.0027657282 0.00090700844 -0.0065632747 -0.0026409183 -20.665166 0 310700 -20.665166 -20.665166 -0.00027157422 0.00015632702 -0.00044621489 -0.00052483479 -20.665166 0 310743 -20.665166 -20.665166 0.00014366491 0.0002918254 -0.00010352714 0.00024269647 -20.665166 0 Loop time of 1.94141 on 1 procs for 603 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6648779381 -20.6651656181 -20.6651656181 Force two-norm initial, final = 0.100062 5.04337e-07 Force max component initial, final = 0.0948373 3.72217e-07 Final line search alpha, max atom move = 1 3.72217e-07 Iterations, force evaluations = 603 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.606 | 1.606 | 1.606 | 0.0 | 82.73 Neigh | 0.031905 | 0.031905 | 0.031905 | 0.0 | 1.64 Comm | 0.10767 | 0.10767 | 0.10767 | 0.0 | 5.55 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.02 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.06 Other | | 0.1944 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54157 ave 54157 max 54157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54157 Ave neighs/atom = 466.871 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 : 310743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310743 -20.660892 -20.660892 17.112842 -7.9992286 7.0980283 52.239726 -20.660892 0 310800 -20.661034 -20.661034 -0.99851996 4.2602216 -1.8785855 -5.377196 -20.661034 0 310900 -20.661038 -20.661038 -0.38079952 -0.46428542 0.058330284 -0.73644343 -20.661038 0 311000 -20.661039 -20.661039 -0.17194687 -0.086250175 -0.49283777 0.063247317 -20.661039 0 311100 -20.661039 -20.661039 0.010317277 0.065107592 -0.060006856 0.025851095 -20.661039 0 311200 -20.661039 -20.661039 0.08587796 0.036684453 0.089243499 0.13170593 -20.661039 0 311300 -20.661039 -20.661039 -0.038062158 -0.027532621 -0.057452599 -0.029201252 -20.661039 0 311400 -20.661039 -20.661039 0.015982261 0.005281894 0.019326342 0.023338546 -20.661039 0 311500 -20.661039 -20.661039 0.000467604 -0.0043413609 -0.0015331774 0.0072773503 -20.661039 0 311600 -20.661039 -20.661039 0.0002944437 -0.00032904938 -0.00052707593 0.0017394564 -20.661039 0 311664 -20.661039 -20.661039 -0.00017787161 -0.00066846807 -0.00079461868 0.00092947191 -20.661039 0 Loop time of 1.88654 on 1 procs for 921 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6608924106 -20.6610392838 -20.6610392838 Force two-norm initial, final = 0.0704135 1.85901e-06 Force max component initial, final = 0.0666282 1.18547e-06 Final line search alpha, max atom move = 1 1.18547e-06 Iterations, force evaluations = 921 1841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6056 | 1.6056 | 1.6056 | 0.0 | 85.11 Neigh | 0.01784 | 0.01784 | 0.01784 | 0.0 | 0.95 Comm | 0.072026 | 0.072026 | 0.072026 | 0.0 | 3.82 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.02 Modify | 0.0013673 | 0.0013673 | 0.0013673 | 0.0 | 0.07 Other | | 0.1894 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54175 ave 54175 max 54175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54175 Ave neighs/atom = 467.026 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 : 311664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311664 -20.658558 -20.658558 10.12144 -4.6233393 4.2647933 30.722866 -20.658558 0 311700 -20.658608 -20.658608 0.34366365 0.2698352 0.20529756 0.5558582 -20.658608 0 311800 -20.658611 -20.658611 -0.015830897 0.12300326 0.12453498 -0.29503093 -20.658611 0 311900 -20.658611 -20.658611 0.0016737918 0.052536275 -0.014984829 -0.032530071 -20.658611 0 312000 -20.658611 -20.658611 0.0052190781 0.0075339905 0.0037714902 0.0043517538 -20.658611 0 312100 -20.658611 -20.658611 0.0067280884 0.0058998905 0.0068510135 0.0074333612 -20.658611 0 312158 -20.658611 -20.658611 0.00018112861 3.6593222e-05 1.060166e-05 0.00049619094 -20.658611 0 Loop time of 1.18494 on 1 procs for 494 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6585581257 -20.6586109406 -20.6586109406 Force two-norm initial, final = 0.0414385 6.63171e-07 Force max component initial, final = 0.0391914 6.32959e-07 Final line search alpha, max atom move = 1 6.32959e-07 Iterations, force evaluations = 494 987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96283 | 0.96283 | 0.96283 | 0.0 | 81.26 Neigh | 0.024563 | 0.024563 | 0.024563 | 0.0 | 2.07 Comm | 0.062742 | 0.062742 | 0.062742 | 0.0 | 5.29 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.06 Other | | 0.1339 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54167 ave 54167 max 54167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54167 Ave neighs/atom = 466.957 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 : 312158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312158 -20.657878 -20.657878 2.8894788 -1.3972733 1.1540065 8.9117031 -20.657878 0 312200 -20.657884 -20.657884 -0.041205022 0.018010935 0.044758721 -0.18638472 -20.657884 0 312300 -20.657884 -20.657884 0.013831913 0.057815736 0.0037479326 -0.02006793 -20.657884 0 312400 -20.657884 -20.657884 0.00054764114 0.00016058335 0.0019736062 -0.00049126608 -20.657884 0 312500 -20.657884 -20.657884 1.5924888e-05 1.9091955e-05 4.5249381e-06 2.4157772e-05 -20.657884 0 312513 -20.657884 -20.657884 9.7668441e-09 8.896596e-07 -5.7785906e-07 -2.8250001e-07 -20.657884 0 Loop time of 0.586198 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 = linesearch alpha is zero Energy initial, next-to-last, final = -20.6578777982 -20.6578843902 -20.6578843902 Force two-norm initial, final = 0.0122111 7.60938e-09 Force max component initial, final = 0.0113693 2.25377e-09 Final line search alpha, max atom move = 0.5 1.12688e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49137 | 0.49137 | 0.49137 | 0.0 | 83.82 Neigh | 0.0042341 | 0.0042341 | 0.0042341 | 0.0 | 0.72 Comm | 0.023105 | 0.023105 | 0.023105 | 0.0 | 3.94 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.03 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.09 Other | | 0.06677 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54197 ave 54197 max 54197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54197 Ave neighs/atom = 467.216 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 : 312513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312513 -20.658841 -20.658841 -3.6433957 2.313254 -1.5830506 -11.660391 -20.658841 0 312600 -20.658851 -20.658851 -0.27116717 -0.36957644 -0.23208073 -0.21184434 -20.658851 0 312700 -20.658851 -20.658851 -0.081060639 -0.12358298 -0.053192293 -0.06640664 -20.658851 0 312800 -20.658851 -20.658851 -0.005565965 0.015885625 0.0027180867 -0.035301607 -20.658851 0 312900 -20.658851 -20.658851 0.0070515208 0.014256481 0.0018364178 0.0050616633 -20.658851 0 313000 -20.658851 -20.658851 0.00065465179 0.00055167566 0.00052454183 0.00088773787 -20.658851 0 313100 -20.658851 -20.658851 4.2159047e-05 8.1424522e-05 0.00061467738 -0.00056962476 -20.658851 0 313182 -20.658851 -20.658851 1.3182696e-05 -8.0662107e-05 4.1865488e-05 7.8344706e-05 -20.658851 0 Loop time of 1.44913 on 1 procs for 669 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6588413566 -20.6588507338 -20.6588507338 Force two-norm initial, final = 0.0159376 2.01364e-07 Force max component initial, final = 0.0148764 1.02905e-07 Final line search alpha, max atom move = 1 1.02905e-07 Iterations, force evaluations = 669 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2476 | 1.2476 | 1.2476 | 0.0 | 86.09 Neigh | 0.005136 | 0.005136 | 0.005136 | 0.0 | 0.35 Comm | 0.067267 | 0.067267 | 0.067267 | 0.0 | 4.64 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.02 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.07 Other | | 0.1278 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54197 ave 54197 max 54197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54197 Ave neighs/atom = 467.216 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 : 313182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313182 -20.661455 -20.661455 -10.834048 4.4623006 -4.4707017 -32.493743 -20.661455 0 313200 -20.661507 -20.661507 -1.2868259 -2.669613 -1.8101061 0.61924139 -20.661507 0 313300 -20.661515 -20.661515 -0.21412478 -0.12905246 -0.35518533 -0.15813655 -20.661515 0 313400 -20.661515 -20.661515 -0.0038899881 0.016913962 -0.044468322 0.015884396 -20.661515 0 313500 -20.661515 -20.661515 -3.496422e-05 0.0065363268 -0.0012436446 -0.0053975748 -20.661515 0 313600 -20.661515 -20.661515 -0.00015215009 -0.00059218142 0.00028668932 -0.00015095816 -20.661515 0 313700 -20.661515 -20.661515 -0.00012608149 -6.8402444e-05 -0.00018492821 -0.0001249138 -20.661515 0 313800 -20.661515 -20.661515 -2.685059e-06 -5.724059e-06 4.6281181e-07 -2.7939299e-06 -20.661515 0 313900 -20.661515 -20.661515 -1.6044483e-06 -1.1191744e-06 -2.2594898e-06 -1.4346806e-06 -20.661515 0 314000 -20.661515 -20.661515 -1.4581892e-07 -3.2749025e-07 2.1390533e-07 -3.2387182e-07 -20.661515 0 314061 -20.661515 -20.661515 -1.5824859e-08 -9.0788033e-09 -2.9513415e-08 -8.8823592e-09 -20.661515 0 Loop time of 2.32004 on 1 procs for 879 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6614551802 -20.6615153599 -20.6615153599 Force two-norm initial, final = 0.0436797 4.58837e-11 Force max component initial, final = 0.0414542 3.76483e-11 Final line search alpha, max atom move = 1 3.76483e-11 Iterations, force evaluations = 879 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9626 | 1.9626 | 1.9626 | 0.0 | 84.60 Neigh | 0.027057 | 0.027057 | 0.027057 | 0.0 | 1.17 Comm | 0.080823 | 0.080823 | 0.080823 | 0.0 | 3.48 Output | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.02 Modify | 0.0013688 | 0.0013688 | 0.0013688 | 0.0 | 0.06 Other | | 0.2477 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54225 ave 54225 max 54225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54225 Ave neighs/atom = 467.457 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 : 314061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314061 -20.665712 -20.665712 -16.964383 7.5636861 -6.998149 -51.458686 -20.665712 0 314100 -20.665856 -20.665856 0.091700736 -1.793084 4.6105934 -2.5424072 -20.665856 0 314200 -20.665866 -20.665866 0.67605149 0.50908205 1.4084383 0.11063409 -20.665866 0 314300 -20.665866 -20.665866 -0.011212018 -0.14928282 0.29545801 -0.17981124 -20.665866 0 314400 -20.665866 -20.665866 -0.067872105 -0.10254944 0.017627702 -0.11869457 -20.665866 0 314500 -20.665866 -20.665866 -0.0027940204 -0.0055467991 -0.0030976643 0.00026240219 -20.665866 0 314600 -20.665866 -20.665866 -4.3942013e-06 1.375159e-05 -5.2327061e-05 2.5392867e-05 -20.665866 0 314700 -20.665866 -20.665866 -2.5938019e-07 7.2381173e-07 -3.0501351e-06 1.5481828e-06 -20.665866 0 314768 -20.665866 -20.665866 -6.7974597e-09 -7.0397127e-09 -6.7043359e-09 -6.6483304e-09 -20.665866 0 Loop time of 1.81973 on 1 procs for 707 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6657121929 -20.6658662481 -20.6658662481 Force two-norm initial, final = 0.0692746 3.08614e-11 Force max component initial, final = 0.0656417 8.97822e-12 Final line search alpha, max atom move = 0.5 4.48911e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4497 | 1.4497 | 1.4497 | 0.0 | 79.66 Neigh | 0.05236 | 0.05236 | 0.05236 | 0.0 | 2.88 Comm | 0.077649 | 0.077649 | 0.077649 | 0.0 | 4.27 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.02 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.06 Other | | 0.2387 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54224 ave 54224 max 54224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54224 Ave neighs/atom = 467.448 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 : 314768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314768 -20.67158 -20.67158 -23.358168 9.6384667 -9.7371759 -69.975794 -20.67158 0 314800 -20.671849 -20.671849 0.59405786 1.9981999 -2.0347161 1.8186898 -20.671849 0 314900 -20.671864 -20.671864 0.41828202 -0.1482911 1.1320285 0.27110867 -20.671864 0 315000 -20.671865 -20.671865 0.44140562 1.1050085 0.98445965 -0.76525126 -20.671865 0 315100 -20.671867 -20.671867 0.048097921 0.02441924 0.073600812 0.04627371 -20.671867 0 315200 -20.671867 -20.671867 -0.0022785422 -0.017052454 -0.0086841347 0.018900962 -20.671867 0 315228 -20.671867 -20.671867 2.8252596e-05 0.00090926483 -0.0013931153 0.00056860829 -20.671867 0 Loop time of 1.5489 on 1 procs for 460 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6715800353 -20.6718672784 -20.6718672784 Force two-norm initial, final = 0.0940954 2.56158e-06 Force max component initial, final = 0.0892472 1.7764e-06 Final line search alpha, max atom move = 1 1.7764e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2563 | 1.2563 | 1.2563 | 0.0 | 81.11 Neigh | 0.048647 | 0.048647 | 0.048647 | 0.0 | 3.14 Comm | 0.034236 | 0.034236 | 0.034236 | 0.0 | 2.21 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.05 Other | | 0.2088 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54231 ave 54231 max 54231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54231 Ave neighs/atom = 467.509 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315228 -20.678982 -20.678982 -28.685625 11.97288 -12.165917 -85.863838 -20.678982 0 315300 -20.679416 -20.679416 2.3015401 3.4220241 1.1090718 2.3735242 -20.679416 0 315400 -20.679424 -20.679424 -0.65708691 -1.2065835 -0.52308056 -0.24159664 -20.679424 0 315500 -20.679426 -20.679426 -0.42556581 -0.45527728 -0.88156229 0.060142146 -20.679426 0 315600 -20.679426 -20.679426 -0.21011532 -0.01809468 -0.13623968 -0.4760116 -20.679426 0 315700 -20.679426 -20.679426 -0.014638111 -0.012449781 -0.0343488 0.0028842493 -20.679426 0 315800 -20.679426 -20.679426 0.01328685 0.013796183 0.020869019 0.0051953471 -20.679426 0 315900 -20.679426 -20.679426 0.014636381 0.026612445 0.010645207 0.0066514905 -20.679426 0 316000 -20.679426 -20.679426 0.00011882924 0.00030421473 -0.00035879647 0.00041106945 -20.679426 0 316100 -20.679426 -20.679426 -1.9451921e-05 0.00013807279 -7.2244871e-05 -0.00012418368 -20.679426 0 316200 -20.679426 -20.679426 -1.3490491e-07 -7.6713813e-07 -1.6753817e-07 5.2996156e-07 -20.679426 0 316235 -20.679426 -20.679426 -1.2866833e-07 1.6118819e-07 -1.780117e-08 -5.2939201e-07 -20.679426 0 Loop time of 2.57151 on 1 procs for 1007 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6789823702 -20.6794261151 -20.6794261151 Force two-norm initial, final = 0.115564 1.04399e-09 Force max component initial, final = 0.109485 6.75043e-10 Final line search alpha, max atom move = 1 6.75043e-10 Iterations, force evaluations = 1007 2013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1353 | 2.1353 | 2.1353 | 0.0 | 83.04 Neigh | 0.054762 | 0.054762 | 0.054762 | 0.0 | 2.13 Comm | 0.090258 | 0.090258 | 0.090258 | 0.0 | 3.51 Output | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.02 Modify | 0.0013876 | 0.0013876 | 0.0013876 | 0.0 | 0.05 Other | | 0.2893 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54355 ave 54355 max 54355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54355 Ave neighs/atom = 468.578 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 : 316235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316235 -20.687724 -20.687724 -33.446388 14.24024 -14.79262 -99.786783 -20.687724 0 316300 -20.688312 -20.688312 -5.3147818 -1.8837099 -8.2369025 -5.8237328 -20.688312 0 316400 -20.688326 -20.688326 -0.26376384 -0.56084895 -0.38648955 0.15604699 -20.688326 0 316500 -20.688326 -20.688326 0.11026986 0.022662733 -0.02884743 0.33699428 -20.688326 0 316600 -20.688326 -20.688326 0.10186887 0.086538601 -0.09307271 0.31214073 -20.688326 0 316700 -20.688327 -20.688327 -0.000633456 -0.00029581166 5.09779e-05 -0.0016555343 -20.688327 0 316800 -20.688327 -20.688327 -0.00083975026 -0.0032671426 -0.0062321507 0.0069800425 -20.688327 0 316900 -20.688327 -20.688327 -0.00021844954 0.0027097025 -0.0020627942 -0.001302257 -20.688327 0 316941 -20.688327 -20.688327 -1.9645075e-07 4.6436975e-05 -2.7668887e-05 -1.935744e-05 -20.688327 0 Loop time of 1.85382 on 1 procs for 706 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6877236299 -20.6883265147 -20.6883265147 Force two-norm initial, final = 0.134418 2.48627e-07 Force max component initial, final = 0.127201 5.91699e-08 Final line search alpha, max atom move = 0.5 2.9585e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4083 | 1.4083 | 1.4083 | 0.0 | 75.97 Neigh | 0.055466 | 0.055466 | 0.055466 | 0.0 | 2.99 Comm | 0.080888 | 0.080888 | 0.080888 | 0.0 | 4.36 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 0.06 Other | | 0.3079 | | | 16.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54341 ave 54341 max 54341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54341 Ave neighs/atom = 468.457 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 : 316941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316941 -20.697412 -20.697412 -36.090076 16.162765 -17.401435 -107.03156 -20.697412 0 317000 -20.698115 -20.698115 -3.3164339 1.9056948 -9.8614229 -1.9935737 -20.698115 0 317100 -20.698124 -20.698124 -0.54861753 -0.78962569 -0.09177606 -0.76445084 -20.698124 0 317200 -20.698125 -20.698125 0.21253162 0.56511656 0.034705254 0.037773043 -20.698125 0 317300 -20.698125 -20.698125 0.35881008 0.1517096 0.82490594 0.099814703 -20.698125 0 317400 -20.698125 -20.698125 -0.0051138915 -0.00714572 -0.016812903 0.0086169488 -20.698125 0 317452 -20.698125 -20.698125 -2.7283313e-06 -1.7774634e-05 0.00074787786 -0.00073828822 -20.698125 0 Loop time of 1.44027 on 1 procs for 511 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6974121381 -20.6981247828 -20.6981247828 Force two-norm initial, final = 0.144713 2.10522e-06 Force max component initial, final = 0.136391 9.52753e-07 Final line search alpha, max atom move = 1 9.52753e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1598 | 1.1598 | 1.1598 | 0.0 | 80.52 Neigh | 0.098486 | 0.098486 | 0.098486 | 0.0 | 6.84 Comm | 0.036124 | 0.036124 | 0.036124 | 0.0 | 2.51 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.05 Other | | 0.145 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54437 ave 54437 max 54437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54437 Ave neighs/atom = 469.284 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 : 317452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317452 -20.707296 -20.707296 -36.531361 17.094448 -19.307658 -107.38088 -20.707296 0 317500 -20.707992 -20.707992 1.8299152 3.8914163 -3.3357416 4.9340708 -20.707992 0 317600 -20.708018 -20.708018 -0.082528281 -0.70044003 0.21069349 0.2421617 -20.708018 0 317700 -20.708018 -20.708018 0.14932489 0.083853682 0.24476135 0.11935964 -20.708018 0 317800 -20.708018 -20.708018 -0.0030064084 0.0028461526 0.0028639937 -0.014729372 -20.708018 0 317900 -20.708018 -20.708018 -5.7135583e-05 -0.001577888 0.0024302295 -0.0010237482 -20.708018 0 318000 -20.708018 -20.708018 -6.3622375e-05 -0.00043192373 -0.00016023581 0.00040129241 -20.708018 0 318048 -20.708018 -20.708018 -0.00021208687 -0.00016825951 -0.0002930794 -0.0001749217 -20.708018 0 Loop time of 1.29438 on 1 procs for 596 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7072961591 -20.7080182695 -20.7080182695 Force two-norm initial, final = 0.145698 4.93616e-07 Force max component initial, final = 0.136788 3.73243e-07 Final line search alpha, max atom move = 1 3.73243e-07 Iterations, force evaluations = 596 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0471 | 1.0471 | 1.0471 | 0.0 | 80.89 Neigh | 0.064944 | 0.064944 | 0.064944 | 0.0 | 5.02 Comm | 0.041207 | 0.041207 | 0.041207 | 0.0 | 3.18 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.02 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.07 Other | | 0.14 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54393 ave 54393 max 54393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54393 Ave neighs/atom = 468.905 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 : 318048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318048 -20.716161 -20.716161 -31.687711 18.077499 -19.845607 -93.295025 -20.716161 0 318100 -20.716698 -20.716698 -0.93247649 -0.97942121 -0.47232345 -1.3456848 -20.716698 0 318200 -20.716718 -20.716718 0.10574099 0.16649285 -0.017299243 0.16802936 -20.716718 0 318300 -20.716718 -20.716718 -0.020406152 -0.028869156 -0.016126722 -0.016222578 -20.716718 0 318397 -20.716718 -20.716718 4.973438e-05 0.00012378709 2.877313e-05 -3.3570851e-06 -20.716718 0 Loop time of 1.01103 on 1 procs for 349 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7161607088 -20.7167184584 -20.7167184584 Force two-norm initial, final = 0.128109 2.30624e-07 Force max component initial, final = 0.118803 1.57559e-07 Final line search alpha, max atom move = 1 1.57559e-07 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80797 | 0.80797 | 0.80797 | 0.0 | 79.92 Neigh | 0.046268 | 0.046268 | 0.046268 | 0.0 | 4.58 Comm | 0.043519 | 0.043519 | 0.043519 | 0.0 | 4.30 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.06 Other | | 0.1125 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54453 ave 54453 max 54453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54453 Ave neighs/atom = 469.422 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318397 -20.722259 -20.722259 -21.661724 17.810838 -18.999478 -63.796532 -20.722259 0 318400 -20.722289 -20.722289 7.4802224 -42.441063 27.158816 37.722914 -20.722289 0 318500 -20.722521 -20.722521 1.5538211 1.8802372 1.3157276 1.4654985 -20.722521 0 318600 -20.722522 -20.722522 0.1175699 -0.12710179 0.040898522 0.43891297 -20.722522 0 318700 -20.722523 -20.722523 -0.022430174 -0.36297118 0.21515797 0.08052268 -20.722523 0 318800 -20.722523 -20.722523 -0.0015523265 -0.015695692 -0.0098346996 0.020873412 -20.722523 0 318900 -20.722523 -20.722523 -0.0019353405 -0.0015694705 -0.0024082542 -0.0018282969 -20.722523 0 319000 -20.722523 -20.722523 -2.1904244e-07 -7.3195482e-07 2.2354111e-06 -2.1605836e-06 -20.722523 0 319100 -20.722523 -20.722523 1.1017855e-07 -1.5994239e-06 1.7308596e-07 1.7568736e-06 -20.722523 0 319200 -20.722523 -20.722523 1.3719783e-08 -5.9645608e-09 -5.602237e-08 1.0314628e-07 -20.722523 0 319278 -20.722523 -20.722523 5.4574599e-09 5.0698769e-09 5.3835707e-09 5.9189323e-09 -20.722523 0 Loop time of 2.23467 on 1 procs for 881 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7222585363 -20.7225228129 -20.7225228129 Force two-norm initial, final = 0.0907507 1.61866e-11 Force max component initial, final = 0.0812156 7.53544e-12 Final line search alpha, max atom move = 1 7.53544e-12 Iterations, force evaluations = 881 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7446 | 1.7446 | 1.7446 | 0.0 | 78.07 Neigh | 0.038081 | 0.038081 | 0.038081 | 0.0 | 1.70 Comm | 0.12205 | 0.12205 | 0.12205 | 0.0 | 5.46 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.02 Modify | 0.0013888 | 0.0013888 | 0.0013888 | 0.0 | 0.06 Other | | 0.3281 | | | 14.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54469 ave 54469 max 54469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54469 Ave neighs/atom = 469.56 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 : 319278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319278 -20.723735 -20.723735 -4.2904405 17.013276 -15.575986 -14.308612 -20.723735 0 319300 -20.723763 -20.723763 -0.75584914 -6.2927689 -2.2273964 6.2526179 -20.723763 0 319400 -20.723766 -20.723766 0.29397367 1.0070565 0.84119313 -0.96632864 -20.723766 0 319500 -20.723766 -20.723766 -0.076039093 0.066514735 -0.34223987 0.047607851 -20.723766 0 319600 -20.723767 -20.723767 0.032577559 -0.011134196 0.033706653 0.075160221 -20.723767 0 319700 -20.723767 -20.723767 -0.0037759357 -0.0020800008 -0.00036729818 -0.0088805082 -20.723767 0 319800 -20.723767 -20.723767 0.00034424821 0.00041765604 0.00048292927 0.00013215932 -20.723767 0 319835 -20.723767 -20.723767 1.7352409e-05 1.9187712e-05 2.191098e-05 1.0958536e-05 -20.723767 0 Loop time of 1.68187 on 1 procs for 557 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7237353056 -20.7237665683 -20.7237665683 Force two-norm initial, final = 0.0354382 5.20718e-08 Force max component initial, final = 0.0216544 2.78898e-08 Final line search alpha, max atom move = 1 2.78898e-08 Iterations, force evaluations = 557 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.434 | 1.434 | 1.434 | 0.0 | 85.26 Neigh | 0.018743 | 0.018743 | 0.018743 | 0.0 | 1.11 Comm | 0.064183 | 0.064183 | 0.064183 | 0.0 | 3.82 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.02 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.06 Other | | 0.1637 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54497 ave 54497 max 54497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54497 Ave neighs/atom = 469.802 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 : 319835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319835 -20.719503 -20.719503 16.498946 13.63062 -10.574341 46.440558 -20.719503 0 319900 -20.719642 -20.719642 -0.060729505 -0.19812601 -0.50855953 0.52449702 -20.719642 0 320000 -20.719645 -20.719645 -0.20099407 0.032150147 -0.2045656 -0.43056676 -20.719645 0 320100 -20.719645 -20.719645 -0.039046753 -0.027661967 -0.056005656 -0.033472637 -20.719645 0 320200 -20.719645 -20.719645 -0.0094189844 -0.017819967 -0.019697281 0.0092602949 -20.719645 0 320300 -20.719645 -20.719645 -5.8569524e-05 -0.00074433281 9.0295662e-05 0.00047832857 -20.719645 0 320365 -20.719645 -20.719645 0.00074289245 0.0013746934 0.00040537527 0.00044860864 -20.719645 0 Loop time of 1.02857 on 1 procs for 530 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7195028555 -20.7196449236 -20.7196449236 Force two-norm initial, final = 0.0656132 1.92448e-06 Force max component initial, final = 0.0591071 1.74983e-06 Final line search alpha, max atom move = 1 1.74983e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85914 | 0.85914 | 0.85914 | 0.0 | 83.53 Neigh | 0.017944 | 0.017944 | 0.017944 | 0.0 | 1.74 Comm | 0.038897 | 0.038897 | 0.038897 | 0.0 | 3.78 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.02 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.07 Other | | 0.1116 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54488 ave 54488 max 54488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54488 Ave neighs/atom = 469.724 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 : 320365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320365 -20.710119 -20.710119 37.212787 9.1992514 -4.2920767 106.73119 -20.710119 0 320400 -20.710706 -20.710706 0.58368413 -3.6407281 -5.692993 11.084773 -20.710706 0 320500 -20.710747 -20.710747 0.01269783 -0.13105414 0.11060146 0.058546166 -20.710747 0 320600 -20.710748 -20.710748 -0.041097199 -0.39952806 0.11776147 0.158475 -20.710748 0 320700 -20.710748 -20.710748 0.000112799 -0.0014783335 0.0024385135 -0.00062178299 -20.710748 0 320701 -20.710748 -20.710748 -4.6743242e-05 0.0059513101 -0.00050979454 -0.0055817453 -20.710748 0 Loop time of 0.708487 on 1 procs for 336 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.710118967 -20.7107477088 -20.7107477088 Force two-norm initial, final = 0.141928 1.08962e-05 Force max component initial, final = 0.13586 7.57823e-06 Final line search alpha, max atom move = 1 7.57823e-06 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55653 | 0.55653 | 0.55653 | 0.0 | 78.55 Neigh | 0.03189 | 0.03189 | 0.03189 | 0.0 | 4.50 Comm | 0.024994 | 0.024994 | 0.024994 | 0.0 | 3.53 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.03 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.07 Other | | 0.09438 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54477 ave 54477 max 54477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54477 Ave neighs/atom = 469.629 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 : 320701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320701 -20.69752 -20.69752 51.198976 2.8145354 0.80503578 149.97736 -20.69752 0 320800 -20.698687 -20.698687 -0.33527025 0.040111033 -0.66661922 -0.37930257 -20.698687 0 320900 -20.698692 -20.698692 -0.50184324 -1.2262609 0.30710534 -0.58637416 -20.698692 0 321000 -20.698695 -20.698695 -0.74404593 -0.93650221 -0.38101681 -0.91461876 -20.698695 0 321100 -20.6987 -20.6987 0.097477367 0.17090714 -0.02553352 0.14705848 -20.6987 0 321200 -20.6987 -20.6987 0.084862133 -0.082090623 0.12338476 0.21329226 -20.6987 0 321300 -20.6987 -20.6987 -0.00056821968 0.0038983361 -0.0009273125 -0.0046756826 -20.6987 0 321400 -20.6987 -20.6987 -0.00014163659 -0.0011288556 0.00017205074 0.00053189509 -20.6987 0 321474 -20.6987 -20.6987 -9.7538047e-09 -1.5401945e-08 2.8399892e-07 -2.9785839e-07 -20.6987 0 Loop time of 1.85742 on 1 procs for 773 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6975204244 -20.6987002257 -20.6987002257 Force two-norm initial, final = 0.198562 4.80347e-09 Force max component initial, final = 0.190966 1.15703e-09 Final line search alpha, max atom move = 0.5 5.78516e-10 Iterations, force evaluations = 773 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5097 | 1.5097 | 1.5097 | 0.0 | 81.28 Neigh | 0.049845 | 0.049845 | 0.049845 | 0.0 | 2.68 Comm | 0.11697 | 0.11697 | 0.11697 | 0.0 | 6.30 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.02 Modify | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 0.06 Other | | 0.1793 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54477 ave 54477 max 54477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54477 Ave neighs/atom = 469.629 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 : 321474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321474 -20.683797 -20.683797 58.510698 -2.4439814 4.2172989 173.75878 -20.683797 0 321500 -20.685166 -20.685166 0.49641173 -10.230377 10.424408 1.2952041 -20.685166 0 321600 -20.685306 -20.685306 -0.07781884 -0.042576652 -0.074089991 -0.11678988 -20.685306 0 321700 -20.685308 -20.685308 -0.095849266 -0.044110602 0.026738779 -0.27017598 -20.685308 0 321800 -20.685308 -20.685308 -0.15103953 -0.10854108 -0.25833885 -0.08623866 -20.685308 0 321900 -20.685308 -20.685308 -0.0017592842 0.0018115568 -0.0013088964 -0.0057805132 -20.685308 0 321941 -20.685308 -20.685308 -6.2902655e-05 -0.00016384653 -4.4256566e-06 -2.0435776e-05 -20.685308 0 Loop time of 1.20434 on 1 procs for 467 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6837969229 -20.6853077784 -20.6853077784 Force two-norm initial, final = 0.229881 1.01094e-06 Force max component initial, final = 0.22134 2.0884e-07 Final line search alpha, max atom move = 0.5 1.0442e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89346 | 0.89346 | 0.89346 | 0.0 | 74.19 Neigh | 0.10928 | 0.10928 | 0.10928 | 0.0 | 9.07 Comm | 0.078203 | 0.078203 | 0.078203 | 0.0 | 6.49 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.07 Other | | 0.1224 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54481 ave 54481 max 54481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54481 Ave neighs/atom = 469.664 Neighbor list builds = 35 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321941 -20.670418 -20.670418 59.006279 -6.3912394 5.8060214 177.60405 -20.670418 0 322000 -20.671925 -20.671925 4.5884465 3.7982347 -6.2075505 16.174655 -20.671925 0 322100 -20.671962 -20.671962 -0.28529209 0.98679945 -1.0919887 -0.75068701 -20.671962 0 322200 -20.671964 -20.671964 -0.067870312 0.062278901 -0.14246369 -0.12342615 -20.671964 0 322300 -20.671964 -20.671964 0.0031977718 -0.017715658 -0.03792907 0.065238044 -20.671964 0 322400 -20.671964 -20.671964 0.014949799 -0.0024308313 0.013818166 0.033462062 -20.671964 0 322500 -20.671964 -20.671964 -0.00022747145 -0.00020245763 -0.00025187499 -0.00022808173 -20.671964 0 322600 -20.671964 -20.671964 8.7477026e-05 0.00017713187 0.00018846605 -0.00010316684 -20.671964 0 322647 -20.671964 -20.671964 9.2472749e-09 2.9850204e-07 -1.8220131e-07 -8.8558912e-08 -20.671964 0 Loop time of 2.1703 on 1 procs for 706 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6704178096 -20.671963662 -20.671963662 Force two-norm initial, final = 0.235054 1.77407e-08 Force max component initial, final = 0.226347 4.05732e-09 Final line search alpha, max atom move = 0.5 2.02866e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8092 | 1.8092 | 1.8092 | 0.0 | 83.36 Neigh | 0.042443 | 0.042443 | 0.042443 | 0.0 | 1.96 Comm | 0.10051 | 0.10051 | 0.10051 | 0.0 | 4.63 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.02 Modify | 0.0012031 | 0.0012031 | 0.0012031 | 0.0 | 0.06 Other | | 0.2166 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54439 ave 54439 max 54439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54439 Ave neighs/atom = 469.302 Neighbor list builds = 37 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322647 -20.658171 -20.658171 55.57694 -8.9271621 6.1820154 169.47597 -20.658171 0 322700 -20.659515 -20.659515 -1.7055405 -7.0153717 0.48020009 1.4185501 -20.659515 0 322800 -20.659553 -20.659553 0.11269162 -0.29667757 0.58053036 0.054222073 -20.659553 0 322900 -20.659554 -20.659554 0.3560526 0.3580238 0.29753512 0.41259886 -20.659554 0 323000 -20.659554 -20.659554 -0.020168364 -0.021072522 0.090882297 -0.13031487 -20.659554 0 323100 -20.659554 -20.659554 0.0012143294 0.0015994092 0.00085042615 0.0011931529 -20.659554 0 323200 -20.659554 -20.659554 -0.00020992483 -0.00031723877 -0.00011320099 -0.00019933473 -20.659554 0 323300 -20.659554 -20.659554 2.2927561e-05 3.4003543e-05 1.0484154e-05 2.4294986e-05 -20.659554 0 323400 -20.659554 -20.659554 -1.423788e-07 3.0497121e-06 -1.5707011e-06 -1.9061474e-06 -20.659554 0 323500 -20.659554 -20.659554 4.9187233e-08 7.511713e-08 6.4288142e-08 8.1564281e-09 -20.659554 0 323505 -20.659554 -20.659554 7.9642969e-08 3.6486888e-07 -2.3031832e-07 1.0437834e-07 -20.659554 0 Loop time of 2.42209 on 1 procs for 858 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6581707051 -20.659554364 -20.659554364 Force two-norm initial, final = 0.224311 5.7793e-10 Force max component initial, final = 0.216097 4.65516e-10 Final line search alpha, max atom move = 1 4.65516e-10 Iterations, force evaluations = 858 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9137 | 1.9137 | 1.9137 | 0.0 | 79.01 Neigh | 0.055421 | 0.055421 | 0.055421 | 0.0 | 2.29 Comm | 0.14235 | 0.14235 | 0.14235 | 0.0 | 5.88 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.02 Modify | 0.033235 | 0.033235 | 0.033235 | 0.0 | 1.37 Other | | 0.277 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54390 ave 54390 max 54390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54390 Ave neighs/atom = 468.879 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 : 323505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323505 -20.647435 -20.647435 49.222191 -10.21977 5.938238 151.9481 -20.647435 0 323600 -20.648544 -20.648544 -0.2210736 -2.4490661 -0.37588771 2.161733 -20.648544 0 323700 -20.648554 -20.648554 -0.032504493 -0.18172462 -0.07617997 0.16039111 -20.648554 0 323800 -20.648554 -20.648554 0.14079883 -0.0062632635 0.17032894 0.25833083 -20.648554 0 323900 -20.648554 -20.648554 0.00099243259 0.030750972 -0.034250413 0.006476739 -20.648554 0 324000 -20.648554 -20.648554 4.8133091e-05 0.0013533032 -0.00181496 0.00060605607 -20.648554 0 324010 -20.648554 -20.648554 0.00032230133 -0.00099551909 8.8119871e-05 0.0018743032 -20.648554 0 Loop time of 1.31309 on 1 procs for 505 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6474348065 -20.6485542973 -20.6485542973 Force two-norm initial, final = 0.201274 2.71874e-06 Force max component initial, final = 0.193844 2.39104e-06 Final line search alpha, max atom move = 1 2.39104e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96747 | 0.96747 | 0.96747 | 0.0 | 73.68 Neigh | 0.11669 | 0.11669 | 0.11669 | 0.0 | 8.89 Comm | 0.096253 | 0.096253 | 0.096253 | 0.0 | 7.33 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.06 Other | | 0.1317 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54294 ave 54294 max 54294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54294 Ave neighs/atom = 468.052 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 : 324010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324010 -20.638335 -20.638335 41.97805 -10.652617 5.2412309 131.34554 -20.638335 0 324100 -20.639168 -20.639168 -1.4909927 -8.2089278 -2.2637144 5.9996641 -20.639168 0 324200 -20.639172 -20.639172 -0.069255589 0.063877627 -0.21916571 -0.052478683 -20.639172 0 324300 -20.639172 -20.639172 -0.00042951538 -0.00059706215 -0.0016339474 0.00094246344 -20.639172 0 324368 -20.639172 -20.639172 4.002263e-06 -0.00013078465 0.0001442983 -1.5068618e-06 -20.639172 0 Loop time of 0.993971 on 1 procs for 358 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6383348452 -20.6391715826 -20.6391715826 Force two-norm initial, final = 0.174086 4.50649e-07 Force max component initial, final = 0.167637 1.84234e-07 Final line search alpha, max atom move = 0.5 9.21172e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76983 | 0.76983 | 0.76983 | 0.0 | 77.45 Neigh | 0.074636 | 0.074636 | 0.074636 | 0.0 | 7.51 Comm | 0.045786 | 0.045786 | 0.045786 | 0.0 | 4.61 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.06 Other | | 0.1029 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54262 ave 54262 max 54262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54262 Ave neighs/atom = 467.776 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 : 324368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324368 -20.630865 -20.630865 34.491743 -9.5155404 4.5715041 108.41927 -20.630865 0 324400 -20.631402 -20.631402 -0.38584244 -1.4324449 -0.1066212 0.38153875 -20.631402 0 324500 -20.631444 -20.631444 0.063515605 0.039715743 0.030711179 0.12011989 -20.631444 0 324600 -20.631445 -20.631445 0.040528992 0.043599319 -0.0039622501 0.081949908 -20.631445 0 324700 -20.631445 -20.631445 -0.00091285443 -0.00040490385 -0.0004387192 -0.0018949402 -20.631445 0 324800 -20.631445 -20.631445 -5.9552519e-06 -1.8981158e-05 1.5735414e-06 -4.5813921e-07 -20.631445 0 324900 -20.631445 -20.631445 -4.5986622e-09 4.0039652e-07 -6.9776071e-07 2.8356821e-07 -20.631445 0 325000 -20.631445 -20.631445 5.9926345e-10 3.0275966e-10 6.9098624e-10 8.0404446e-10 -20.631445 0 325004 -20.631445 -20.631445 -7.5635194e-11 -1.5784446e-10 6.4634202e-10 -7.1540314e-10 -20.631445 0 Loop time of 1.67299 on 1 procs for 636 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6308648277 -20.6314446052 -20.6314446052 Force two-norm initial, final = 0.14379 2.10586e-12 Force max component initial, final = 0.138432 9.13436e-13 Final line search alpha, max atom move = 1 9.13436e-13 Iterations, force evaluations = 636 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3078 | 1.3078 | 1.3078 | 0.0 | 78.17 Neigh | 0.092135 | 0.092135 | 0.092135 | 0.0 | 5.51 Comm | 0.064037 | 0.064037 | 0.064037 | 0.0 | 3.83 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.02 Modify | 0.016723 | 0.016723 | 0.016723 | 0.0 | 1.00 Other | | 0.1919 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54222 ave 54222 max 54222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54222 Ave neighs/atom = 467.431 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325004 -20.624993 -20.624993 26.972239 -8.2920302 3.7692654 85.439483 -20.624993 0 325100 -20.625357 -20.625357 -1.3951463 -2.4680007 1.0968946 -2.8143327 -20.625357 0 325200 -20.625358 -20.625358 -0.052918487 -0.19948861 0.031845908 0.0088872393 -20.625358 0 325300 -20.625358 -20.625358 -0.0083506434 0.012889705 0.001807334 -0.03974897 -20.625358 0 325400 -20.625358 -20.625358 -0.016718601 -0.0048006683 -0.00055732146 -0.044797814 -20.625358 0 325500 -20.625358 -20.625358 -0.011671292 -0.0061967429 -0.011233799 -0.017583333 -20.625358 0 325600 -20.625358 -20.625358 -0.0026735659 -0.0021444726 -0.004107226 -0.0017689992 -20.625358 0 325700 -20.625358 -20.625358 -0.00092161504 -0.0015811834 -0.0028769747 0.001693313 -20.625358 0 325710 -20.625358 -20.625358 -6.8359409e-07 1.5958386e-06 -4.9991107e-06 1.3524898e-06 -20.625358 0 Loop time of 1.91339 on 1 procs for 706 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6249931647 -20.6253582743 -20.6253582743 Force two-norm initial, final = 0.113408 5.70735e-07 Force max component initial, final = 0.109128 1.30919e-07 Final line search alpha, max atom move = 0.5 6.54595e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.578 | 1.578 | 1.578 | 0.0 | 82.47 Neigh | 0.027243 | 0.027243 | 0.027243 | 0.0 | 1.42 Comm | 0.069721 | 0.069721 | 0.069721 | 0.0 | 3.64 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.02 Modify | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.06 Other | | 0.2369 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54238 ave 54238 max 54238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54238 Ave neighs/atom = 467.569 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 : 325710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325710 -20.620672 -20.620672 19.852148 -6.3186399 2.7919662 63.083119 -20.620672 0 325800 -20.620874 -20.620874 -0.32162986 -0.078910716 -0.82608881 -0.059890047 -20.620874 0 325900 -20.620874 -20.620874 -0.0012705517 0.035045619 -0.029458238 -0.0093990368 -20.620874 0 326000 -20.620874 -20.620874 0.004872315 -0.019543003 0.030886536 0.0032734114 -20.620874 0 326100 -20.620874 -20.620874 0.0023973493 -0.0044606145 0.019674893 -0.0080222309 -20.620874 0 326200 -20.620874 -20.620874 -0.00018408877 -0.00055058625 0.0038774709 -0.003879151 -20.620874 0 326300 -20.620874 -20.620874 -1.8891557e-05 -2.2104951e-05 -3.2979954e-06 -3.1271723e-05 -20.620874 0 326400 -20.620874 -20.620874 -1.106797e-05 -1.7790073e-05 -5.6869501e-06 -9.7268877e-06 -20.620874 0 326500 -20.620874 -20.620874 7.5939703e-08 5.9025368e-08 -9.1950478e-08 2.6074422e-07 -20.620874 0 326600 -20.620874 -20.620874 -1.665537e-08 -3.5254919e-08 -1.7416219e-08 2.7050296e-09 -20.620874 0 326626 -20.620874 -20.620874 -9.5680284e-09 -1.4278123e-08 -1.4611262e-08 1.8529977e-10 -20.620874 0 Loop time of 1.76701 on 1 procs for 916 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6206721666 -20.6208741534 -20.6208741534 Force two-norm initial, final = 0.0837411 2.90671e-11 Force max component initial, final = 0.080595 1.86708e-11 Final line search alpha, max atom move = 1 1.86708e-11 Iterations, force evaluations = 916 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4768 | 1.4768 | 1.4768 | 0.0 | 83.58 Neigh | 0.056638 | 0.056638 | 0.056638 | 0.0 | 3.21 Comm | 0.058616 | 0.058616 | 0.058616 | 0.0 | 3.32 Output | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.03 Modify | 0.0012493 | 0.0012493 | 0.0012493 | 0.0 | 0.07 Other | | 0.1733 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54225 ave 54225 max 54225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54225 Ave neighs/atom = 467.457 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 : 326626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326626 -20.617864 -20.617864 12.846017 -4.374187 1.6973959 41.214841 -20.617864 0 326700 -20.61795 -20.61795 0.14749563 -0.18553366 0.096875233 0.53114531 -20.61795 0 326800 -20.617951 -20.617951 -0.25490298 -0.61340159 0.085947533 -0.23725489 -20.617951 0 326900 -20.617951 -20.617951 0.012728909 0.10107496 0.02917433 -0.092062565 -20.617951 0 327000 -20.617951 -20.617951 0.0016289247 0.017069797 -0.0020707758 -0.010112247 -20.617951 0 327100 -20.617951 -20.617951 0.00048912992 -0.0059345899 0.0059270857 0.001474894 -20.617951 0 327200 -20.617951 -20.617951 -0.0026032588 -0.0010127748 -0.0040697276 -0.0027272742 -20.617951 0 327300 -20.617951 -20.617951 0.0001889939 -0.00057995983 0.0014512568 -0.0003043153 -20.617951 0 327340 -20.617951 -20.617951 -0.00017402741 0.00094082706 -0.0015089055 4.5996178e-05 -20.617951 0 Loop time of 2.27718 on 1 procs for 714 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6178637664 -20.6179513178 -20.6179513178 Force two-norm initial, final = 0.0547287 2.29615e-06 Force max component initial, final = 0.052667 1.92842e-06 Final line search alpha, max atom move = 1 1.92842e-06 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7512 | 1.7512 | 1.7512 | 0.0 | 76.90 Neigh | 0.014499 | 0.014499 | 0.014499 | 0.0 | 0.64 Comm | 0.11549 | 0.11549 | 0.11549 | 0.0 | 5.07 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.02 Modify | 0.0011916 | 0.0011916 | 0.0011916 | 0.0 | 0.05 Other | | 0.3945 | | | 17.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54241 ave 54241 max 54241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54241 Ave neighs/atom = 467.595 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327340 -20.616533 -20.616533 6.0914912 -1.7543236 0.76064845 19.268149 -20.616533 0 327400 -20.616553 -20.616553 0.44200077 0.33638516 0.78303079 0.20658636 -20.616553 0 327500 -20.616553 -20.616553 0.28063905 0.2162078 0.22073368 0.40497568 -20.616553 0 327600 -20.616554 -20.616554 0.16948436 0.19618717 0.033352558 0.27891336 -20.616554 0 327700 -20.616554 -20.616554 -0.60978095 -0.40239758 -0.5513419 -0.87560338 -20.616554 0 327800 -20.616554 -20.616554 -0.00013895718 -8.912424e-05 -0.0011437974 0.00081605012 -20.616554 0 327900 -20.616554 -20.616554 -0.00028548081 -0.00034169791 0.00028714587 -0.00080189041 -20.616554 0 328000 -20.616554 -20.616554 0.00020291219 0.00017272698 0.0002537081 0.0001823015 -20.616554 0 328100 -20.616554 -20.616554 -0.0001076344 9.9702814e-05 -0.0003827063 -3.9899722e-05 -20.616554 0 328200 -20.616554 -20.616554 -1.5921395e-06 1.4817579e-06 -3.0823486e-06 -3.1758278e-06 -20.616554 0 328300 -20.616554 -20.616554 -2.3559795e-07 9.4534402e-07 1.5354518e-06 -3.1875897e-06 -20.616554 0 328345 -20.616554 -20.616554 6.6158767e-08 3.7245989e-08 1.9483836e-07 -3.360805e-08 -20.616554 0 Loop time of 2.06694 on 1 procs for 1005 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6165325112 -20.6165539364 -20.6165539364 Force two-norm initial, final = 0.0256326 5.83927e-10 Force max component initial, final = 0.0246254 2.49026e-10 Final line search alpha, max atom move = 1 2.49026e-10 Iterations, force evaluations = 1005 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6881 | 1.6881 | 1.6881 | 0.0 | 81.67 Neigh | 0.004693 | 0.004693 | 0.004693 | 0.0 | 0.23 Comm | 0.10325 | 0.10325 | 0.10325 | 0.0 | 5.00 Output | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.02 Modify | 0.0016026 | 0.0016026 | 0.0016026 | 0.0 | 0.08 Other | | 0.2688 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54242 ave 54242 max 54242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54242 Ave neighs/atom = 467.603 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 : 328345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328345 -20.616666 -20.616666 -0.12650042 0.59780868 0.076459498 -1.0537694 -20.616666 0 328400 -20.616668 -20.616668 0.1429868 0.10809942 0.24133621 0.079524757 -20.616668 0 328500 -20.616668 -20.616668 0.13479145 0.087656441 0.23876686 0.077951056 -20.616668 0 328600 -20.616668 -20.616668 0.013942741 -0.0047173437 0.058289972 -0.011744404 -20.616668 0 328700 -20.616668 -20.616668 -0.00036404426 -0.00095570371 0.00093821239 -0.0010746414 -20.616668 0 328800 -20.616668 -20.616668 -0.00035332867 0.0021131735 -0.0015200519 -0.0016531076 -20.616668 0 328843 -20.616668 -20.616668 -0.00036913099 -0.00022740928 -0.00054193569 -0.00033804799 -20.616668 0 Loop time of 0.898951 on 1 procs for 498 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.616665849 -20.6166677583 -20.6166677583 Force two-norm initial, final = 0.00249703 8.74929e-07 Force max component initial, final = 0.00134685 6.92659e-07 Final line search alpha, max atom move = 1 6.92659e-07 Iterations, force evaluations = 498 995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74883 | 0.74883 | 0.74883 | 0.0 | 83.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034791 | 0.034791 | 0.034791 | 0.0 | 3.87 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.08 Other | | 0.1144 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54251 ave 54251 max 54251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54251 Ave neighs/atom = 467.681 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 : 328843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328843 -20.618265 -20.618265 -6.8316456 2.2122888 -0.80956511 -21.89766 -20.618265 0 328900 -20.61829 -20.61829 -0.95391903 -2.0260239 -1.5924319 0.75669867 -20.61829 0 329000 -20.618292 -20.618292 -0.22574118 -0.93837724 0.14425863 0.11689508 -20.618292 0 329100 -20.618292 -20.618292 0.1354319 0.0078637975 0.27865246 0.11977943 -20.618292 0 329200 -20.618292 -20.618292 -0.011992621 0.01125016 0.026210133 -0.073438155 -20.618292 0 329300 -20.618292 -20.618292 6.9965485e-06 0.0014370947 -0.0015593497 0.00014324467 -20.618292 0 329400 -20.618292 -20.618292 7.0375294e-05 0.00025969364 7.670216e-05 -0.00012526991 -20.618292 0 329452 -20.618292 -20.618292 4.4462916e-05 9.15037e-05 1.7789098e-05 2.4095949e-05 -20.618292 0 Loop time of 1.64056 on 1 procs for 609 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.618265152 -20.6182923424 -20.6182923424 Force two-norm initial, final = 0.0290926 2.59677e-07 Force max component initial, final = 0.0279878 1.16943e-07 Final line search alpha, max atom move = 1 1.16943e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3554 | 1.3554 | 1.3554 | 0.0 | 82.62 Neigh | 0.0054188 | 0.0054188 | 0.0054188 | 0.0 | 0.33 Comm | 0.082403 | 0.082403 | 0.082403 | 0.0 | 5.02 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.02 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.06 Other | | 0.1961 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54221 ave 54221 max 54221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54221 Ave neighs/atom = 467.422 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 : 329452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329452 -20.621346 -20.621346 -12.748351 4.6846846 -1.4677614 -41.461977 -20.621346 0 329500 -20.621439 -20.621439 -0.28966557 -0.34891956 -0.072012315 -0.44806484 -20.621439 0 329600 -20.621441 -20.621441 -0.69615394 -0.81046747 -0.56804082 -0.70995355 -20.621441 0 329700 -20.621442 -20.621442 -0.2875981 -0.26835913 0.060332177 -0.65476734 -20.621442 0 329800 -20.621442 -20.621442 -0.12687194 -0.084294133 -0.0085321232 -0.28778955 -20.621442 0 329900 -20.621442 -20.621442 -0.0035414223 -0.0095139713 0.00071844961 -0.0018287452 -20.621442 0 330000 -20.621442 -20.621442 -0.0007028205 -0.0016100577 -0.00072501124 0.00022660743 -20.621442 0 330100 -20.621442 -20.621442 -5.1592251e-05 -8.4802605e-06 -0.00013428193 -1.2014559e-05 -20.621442 0 330200 -20.621442 -20.621442 -1.0157864e-05 -1.2527841e-05 -5.2430987e-06 -1.2702652e-05 -20.621442 0 330300 -20.621442 -20.621442 2.1497616e-08 -2.7536572e-09 -4.069361e-08 1.0794011e-07 -20.621442 0 330400 -20.621442 -20.621442 2.0882908e-10 -4.3538611e-11 -7.7787549e-11 7.4781339e-10 -20.621442 0 330445 -20.621442 -20.621442 3.5180805e-10 9.5290575e-11 2.206599e-10 7.3947368e-10 -20.621442 0 Loop time of 3.09477 on 1 procs for 993 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6213463565 -20.6214424975 -20.6214424975 Force two-norm initial, final = 0.0550976 1.1804e-12 Force max component initial, final = 0.0529894 9.45066e-13 Final line search alpha, max atom move = 1 9.45066e-13 Iterations, force evaluations = 993 1985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6643 | 2.6643 | 2.6643 | 0.0 | 86.09 Neigh | 0.010493 | 0.010493 | 0.010493 | 0.0 | 0.34 Comm | 0.10985 | 0.10985 | 0.10985 | 0.0 | 3.55 Output | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.02 Modify | 0.0015562 | 0.0015562 | 0.0015562 | 0.0 | 0.05 Other | | 0.3081 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54217 ave 54217 max 54217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54217 Ave neighs/atom = 467.388 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 : 330445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330445 -20.625943 -20.625943 -19.224157 5.6576776 -2.4146894 -60.915459 -20.625943 0 330500 -20.626148 -20.626148 -2.8499073 -1.9597779 -5.2059495 -1.3839944 -20.626148 0 330600 -20.626152 -20.626152 0.56962165 1.2104896 -0.024589284 0.5229646 -20.626152 0 330700 -20.626152 -20.626152 -0.33718478 0.22224806 -0.92657472 -0.30722766 -20.626152 0 330800 -20.626152 -20.626152 0.022140491 0.025907458 0.015555623 0.024958392 -20.626152 0 330900 -20.626152 -20.626152 -0.0018159666 0.001155859 -0.0055013051 -0.0011024537 -20.626152 0 331000 -20.626152 -20.626152 6.4874281e-05 -0.00014234903 -4.6402218e-06 0.00034161209 -20.626152 0 331100 -20.626152 -20.626152 -1.2394148e-06 -3.5518018e-06 2.6064103e-06 -2.7728529e-06 -20.626152 0 331120 -20.626152 -20.626152 -8.9626688e-07 7.0107966e-06 3.7184825e-07 -1.0071446e-05 -20.626152 0 Loop time of 2.31705 on 1 procs for 675 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6259427709 -20.6261520288 -20.6261520288 Force two-norm initial, final = 0.0807816 1.76884e-08 Force max component initial, final = 0.0778402 1.28697e-08 Final line search alpha, max atom move = 1 1.28697e-08 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8676 | 1.8676 | 1.8676 | 0.0 | 80.60 Neigh | 0.040204 | 0.040204 | 0.040204 | 0.0 | 1.74 Comm | 0.079359 | 0.079359 | 0.079359 | 0.0 | 3.42 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.02 Modify | 0.001199 | 0.001199 | 0.001199 | 0.0 | 0.05 Other | | 0.3283 | | | 14.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54235 ave 54235 max 54235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54235 Ave neighs/atom = 467.543 Neighbor list builds = 21 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 : 331120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331120 -20.632098 -20.632098 -25.34595 6.9117164 -3.2432897 -79.706277 -20.632098 0 331200 -20.632458 -20.632458 0.62333798 1.1375974 1.2152914 -0.48287483 -20.632458 0 331300 -20.632463 -20.632463 0.14964001 0.14126364 0.28698802 0.02066837 -20.632463 0 331400 -20.632463 -20.632463 -0.03447651 0.20074727 -0.30900087 0.0048240727 -20.632463 0 331500 -20.632463 -20.632463 0.058985134 0.03428171 0.043735946 0.098937745 -20.632463 0 331600 -20.632463 -20.632463 -3.0581764e-05 -0.00016660956 -0.00040969317 0.00048455744 -20.632463 0 331700 -20.632463 -20.632463 -6.1927494e-05 5.5998189e-05 -8.3561533e-05 -0.00015821914 -20.632463 0 331800 -20.632463 -20.632463 4.2169314e-05 4.5863806e-05 -1.7935615e-05 9.8579751e-05 -20.632463 0 331814 -20.632463 -20.632463 5.1832189e-06 3.5423606e-07 -1.2727166e-06 1.6468137e-05 -20.632463 0 Loop time of 1.68616 on 1 procs for 694 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6320984635 -20.6324630367 -20.6324630367 Force two-norm initial, final = 0.105652 2.17274e-08 Force max component initial, final = 0.10183 2.10391e-08 Final line search alpha, max atom move = 1 2.10391e-08 Iterations, force evaluations = 694 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2951 | 1.2951 | 1.2951 | 0.0 | 76.81 Neigh | 0.031303 | 0.031303 | 0.031303 | 0.0 | 1.86 Comm | 0.051081 | 0.051081 | 0.051081 | 0.0 | 3.03 Output | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.02 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.07 Other | | 0.3071 | | | 18.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54265 ave 54265 max 54265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54265 Ave neighs/atom = 467.802 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 : 331814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331814 -20.639855 -20.639855 -31.467221 7.9288655 -4.3112476 -98.019281 -20.639855 0 331900 -20.640413 -20.640413 -0.31540872 -0.96131796 -0.66386416 0.67895596 -20.640413 0 332000 -20.640415 -20.640415 0.42360507 0.27925963 0.77131233 0.22024325 -20.640415 0 332100 -20.640415 -20.640415 -0.28932246 -0.38582154 -0.0021093863 -0.48003646 -20.640415 0 332200 -20.640416 -20.640416 0.00049691942 0.0048522111 -0.0015637756 -0.0017976772 -20.640416 0 332300 -20.640416 -20.640416 0.0070432687 0.017640291 0.0051156077 -0.0016260923 -20.640416 0 332400 -20.640416 -20.640416 0.0022840675 -0.011852492 0.0010132601 0.017691434 -20.640416 0 332500 -20.640416 -20.640416 -0.0050665639 -0.0024569747 -0.0029937045 -0.0097490124 -20.640416 0 332600 -20.640416 -20.640416 -1.1035191e-05 0.00046911837 -0.00083542007 0.00033319613 -20.640416 0 332681 -20.640416 -20.640416 -2.3456395e-06 4.7082175e-05 -1.7391617e-05 -3.6727476e-05 -20.640416 0 Loop time of 1.82673 on 1 procs for 867 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6398551496 -20.6404155974 -20.6404155974 Force two-norm initial, final = 0.129878 9.01462e-08 Force max component initial, final = 0.12519 6.01098e-08 Final line search alpha, max atom move = 1 6.01098e-08 Iterations, force evaluations = 867 1731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4533 | 1.4533 | 1.4533 | 0.0 | 79.56 Neigh | 0.041271 | 0.041271 | 0.041271 | 0.0 | 2.26 Comm | 0.087915 | 0.087915 | 0.087915 | 0.0 | 4.81 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.02 Modify | 0.013576 | 0.013576 | 0.013576 | 0.0 | 0.74 Other | | 0.2302 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54282 ave 54282 max 54282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54282 Ave neighs/atom = 467.948 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 : 332681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332681 -20.649238 -20.649238 -36.952979 8.3638351 -4.7747068 -114.44807 -20.649238 0 332700 -20.649921 -20.649921 5.3541929 3.5892677 8.4159811 4.0573299 -20.649921 0 332800 -20.650024 -20.650024 0.09519444 -0.11014408 0.41039856 -0.014671153 -20.650024 0 332900 -20.650024 -20.650024 -0.19034098 0.15180447 -0.27617587 -0.44665154 -20.650024 0 333000 -20.650024 -20.650024 -0.04374256 -0.061728029 -0.027121734 -0.042377917 -20.650024 0 333100 -20.650024 -20.650024 0.00020785459 -0.00061200739 -0.0031692568 0.0044048279 -20.650024 0 333136 -20.650024 -20.650024 5.1711699e-08 4.3992618e-06 -1.0359347e-05 6.1152201e-06 -20.650024 0 Loop time of 1.08739 on 1 procs for 455 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6492380208 -20.6500244918 -20.6500244918 Force two-norm initial, final = 0.15161 8.5358e-08 Force max component initial, final = 0.146122 1.73291e-08 Final line search alpha, max atom move = 0.5 8.66454e-09 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84935 | 0.84935 | 0.84935 | 0.0 | 78.11 Neigh | 0.079598 | 0.079598 | 0.079598 | 0.0 | 7.32 Comm | 0.036223 | 0.036223 | 0.036223 | 0.0 | 3.33 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.07 Other | | 0.1213 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54361 ave 54361 max 54361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54361 Ave neighs/atom = 468.629 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333136 -20.660203 -20.660203 -42.533487 7.8012586 -5.3402089 -130.06151 -20.660203 0 333200 -20.661199 -20.661199 -14.825632 -12.806741 -26.689152 -4.9810023 -20.661199 0 333300 -20.661229 -20.661229 -0.15642552 -0.35395334 -0.030694852 -0.08462836 -20.661229 0 333400 -20.661229 -20.661229 -0.050564648 -0.027947728 -0.025106642 -0.098639573 -20.661229 0 333500 -20.661229 -20.661229 -0.0069704077 -0.010390683 -0.0063660036 -0.0041545359 -20.661229 0 333600 -20.661229 -20.661229 -0.00014307337 -0.00042792866 -0.0065435244 0.0065422329 -20.661229 0 333700 -20.661229 -20.661229 0.0014557714 0.001623959 -0.0010468527 0.0037902079 -20.661229 0 333800 -20.661229 -20.661229 0.0047452119 0.0039828385 0.0080093615 0.0022434356 -20.661229 0 333900 -20.661229 -20.661229 -1.4166858e-06 4.6900371e-05 0.00044863245 -0.00049978288 -20.661229 0 334000 -20.661229 -20.661229 0.00015960465 4.1821999e-06 0.00039724917 7.7382589e-05 -20.661229 0 334100 -20.661229 -20.661229 3.3360052e-05 1.1317187e-05 5.8094157e-05 3.0668813e-05 -20.661229 0 334199 -20.661229 -20.661229 1.5848947e-08 8.4989272e-09 2.3939625e-08 1.5108288e-08 -20.661229 0 Loop time of 2.62341 on 1 procs for 1063 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6602025658 -20.6612291822 -20.6612291822 Force two-norm initial, final = 0.172126 8.95114e-11 Force max component initial, final = 0.165988 3.05398e-11 Final line search alpha, max atom move = 0.5 1.52699e-11 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1709 | 2.1709 | 2.1709 | 0.0 | 82.75 Neigh | 0.069794 | 0.069794 | 0.069794 | 0.0 | 2.66 Comm | 0.11082 | 0.11082 | 0.11082 | 0.0 | 4.22 Output | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.03 Modify | 0.0017147 | 0.0017147 | 0.0017147 | 0.0 | 0.07 Other | | 0.2695 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54381 ave 54381 max 54381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54381 Ave neighs/atom = 468.802 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 : 334199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334199 -20.67255 -20.67255 -46.113242 7.1377004 -5.0800407 -140.39739 -20.67255 0 334200 -20.672603 -20.672603 21.296432 33.240862 28.562746 2.0856863 -20.672603 0 334300 -20.67378 -20.67378 -1.7822882 -7.0407705 5.1955396 -3.5016337 -20.67378 0 334400 -20.673785 -20.673785 0.042492201 0.43382502 -0.22951719 -0.076831229 -20.673785 0 334500 -20.673786 -20.673786 -0.0059933019 0.0010956378 0.0013449173 -0.020420461 -20.673786 0 334600 -20.673786 -20.673786 -0.00038913883 -0.00072095855 0.0013015227 -0.0017479806 -20.673786 0 334699 -20.673786 -20.673786 1.1286959e-05 -2.4466382e-06 5.3981979e-05 -1.7674463e-05 -20.673786 0 Loop time of 1.38784 on 1 procs for 500 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6725499353 -20.673785569 -20.673785569 Force two-norm initial, final = 0.185822 7.28578e-08 Force max component initial, final = 0.179096 6.88312e-08 Final line search alpha, max atom move = 1 6.88312e-08 Iterations, force evaluations = 500 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1023 | 1.1023 | 1.1023 | 0.0 | 79.43 Neigh | 0.088058 | 0.088058 | 0.088058 | 0.0 | 6.34 Comm | 0.065656 | 0.065656 | 0.065656 | 0.0 | 4.73 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.02 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.06 Other | | 0.1307 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54413 ave 54413 max 54413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54413 Ave neighs/atom = 469.078 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 : 334699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334699 -20.685822 -20.685822 -48.371365 4.9103976 -4.3752827 -145.64921 -20.685822 0 334700 -20.685879 -20.685879 22.204216 34.197722 30.414801 2.0001259 -20.685879 0 334800 -20.687169 -20.687169 -0.25295848 -3.6268999 1.3783965 1.489628 -20.687169 0 334900 -20.687175 -20.687175 0.30681749 0.87017935 -0.13677409 0.1870472 -20.687175 0 335000 -20.687175 -20.687175 -0.06231975 0.039952995 -0.18810917 -0.038803076 -20.687175 0 335100 -20.687175 -20.687175 0.0024647027 0.00048979555 0.0047503398 0.0021539729 -20.687175 0 335200 -20.687175 -20.687175 -0.0020563078 -0.00084420259 -0.0033226918 -0.0020020288 -20.687175 0 335300 -20.687175 -20.687175 0.00076096609 0.00033996889 0.0010841479 0.00085878147 -20.687175 0 335369 -20.687175 -20.687175 -0.00036245044 -0.0014017706 -0.00063566099 0.00095008022 -20.687175 0 Loop time of 1.12808 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6858215984 -20.6871752648 -20.6871752648 Force two-norm initial, final = 0.192683 2.32811e-06 Force max component initial, final = 0.185703 1.78615e-06 Final line search alpha, max atom move = 1 1.78615e-06 Iterations, force evaluations = 670 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89731 | 0.89731 | 0.89731 | 0.0 | 79.54 Neigh | 0.057126 | 0.057126 | 0.057126 | 0.0 | 5.06 Comm | 0.048478 | 0.048478 | 0.048478 | 0.0 | 4.30 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.04 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.09 Other | | 0.1238 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54469 ave 54469 max 54469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54469 Ave neighs/atom = 469.56 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 : 335369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335369 -20.69915 -20.69915 -47.305362 1.7121235 -2.4935886 -141.13462 -20.69915 0 335400 -20.700322 -20.700322 -5.8979689 -9.1668354 -7.828863 -0.6982083 -20.700322 0 335500 -20.700437 -20.700437 -1.2841528 -0.49510304 -1.455864 -1.9014915 -20.700437 0 335600 -20.700443 -20.700443 -0.0011877676 0.26860204 0.11254781 -0.38471315 -20.700443 0 335700 -20.700443 -20.700443 0.15777598 -0.016865471 0.085038551 0.40515486 -20.700443 0 335800 -20.700443 -20.700443 -1.2789691e-05 -0.0002468971 0.00073976756 -0.00053123954 -20.700443 0 335900 -20.700443 -20.700443 0.00045666995 0.0032861674 -0.001318593 -0.00059756461 -20.700443 0 336000 -20.700443 -20.700443 0.0010537532 0.0003721134 0.0013661099 0.0014230362 -20.700443 0 336075 -20.700443 -20.700443 -1.2981166e-06 -2.2869935e-06 -9.9631402e-07 -6.1104213e-07 -20.700443 0 Loop time of 1.44176 on 1 procs for 706 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6991502395 -20.700443484 -20.700443484 Force two-norm initial, final = 0.186679 1.48365e-07 Force max component initial, final = 0.179856 3.25207e-08 Final line search alpha, max atom move = 0.5 1.62603e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1768 | 1.1768 | 1.1768 | 0.0 | 81.62 Neigh | 0.053816 | 0.053816 | 0.053816 | 0.0 | 3.73 Comm | 0.0725 | 0.0725 | 0.0725 | 0.0 | 5.03 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.03 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.07 Other | | 0.1372 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54489 ave 54489 max 54489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54489 Ave neighs/atom = 469.733 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 : 336075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336075 -20.711138 -20.711138 -41.902037 -3.026103 0.29658501 -122.97659 -20.711138 0 336100 -20.712022 -20.712022 11.918403 31.71414 -4.6886913 8.7297614 -20.712022 0 336200 -20.712122 -20.712122 -0.67197618 -1.5250673 -0.74477982 0.25391855 -20.712122 0 336300 -20.712123 -20.712123 -0.19426586 -0.53949993 0.039229172 -0.082526823 -20.712123 0 336400 -20.712124 -20.712124 0.054840317 -0.059833717 0.084222343 0.14013233 -20.712124 0 336500 -20.712124 -20.712124 -0.0056461965 -0.0092137935 -0.018679124 0.010954328 -20.712124 0 336600 -20.712124 -20.712124 -0.00099588928 -0.0018873561 -0.00090110326 -0.00019920844 -20.712124 0 336700 -20.712124 -20.712124 -1.1416242e-05 -1.2266438e-05 -3.542525e-06 -1.8439762e-05 -20.712124 0 336725 -20.712124 -20.712124 -7.2318024e-06 -8.3465474e-06 -7.3627173e-07 -1.2612588e-05 -20.712124 0 Loop time of 1.28067 on 1 procs for 650 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 = -20.7111375034 -20.7121235584 -20.7121235584 Force two-norm initial, final = 0.162771 2.10855e-08 Force max component initial, final = 0.156641 1.60666e-08 Final line search alpha, max atom move = 1 1.60666e-08 Iterations, force evaluations = 650 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.014 | 1.014 | 1.014 | 0.0 | 79.18 Neigh | 0.044387 | 0.044387 | 0.044387 | 0.0 | 3.47 Comm | 0.054477 | 0.054477 | 0.054477 | 0.0 | 4.25 Output | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.05 Modify | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 0.08 Other | | 0.1661 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54513 ave 54513 max 54513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54513 Ave neighs/atom = 469.94 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 : 336725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336725 -20.71989 -20.71989 -30.449892 -8.3035569 4.8208124 -87.866932 -20.71989 0 336800 -20.720382 -20.720382 -1.4910502 -1.03928 -2.6953653 -0.73850537 -20.720382 0 336900 -20.72039 -20.72039 0.63382932 0.34516827 0.072793572 1.4835261 -20.72039 0 337000 -20.720391 -20.720391 0.054431619 0.38171122 0.15491211 -0.37332848 -20.720391 0 337100 -20.720392 -20.720392 0.075123202 0.18012238 0.018950253 0.026296971 -20.720392 0 337200 -20.720392 -20.720392 0.021021667 0.041319518 -0.0071132364 0.02885872 -20.720392 0 337300 -20.720392 -20.720392 -0.00014036872 0.00041972673 -0.00078089749 -5.9935381e-05 -20.720392 0 337400 -20.720392 -20.720392 -1.3773103e-07 6.9733209e-06 -4.2913087e-06 -3.0952053e-06 -20.720392 0 337431 -20.720392 -20.720392 9.4412919e-09 8.4915091e-07 -5.6117571e-07 -2.5965132e-07 -20.720392 0 Loop time of 1.33577 on 1 procs for 706 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7198899414 -20.7203918285 -20.7203918285 Force two-norm initial, final = 0.116983 1.19544e-08 Force max component initial, final = 0.111876 2.36754e-09 Final line search alpha, max atom move = 0.5 1.18377e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0877 | 1.0877 | 1.0877 | 0.0 | 81.43 Neigh | 0.039577 | 0.039577 | 0.039577 | 0.0 | 2.96 Comm | 0.053753 | 0.053753 | 0.053753 | 0.0 | 4.02 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.03 Modify | 0.0011153 | 0.0011153 | 0.0011153 | 0.0 | 0.08 Other | | 0.1532 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54550 ave 54550 max 54550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54550 Ave neighs/atom = 470.259 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337431 -20.723635 -20.723635 -12.971748 -13.84979 10.615475 -35.680929 -20.723635 0 337500 -20.723728 -20.723728 0.11916515 -0.027856492 -1.7570712 2.1424232 -20.723728 0 337600 -20.723729 -20.723729 0.30538763 0.33760097 0.36092424 0.21763767 -20.723729 0 337700 -20.723731 -20.723731 -0.004873488 -0.0064105465 -0.017641028 0.0094311103 -20.723731 0 337800 -20.723731 -20.723731 -0.0018317407 0.0072250122 0.0013624149 -0.014082649 -20.723731 0 337900 -20.723731 -20.723731 -0.00071808743 -0.0019746064 0.0029650683 -0.0031447242 -20.723731 0 338000 -20.723731 -20.723731 -0.00032218291 -0.0011041313 9.5147983e-05 4.2434535e-05 -20.723731 0 338100 -20.723731 -20.723731 -0.00010222958 -0.00011375816 -0.00020138974 8.45917e-06 -20.723731 0 338155 -20.723731 -20.723731 1.9093444e-06 1.4562323e-06 1.5812334e-06 2.6905676e-06 -20.723731 0 Loop time of 1.40856 on 1 procs for 724 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7236347888 -20.7237309101 -20.7237309101 Force two-norm initial, final = 0.0525284 2.55872e-08 Force max component initial, final = 0.0454179 5.02895e-09 Final line search alpha, max atom move = 0.5 2.51448e-09 Iterations, force evaluations = 724 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1523 | 1.1523 | 1.1523 | 0.0 | 81.80 Neigh | 0.017043 | 0.017043 | 0.017043 | 0.0 | 1.21 Comm | 0.066512 | 0.066512 | 0.066512 | 0.0 | 4.72 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.03 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.08 Other | | 0.1713 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54554 ave 54554 max 54554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54554 Ave neighs/atom = 470.293 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338155 -20.7217 -20.7217 7.2890389 -17.944055 16.498333 23.312839 -20.7217 0 338200 -20.721747 -20.721747 -0.0042416261 -0.53942071 0.63167497 -0.10497914 -20.721747 0 338300 -20.721749 -20.721749 -0.0068388454 -0.0036019279 -0.0062381354 -0.010676473 -20.721749 0 338400 -20.721749 -20.721749 -0.0002380417 -0.022633585 0.011194725 0.010724735 -20.721749 0 338500 -20.721749 -20.721749 0.00069821918 0.00079915937 0.00026727347 0.0010282247 -20.721749 0 338514 -20.721749 -20.721749 -1.0249952e-05 2.4745004e-05 -4.8769862e-05 -6.724997e-06 -20.721749 0 Loop time of 0.794229 on 1 procs for 359 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7216996415 -20.7217493507 -20.7217493507 Force two-norm initial, final = 0.0441699 1.09715e-06 Force max component initial, final = 0.0296714 2.69636e-07 Final line search alpha, max atom move = 0.5 1.34818e-07 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62805 | 0.62805 | 0.62805 | 0.0 | 79.08 Neigh | 0.0049641 | 0.0049641 | 0.0049641 | 0.0 | 0.63 Comm | 0.03144 | 0.03144 | 0.03144 | 0.0 | 3.96 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.06 Other | | 0.1291 | | | 16.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54553 ave 54553 max 54553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54553 Ave neighs/atom = 470.284 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 : 338514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338514 -20.715093 -20.715093 24.993783 -20.97545 20.970696 74.986103 -20.715093 0 338600 -20.715418 -20.715418 0.25235705 0.52420339 -0.27109704 0.50396479 -20.715418 0 338700 -20.71542 -20.71542 -0.11524367 -0.15633974 -0.081392276 -0.107999 -20.71542 0 338800 -20.71542 -20.71542 -0.021845951 -0.004236192 -0.056920859 -0.0043808012 -20.71542 0 338900 -20.71542 -20.71542 -0.014208961 -0.014403326 -0.017789983 -0.010433574 -20.71542 0 338995 -20.71542 -20.71542 -0.0020266357 -0.0022864789 -0.0020063469 -0.0017870812 -20.71542 0 Loop time of 1.14542 on 1 procs for 481 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7150925802 -20.7154196254 -20.7154196254 Force two-norm initial, final = 0.106309 4.86011e-06 Force max component initial, final = 0.0954441 2.91138e-06 Final line search alpha, max atom move = 1 2.91138e-06 Iterations, force evaluations = 481 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93483 | 0.93483 | 0.93483 | 0.0 | 81.61 Neigh | 0.046701 | 0.046701 | 0.046701 | 0.0 | 4.08 Comm | 0.034569 | 0.034569 | 0.034569 | 0.0 | 3.02 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.07 Other | | 0.1284 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54509 ave 54509 max 54509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54509 Ave neighs/atom = 469.905 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 : 338995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338995 -20.705815 -20.705815 37.064763 -20.717831 22.841734 109.07039 -20.705815 0 339000 -20.706209 -20.706209 -87.523703 -108.61026 -55.266586 -98.694269 -20.706209 0 339100 -20.706459 -20.706459 -0.33502777 -0.75910993 -0.38116175 0.13518837 -20.706459 0 339200 -20.706461 -20.706461 -0.030059574 0.010389115 -0.049866209 -0.050701629 -20.706461 0 339300 -20.706461 -20.706461 0.061928423 0.10015342 0.032041352 0.053590492 -20.706461 0 339400 -20.706461 -20.706461 -0.0064798359 -0.0078824552 -0.012509221 0.00095216808 -20.706461 0 339500 -20.706461 -20.706461 0.0008255544 -0.00028274529 0.0013127047 0.0014467038 -20.706461 0 339600 -20.706461 -20.706461 -4.1629819e-05 -0.00011873803 0.00011899682 -0.00012514824 -20.706461 0 339700 -20.706461 -20.706461 3.6867865e-08 -1.469346e-06 1.7252034e-06 -1.4525378e-07 -20.706461 0 339701 -20.706461 -20.706461 3.6867865e-08 -1.469346e-06 1.7252034e-06 -1.4525378e-07 -20.706461 0 Loop time of 2.24944 on 1 procs for 706 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7058145697 -20.7064606966 -20.7064606966 Force two-norm initial, final = 0.149618 4.35709e-08 Force max component initial, final = 0.138856 1.12514e-08 Final line search alpha, max atom move = 0.5 5.62572e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7314 | 1.7314 | 1.7314 | 0.0 | 76.97 Neigh | 0.087971 | 0.087971 | 0.087971 | 0.0 | 3.91 Comm | 0.14468 | 0.14468 | 0.14468 | 0.0 | 6.43 Output | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.02 Modify | 0.0012171 | 0.0012171 | 0.0012171 | 0.0 | 0.05 Other | | 0.2837 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54438 ave 54438 max 54438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54438 Ave neighs/atom = 469.293 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339701 -20.698619 -20.698619 31.393224 6.9269325 -2.7662845 90.019023 -20.698619 0 339800 -20.699039 -20.699039 -3.1804832 -4.2464178 -2.3651762 -2.9298556 -20.699039 0 339900 -20.699047 -20.699047 -0.61744824 -1.2276095 -0.3860676 -0.23866763 -20.699047 0 340000 -20.699052 -20.699052 -0.11209184 0.062300983 -0.15972216 -0.23885435 -20.699052 0 340100 -20.699052 -20.699052 0.0098979888 0.039346557 0.039432545 -0.049085136 -20.699052 0 340200 -20.699052 -20.699052 4.797449e-07 -2.9454773e-06 -4.2904664e-06 8.6751784e-06 -20.699052 0 340269 -20.699052 -20.699052 3.7720675e-08 -9.2266889e-08 2.5701731e-08 1.7972718e-07 -20.699052 0 Loop time of 1.50404 on 1 procs for 568 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6986186787 -20.6990517907 -20.6990517907 Force two-norm initial, final = 0.119429 1.26523e-09 Force max component initial, final = 0.114636 3.19694e-10 Final line search alpha, max atom move = 0.5 1.59847e-10 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2894 | 1.2894 | 1.2894 | 0.0 | 85.73 Neigh | 0.027756 | 0.027756 | 0.027756 | 0.0 | 1.85 Comm | 0.056665 | 0.056665 | 0.056665 | 0.0 | 3.77 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.06 Other | | 0.129 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54494 ave 54494 max 54494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54494 Ave neighs/atom = 469.776 Neighbor list builds = 25 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 : 340269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340269 -20.687694 -20.687694 44.691058 -17.622975 18.691114 133.00504 -20.687694 0 340300 -20.688529 -20.688529 -2.3564089 -0.18084715 -3.6768103 -3.2115693 -20.688529 0 340400 -20.688598 -20.688598 -0.60135442 -0.92378416 -0.4735207 -0.40675842 -20.688598 0 340500 -20.6886 -20.6886 -0.050674953 -0.31983623 1.043893 -0.87608162 -20.6886 0 340600 -20.688601 -20.688601 0.086730038 0.41236522 0.68679955 -0.83897466 -20.688601 0 340700 -20.688601 -20.688601 0.016066 -0.056032129 0.048497841 0.055732288 -20.688601 0 340800 -20.688601 -20.688601 0.017635653 -0.061389642 0.070294666 0.044001934 -20.688601 0 340900 -20.688601 -20.688601 0.008517603 0.016044948 0.054786463 -0.045278602 -20.688601 0 341000 -20.688601 -20.688601 -0.0010829255 0.0022113638 -0.00052927412 -0.004930866 -20.688601 0 341100 -20.688601 -20.688601 -0.00070761847 8.9014824e-05 -0.00092755847 -0.0012843118 -20.688601 0 341200 -20.688601 -20.688601 -1.473282e-05 -3.4183213e-05 -1.249615e-05 2.4809043e-06 -20.688601 0 341300 -20.688601 -20.688601 -5.2086197e-07 -3.1589914e-06 -1.3646782e-06 2.9610837e-06 -20.688601 0 341400 -20.688601 -20.688601 1.3803364e-07 1.2268603e-07 1.7053515e-07 1.2087973e-07 -20.688601 0 341500 -20.688601 -20.688601 6.2642598e-09 5.3702582e-09 6.9070529e-09 6.5154684e-09 -20.688601 0 341523 -20.688601 -20.688601 -6.8116574e-10 9.6592787e-10 -2.0658117e-09 -9.436134e-10 -20.688601 0 Loop time of 4.0594 on 1 procs for 1254 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6876942489 -20.6886011859 -20.6886011859 Force two-norm initial, final = 0.178877 3.16747e-12 Force max component initial, final = 0.169422 2.63224e-12 Final line search alpha, max atom move = 1 2.63224e-12 Iterations, force evaluations = 1254 2505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3306 | 3.3306 | 3.3306 | 0.0 | 82.05 Neigh | 0.0748 | 0.0748 | 0.0748 | 0.0 | 1.84 Comm | 0.17683 | 0.17683 | 0.17683 | 0.0 | 4.36 Output | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.02 Modify | 0.0020041 | 0.0020041 | 0.0020041 | 0.0 | 0.05 Other | | 0.4745 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54393 ave 54393 max 54393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54393 Ave neighs/atom = 468.905 Neighbor list builds = 31 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 : 341523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341523 -20.677872 -20.677872 42.196608 -16.914921 16.746116 126.75863 -20.677872 0 341600 -20.678691 -20.678691 -0.7890099 0.82739688 0.47995156 -3.6743782 -20.678691 0 341700 -20.678695 -20.678695 -0.21757199 -0.63315369 0.094911384 -0.11447367 -20.678695 0 341800 -20.678695 -20.678695 -0.024289422 0.015631842 -0.094360234 0.0058601252 -20.678695 0 341900 -20.678695 -20.678695 0.00053253499 0.0011162407 -0.00010964468 0.000591009 -20.678695 0 342000 -20.678695 -20.678695 0.00060245278 -0.00023115904 0.00094499036 0.001093527 -20.678695 0 342096 -20.678695 -20.678695 5.3655798e-05 9.3690988e-05 2.0728717e-05 4.6547688e-05 -20.678695 0 Loop time of 1.26462 on 1 procs for 573 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6778716615 -20.6786953907 -20.6786953907 Force two-norm initial, final = 0.170356 1.95829e-07 Force max component initial, final = 0.161527 1.19445e-07 Final line search alpha, max atom move = 1 1.19445e-07 Iterations, force evaluations = 573 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0232 | 1.0232 | 1.0232 | 0.0 | 80.91 Neigh | 0.071085 | 0.071085 | 0.071085 | 0.0 | 5.62 Comm | 0.043802 | 0.043802 | 0.043802 | 0.0 | 3.46 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.02 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.07 Other | | 0.1253 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54367 ave 54367 max 54367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54367 Ave neighs/atom = 468.681 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 : 342096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342096 -20.66929 -20.66929 37.975886 -14.569903 14.403241 114.09432 -20.66929 0 342100 -20.669461 -20.669461 -87.278416 -138.20334 -142.10054 18.468628 -20.669461 0 342200 -20.669945 -20.669945 0.67245453 3.1254853 0.15453518 -1.2626569 -20.669945 0 342300 -20.669947 -20.669947 0.14152295 -0.40050753 0.35353714 0.47153925 -20.669947 0 342400 -20.669947 -20.669947 0.10191606 0.16577724 0.28130083 -0.14132989 -20.669947 0 342500 -20.669947 -20.669947 -0.00051435959 0.0085040265 -0.0073038996 -0.0027432057 -20.669947 0 342600 -20.669947 -20.669947 -0.00011058433 -3.6624519e-05 -0.00011364435 -0.00018148412 -20.669947 0 342700 -20.669947 -20.669947 -8.1365601e-06 -4.2807485e-06 -1.513779e-05 -4.9911421e-06 -20.669947 0 342702 -20.669947 -20.669947 4.0374992e-07 -1.7830812e-07 1.3571557e-06 3.2402214e-08 -20.669947 0 Loop time of 1.304 on 1 procs for 606 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6692896712 -20.6699474801 -20.6699474801 Force two-norm initial, final = 0.152997 6.02725e-09 Force max component initial, final = 0.145442 1.73055e-09 Final line search alpha, max atom move = 0.5 8.65276e-10 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0827 | 1.0827 | 1.0827 | 0.0 | 83.03 Neigh | 0.038173 | 0.038173 | 0.038173 | 0.0 | 2.93 Comm | 0.050282 | 0.050282 | 0.050282 | 0.0 | 3.86 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.02 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.07 Other | | 0.1317 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54279 ave 54279 max 54279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54279 Ave neighs/atom = 467.922 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 : 342702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342702 -20.662202 -20.662202 31.649506 -11.782406 11.781303 94.949621 -20.662202 0 342800 -20.662658 -20.662658 0.11854575 0.24796317 -2.0072299 2.114904 -20.662658 0 342900 -20.662661 -20.662661 -0.1268365 0.15423477 1.0427425 -1.5774867 -20.662661 0 343000 -20.662663 -20.662663 -0.30441063 -0.85126909 0.19901314 -0.26097595 -20.662663 0 343100 -20.662663 -20.662663 0.12046349 0.15231479 -0.094143239 0.30321891 -20.662663 0 343200 -20.662663 -20.662663 0.015885004 0.019129553 0.017618586 0.010906871 -20.662663 0 343300 -20.662663 -20.662663 0.0031509957 -0.0016276375 0.0093112796 0.001769345 -20.662663 0 343377 -20.662663 -20.662663 0.0024195333 0.00067055584 0.001287016 0.0053010282 -20.662663 0 Loop time of 1.3835 on 1 procs for 675 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6622016564 -20.6626634098 -20.6626634098 Force two-norm initial, final = 0.127259 7.04277e-06 Force max component initial, final = 0.121078 6.75969e-06 Final line search alpha, max atom move = 1 6.75969e-06 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1112 | 1.1112 | 1.1112 | 0.0 | 80.31 Neigh | 0.074568 | 0.074568 | 0.074568 | 0.0 | 5.39 Comm | 0.048031 | 0.048031 | 0.048031 | 0.0 | 3.47 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.02 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.07 Other | | 0.1485 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54242 ave 54242 max 54242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54242 Ave neighs/atom = 467.603 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 : 343377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343377 -20.656698 -20.656698 24.59223 -9.5401554 9.0197795 74.297065 -20.656698 0 343400 -20.656953 -20.656953 0.978971 1.3266203 0.48414358 1.1261491 -20.656953 0 343500 -20.656983 -20.656983 -0.0504227 -0.053359274 -0.074415134 -0.023493692 -20.656983 0 343600 -20.656983 -20.656983 0.008549826 -0.014552219 0.035040132 0.0051615646 -20.656983 0 343700 -20.656983 -20.656983 0.0051991602 0.0038698529 0.0079983436 0.0037292841 -20.656983 0 343800 -20.656983 -20.656983 -0.00048809037 -0.00079801636 -0.00059876417 -6.7490589e-05 -20.656983 0 343900 -20.656983 -20.656983 -0.00027993224 -0.00038369107 -0.00030870508 -0.00014740056 -20.656983 0 343998 -20.656983 -20.656983 -1.9175615e-05 -1.5830691e-05 -3.296229e-05 -8.733864e-06 -20.656983 0 Loop time of 1.71123 on 1 procs for 621 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6566983908 -20.6569830693 -20.6569830693 Force two-norm initial, final = 0.0995678 4.81143e-08 Force max component initial, final = 0.0947702 4.2054e-08 Final line search alpha, max atom move = 1 4.2054e-08 Iterations, force evaluations = 621 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3964 | 1.3964 | 1.3964 | 0.0 | 81.60 Neigh | 0.042343 | 0.042343 | 0.042343 | 0.0 | 2.47 Comm | 0.077391 | 0.077391 | 0.077391 | 0.0 | 4.52 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.02 Modify | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 0.06 Other | | 0.1937 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54233 ave 54233 max 54233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54233 Ave neighs/atom = 467.526 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 : 343998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343998 -20.652813 -20.652813 17.248135 -7.2834438 6.1841865 52.843663 -20.652813 0 344000 -20.652822 -20.652822 1.026316 6.5717567 4.5580114 -8.0508202 -20.652822 0 344100 -20.652957 -20.652957 0.2338452 0.19789034 -0.088938205 0.59258348 -20.652957 0 344200 -20.652958 -20.652958 -0.11085302 -0.033389199 -0.2954046 -0.0037652727 -20.652958 0 344300 -20.652958 -20.652958 -0.01912448 -0.0043364561 -0.041059194 -0.011977791 -20.652958 0 344400 -20.652958 -20.652958 0.010183714 0.019593375 0.01269901 -0.0017412428 -20.652958 0 344500 -20.652958 -20.652958 -0.00080794586 -0.0042454078 0.00085804489 0.00096352531 -20.652958 0 344600 -20.652958 -20.652958 -6.5439438e-05 0.00030118624 -0.00032735761 -0.00017014695 -20.652958 0 344700 -20.652958 -20.652958 -9.0525043e-06 -5.4259245e-06 -1.2977616e-05 -8.7539723e-06 -20.652958 0 344704 -20.652958 -20.652958 6.761035e-09 -1.3213998e-08 -1.5241295e-07 1.8591005e-07 -20.652958 0 Loop time of 2.52397 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6528129192 -20.6529579085 -20.6529579085 Force two-norm initial, final = 0.0708377 9.85217e-09 Force max component initial, final = 0.0674207 2.05343e-09 Final line search alpha, max atom move = 0.5 1.02671e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0421 | 2.0421 | 2.0421 | 0.0 | 80.91 Neigh | 0.044122 | 0.044122 | 0.044122 | 0.0 | 1.75 Comm | 0.10273 | 0.10273 | 0.10273 | 0.0 | 4.07 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.02 Modify | 0.0013044 | 0.0013044 | 0.0013044 | 0.0 | 0.05 Other | | 0.3333 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54164 ave 54164 max 54164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54164 Ave neighs/atom = 466.931 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 : 344704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344704 -20.650555 -20.650555 10.111085 -3.9234661 3.6554845 30.601236 -20.650555 0 344800 -20.650606 -20.650606 -0.10725122 0.0096855558 0.071186022 -0.40262525 -20.650606 0 344900 -20.650606 -20.650606 0.23469986 0.3155057 0.25900727 0.12958661 -20.650606 0 345000 -20.650606 -20.650606 -0.0064950284 -0.017631895 -0.0063515959 0.0044984056 -20.650606 0 345100 -20.650606 -20.650606 0.0099427533 0.01445296 -0.00039868244 0.015773982 -20.650606 0 345109 -20.650606 -20.650606 -0.0020616092 -0.0014982745 -0.0037341308 -0.00095242247 -20.650606 0 Loop time of 0.686129 on 1 procs for 405 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6505545941 -20.6506059092 -20.6506059092 Force two-norm initial, final = 0.0410305 7.46858e-06 Force max component initial, final = 0.0390492 4.76543e-06 Final line search alpha, max atom move = 1 4.76543e-06 Iterations, force evaluations = 405 809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5533 | 0.5533 | 0.5533 | 0.0 | 80.64 Neigh | 0.010341 | 0.010341 | 0.010341 | 0.0 | 1.51 Comm | 0.039815 | 0.039815 | 0.039815 | 0.0 | 5.80 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.03 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.08 Other | | 0.08189 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54143 ave 54143 max 54143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54143 Ave neighs/atom = 466.75 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 : 345109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345109 -20.649918 -20.649918 2.9009282 -1.3829137 0.97362229 9.1120761 -20.649918 0 345200 -20.649924 -20.649924 -0.12757123 -0.052583568 -0.28966463 -0.040465497 -20.649924 0 345300 -20.649924 -20.649924 -0.13584413 -0.059920441 -0.32920747 -0.018404467 -20.649924 0 345400 -20.649925 -20.649925 -0.15497958 -0.15911703 -0.07990207 -0.22591965 -20.649925 0 345500 -20.649925 -20.649925 0.011450179 0.029073573 -0.00060448581 0.0058814497 -20.649925 0 345600 -20.649925 -20.649925 0.011716774 0.0055479414 -0.0049991413 0.034601521 -20.649925 0 345700 -20.649925 -20.649925 -0.0054180974 -0.014971462 0.015572142 -0.016854972 -20.649925 0 345800 -20.649925 -20.649925 4.863579e-05 0.0035591549 -0.006754757 0.0033415095 -20.649925 0 345900 -20.649925 -20.649925 -0.0026942876 -0.0036870802 -0.0045270495 0.00013126686 -20.649925 0 346000 -20.649925 -20.649925 -0.00091324693 -0.0033651368 -0.0025134629 0.0031388589 -20.649925 0 346100 -20.649925 -20.649925 0.00013548544 -6.8824143e-06 2.7593993e-05 0.00038574475 -20.649925 0 346140 -20.649925 -20.649925 -2.1426405e-05 -0.00018067853 -0.00010073888 0.0002171382 -20.649925 0 Loop time of 2.39497 on 1 procs for 1031 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6499180641 -20.6499245942 -20.6499245942 Force two-norm initial, final = 0.0123863 4.21966e-07 Force max component initial, final = 0.0116288 2.7711e-07 Final line search alpha, max atom move = 1 2.7711e-07 Iterations, force evaluations = 1031 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0099 | 2.0099 | 2.0099 | 0.0 | 83.92 Neigh | 0.003999 | 0.003999 | 0.003999 | 0.0 | 0.17 Comm | 0.098046 | 0.098046 | 0.098046 | 0.0 | 4.09 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.02 Modify | 0.0016215 | 0.0016215 | 0.0016215 | 0.0 | 0.07 Other | | 0.281 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54149 ave 54149 max 54149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54149 Ave neighs/atom = 466.802 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 : 346140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346140 -20.650898 -20.650898 -4.195264 2.1218585 -1.6794244 -13.028226 -20.650898 0 346200 -20.650907 -20.650907 0.45191547 0.21065218 -0.24208359 1.3871778 -20.650907 0 346300 -20.650908 -20.650908 0.29808075 0.68035006 0.3039799 -0.090087717 -20.650908 0 346400 -20.650908 -20.650908 -0.11328448 -0.12369412 -0.00046075601 -0.21569858 -20.650908 0 346500 -20.650908 -20.650908 0.010009989 -0.0015021325 0.068625696 -0.037093595 -20.650908 0 346600 -20.650908 -20.650908 0.00057516819 -0.00485075 0.0014759478 0.0051003068 -20.650908 0 346700 -20.650908 -20.650908 1.7941334e-05 2.2749249e-05 1.6060015e-05 1.5014738e-05 -20.650908 0 346800 -20.650908 -20.650908 6.8744867e-06 1.2250195e-05 6.0630843e-06 2.3101803e-06 -20.650908 0 346859 -20.650908 -20.650908 9.4524895e-08 1.8139635e-07 -4.8568423e-08 1.5074676e-07 -20.650908 0 Loop time of 2.10803 on 1 procs for 719 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6508975987 -20.650907895 -20.650907895 Force two-norm initial, final = 0.0175865 3.16156e-10 Force max component initial, final = 0.016627 2.31492e-10 Final line search alpha, max atom move = 1 2.31492e-10 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.74 | 1.74 | 1.74 | 0.0 | 82.54 Neigh | 0.0018449 | 0.0018449 | 0.0018449 | 0.0 | 0.09 Comm | 0.091702 | 0.091702 | 0.091702 | 0.0 | 4.35 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.02 Modify | 0.0012906 | 0.0012906 | 0.0012906 | 0.0 | 0.06 Other | | 0.2727 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54163 ave 54163 max 54163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54163 Ave neighs/atom = 466.922 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 : 346859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346859 -20.653497 -20.653497 -10.708026 4.5086063 -3.826643 -32.80604 -20.653497 0 346900 -20.653552 -20.653552 -1.6258575 -1.1885012 -3.1152367 -0.57383458 -20.653552 0 347000 -20.653557 -20.653557 -0.38483676 -0.37138815 0.81458217 -1.5977043 -20.653557 0 347100 -20.653558 -20.653558 0.38465254 0.68209193 0.081374753 0.39049093 -20.653558 0 347200 -20.653558 -20.653558 -0.045290123 -0.28886032 0.025558133 0.12743182 -20.653558 0 347300 -20.653558 -20.653558 0.0013339475 0.0056002379 -0.0091797112 0.0075813157 -20.653558 0 347400 -20.653558 -20.653558 -1.3032281e-05 -0.00071794346 0.00021542361 0.00046342301 -20.653558 0 347500 -20.653558 -20.653558 -1.4133686e-05 -1.7609047e-05 -2.1405817e-05 -3.3861933e-06 -20.653558 0 347599 -20.653558 -20.653558 7.4259451e-09 5.1860183e-09 7.5883671e-09 9.5034499e-09 -20.653558 0 Loop time of 1.69003 on 1 procs for 740 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6534973675 -20.6535584612 -20.6535584612 Force two-norm initial, final = 0.043994 3.4262e-11 Force max component initial, final = 0.0418663 1.21281e-11 Final line search alpha, max atom move = 0.5 6.06407e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3621 | 1.3621 | 1.3621 | 0.0 | 80.60 Neigh | 0.010166 | 0.010166 | 0.010166 | 0.0 | 0.60 Comm | 0.10735 | 0.10735 | 0.10735 | 0.0 | 6.35 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.02 Modify | 0.0012407 | 0.0012407 | 0.0012407 | 0.0 | 0.07 Other | | 0.2089 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54173 ave 54173 max 54173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54173 Ave neighs/atom = 467.009 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 : 347599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347599 -20.657718 -20.657718 -17.379172 6.8980425 -6.1559549 -52.879604 -20.657718 0 347600 -20.657725 -20.657725 7.9948448 13.793808 9.2669447 0.9237814 -20.657725 0 347700 -20.657874 -20.657874 -0.44509394 -0.79889213 -0.89695713 0.36056744 -20.657874 0 347800 -20.657875 -20.657875 0.15628896 -0.2816891 0.53824287 0.21231311 -20.657875 0 347900 -20.657875 -20.657875 -0.0097143472 -0.05828544 0.034764619 -0.0056222199 -20.657875 0 348000 -20.657875 -20.657875 -0.022451414 -0.032802557 -0.014453938 -0.020097748 -20.657875 0 348100 -20.657875 -20.657875 -0.00044443253 0.0011641683 -8.4744027e-06 -0.0024889915 -20.657875 0 348200 -20.657875 -20.657875 0.0021304873 0.0045246609 -8.61363e-05 0.0019529374 -20.657875 0 348300 -20.657875 -20.657875 0.00015417428 4.8261343e-05 0.00025192195 0.00016233955 -20.657875 0 348316 -20.657875 -20.657875 6.4704235e-08 2.473976e-07 6.7520487e-08 -1.2080538e-07 -20.657875 0 Loop time of 1.65537 on 1 procs for 717 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6577175525 -20.6578749691 -20.6578749691 Force two-norm initial, final = 0.0707899 7.6089e-09 Force max component initial, final = 0.0674763 1.57068e-09 Final line search alpha, max atom move = 0.5 7.85339e-10 Iterations, force evaluations = 717 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3355 | 1.3355 | 1.3355 | 0.0 | 80.68 Neigh | 0.021654 | 0.021654 | 0.021654 | 0.0 | 1.31 Comm | 0.081023 | 0.081023 | 0.081023 | 0.0 | 4.89 Output | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.03 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.07 Other | | 0.2155 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54228 ave 54228 max 54228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54228 Ave neighs/atom = 467.483 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 : 348316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348316 -20.663548 -20.663548 -23.27442 8.9319646 -8.2268879 -70.528337 -20.663548 0 348400 -20.663838 -20.663838 -0.039957251 -0.024323439 0.11836535 -0.21391367 -20.663838 0 348500 -20.663839 -20.663839 0.22216251 0.24293402 -0.059852003 0.48340551 -20.663839 0 348600 -20.663839 -20.663839 -0.0030036059 0.00261793 -0.014233118 0.0026043703 -20.663839 0 348650 -20.663839 -20.663839 -0.0010570699 -0.0021966503 -0.00043268505 -0.00054187426 -20.663839 0 Loop time of 0.957812 on 1 procs for 334 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.66354844 -20.6638393799 -20.6638393799 Force two-norm initial, final = 0.094462 3.91798e-06 Force max component initial, final = 0.0899807 2.80174e-06 Final line search alpha, max atom move = 1 2.80174e-06 Iterations, force evaluations = 334 667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74811 | 0.74811 | 0.74811 | 0.0 | 78.11 Neigh | 0.049286 | 0.049286 | 0.049286 | 0.0 | 5.15 Comm | 0.059158 | 0.059158 | 0.059158 | 0.0 | 6.18 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.06 Other | | 0.1005 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54371 ave 54371 max 54371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54371 Ave neighs/atom = 468.716 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 : 348650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348650 -20.670938 -20.670938 -29.068358 10.836358 -10.519728 -87.521706 -20.670938 0 348700 -20.671375 -20.671375 -1.1451202 5.4818417 -6.964413 -1.9527894 -20.671375 0 348800 -20.671393 -20.671393 0.14102901 0.1347712 0.91639302 -0.62807721 -20.671393 0 348900 -20.671393 -20.671393 -0.0012879062 0.037530796 0.0050733149 -0.046467829 -20.671393 0 349000 -20.671393 -20.671393 -0.00036280746 2.9336714e-05 0.00012402019 -0.0012417793 -20.671393 0 349100 -20.671393 -20.671393 -0.00039497899 -0.0011622561 0.0014025297 -0.0014252106 -20.671393 0 349151 -20.671393 -20.671393 1.5925597e-05 0.00033797021 -0.00015225422 -0.0001379392 -20.671393 0 Loop time of 1.3056 on 1 procs for 501 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6709381958 -20.6713930858 -20.6713930858 Force two-norm initial, final = 0.117222 5.09039e-07 Force max component initial, final = 0.111634 4.30931e-07 Final line search alpha, max atom move = 1 4.30931e-07 Iterations, force evaluations = 501 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0738 | 1.0738 | 1.0738 | 0.0 | 82.25 Neigh | 0.030475 | 0.030475 | 0.030475 | 0.0 | 2.33 Comm | 0.079849 | 0.079849 | 0.079849 | 0.0 | 6.12 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.07 Other | | 0.1204 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54399 ave 54399 max 54399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54399 Ave neighs/atom = 468.957 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 : 349151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349151 -20.679748 -20.679748 -33.367454 13.287889 -12.209052 -101.1812 -20.679748 0 349200 -20.680351 -20.680351 -1.7116719 6.2924949 -5.3421043 -6.0854063 -20.680351 0 349300 -20.680373 -20.680373 -0.5679226 0.5819283 -2.2498462 -0.035849893 -20.680373 0 349400 -20.680374 -20.680374 -0.006338031 -0.099382668 0.3385613 -0.25819272 -20.680374 0 349500 -20.680374 -20.680374 0.010755621 0.041559866 -0.088498711 0.079205709 -20.680374 0 349600 -20.680374 -20.680374 -0.017943205 -0.034602452 -0.00893366 -0.010293504 -20.680374 0 349659 -20.680374 -20.680374 -0.00049683448 -0.00034623148 -0.0012081369 6.3864937e-05 -20.680374 0 Loop time of 1.25408 on 1 procs for 508 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6797479528 -20.6803738246 -20.6803738246 Force two-norm initial, final = 0.135697 1.63342e-06 Force max component initial, final = 0.129018 1.54006e-06 Final line search alpha, max atom move = 1 1.54006e-06 Iterations, force evaluations = 508 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0121 | 1.0121 | 1.0121 | 0.0 | 80.70 Neigh | 0.053772 | 0.053772 | 0.053772 | 0.0 | 4.29 Comm | 0.050604 | 0.050604 | 0.050604 | 0.0 | 4.04 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.07 Other | | 0.1365 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54401 ave 54401 max 54401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54401 Ave neighs/atom = 468.974 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 : 349659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349659 -20.689669 -20.689669 -37.165426 14.224965 -14.503936 -111.21731 -20.689669 0 349700 -20.690388 -20.690388 0.76231806 -2.1036862 1.3350341 3.0556064 -20.690388 0 349800 -20.69043 -20.69043 -0.85867866 -1.2553906 -0.32128202 -0.99936341 -20.69043 0 349900 -20.690431 -20.690431 -0.23308098 -0.15810061 -0.34754482 -0.19359751 -20.690431 0 350000 -20.690432 -20.690432 -0.20767189 -0.25107062 -0.2232125 -0.14873255 -20.690432 0 350100 -20.690433 -20.690433 -0.15465321 -0.28243736 -0.10952898 -0.071993293 -20.690433 0 350200 -20.690433 -20.690433 0.0080919913 0.044694308 -0.010744032 -0.0096743013 -20.690433 0 350300 -20.690433 -20.690433 0.0093961584 0.0065397854 0.018494763 0.0031539273 -20.690433 0 350365 -20.690433 -20.690433 -2.3674459e-06 -7.8872602e-06 -2.3263209e-05 2.4048132e-05 -20.690433 0 Loop time of 1.68018 on 1 procs for 706 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6896686044 -20.6904330683 -20.6904330683 Force two-norm initial, final = 0.149267 3.38427e-07 Force max component initial, final = 0.141767 6.59053e-08 Final line search alpha, max atom move = 0.5 3.29526e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3153 | 1.3153 | 1.3153 | 0.0 | 78.28 Neigh | 0.035547 | 0.035547 | 0.035547 | 0.0 | 2.12 Comm | 0.099916 | 0.099916 | 0.099916 | 0.0 | 5.95 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.02 Modify | 0.0013516 | 0.0013516 | 0.0013516 | 0.0 | 0.08 Other | | 0.2277 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54433 ave 54433 max 54433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54433 Ave neighs/atom = 469.25 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 : 350365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350365 -20.700082 -20.700082 -38.671084 14.826928 -16.335 -114.50518 -20.700082 0 350400 -20.70085 -20.70085 -6.1775715 -9.4710279 2.7453408 -11.807027 -20.70085 0 350500 -20.700897 -20.700897 0.67772922 0.15241514 0.11612054 1.764652 -20.700897 0 350600 -20.700897 -20.700897 -0.15301105 -0.1488103 -0.20913118 -0.10109167 -20.700897 0 350700 -20.700897 -20.700897 0.02184225 0.016154717 0.027531276 0.021840758 -20.700897 0 350800 -20.700897 -20.700897 -0.0016794932 -0.001511451 -0.00094145398 -0.0025855747 -20.700897 0 350900 -20.700897 -20.700897 -3.4868359e-05 0.00091512315 0.00028985485 -0.0013095831 -20.700897 0 351000 -20.700897 -20.700897 0.00012990635 0.00020411073 0.00018335717 2.251159e-06 -20.700897 0 351100 -20.700897 -20.700897 -3.625425e-05 -6.1908496e-05 -3.735784e-05 -9.4964127e-06 -20.700897 0 351200 -20.700897 -20.700897 -2.1189377e-06 1.8863099e-06 -1.3085481e-05 4.8423577e-06 -20.700897 0 351300 -20.700897 -20.700897 -4.1645058e-09 5.8136755e-08 -9.0972254e-08 2.0341981e-08 -20.700897 0 351305 -20.700897 -20.700897 -4.1041767e-08 3.3437483e-08 -1.6331374e-08 -1.4023141e-07 -20.700897 0 Loop time of 2.20389 on 1 procs for 940 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7000817307 -20.7008972488 -20.7008972488 Force two-norm initial, final = 0.153916 2.34582e-10 Force max component initial, final = 0.145904 1.78695e-10 Final line search alpha, max atom move = 1 1.78695e-10 Iterations, force evaluations = 940 1877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8081 | 1.8081 | 1.8081 | 0.0 | 82.04 Neigh | 0.043855 | 0.043855 | 0.043855 | 0.0 | 1.99 Comm | 0.08629 | 0.08629 | 0.08629 | 0.0 | 3.92 Output | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.02 Modify | 0.0016549 | 0.0016549 | 0.0016549 | 0.0 | 0.08 Other | | 0.2634 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54409 ave 54409 max 54409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54409 Ave neighs/atom = 469.043 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 : 351305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351305 -20.709944 -20.709944 -35.65491 15.261225 -16.766486 -105.45947 -20.709944 0 351400 -20.710645 -20.710645 0.14096992 0.057238944 0.11971958 0.24595125 -20.710645 0 351500 -20.710646 -20.710646 -0.22212091 -0.28236183 -0.19050442 -0.19349647 -20.710646 0 351600 -20.710646 -20.710646 -0.018293141 -0.0290792 0.027520941 -0.053321165 -20.710646 0 351700 -20.710646 -20.710646 -0.0090930978 -0.031405777 -0.017177449 0.021303932 -20.710646 0 351800 -20.710646 -20.710646 -0.009881561 -0.032120681 -0.021689677 0.024165675 -20.710646 0 351900 -20.710646 -20.710646 -0.0017589041 -0.010671799 -0.008526776 0.013921863 -20.710646 0 352000 -20.710646 -20.710646 4.5813244e-05 -0.00056982957 -0.00063566253 0.0013429318 -20.710646 0 352100 -20.710646 -20.710646 -8.8812126e-05 0.0006178199 5.2203083e-05 -0.00093645936 -20.710646 0 352129 -20.710646 -20.710646 1.9798473e-05 1.6895852e-05 2.3003331e-05 1.9496235e-05 -20.710646 0 Loop time of 2.36671 on 1 procs for 824 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7099440757 -20.7106464093 -20.7106464093 Force two-norm initial, final = 0.142411 4.66712e-08 Force max component initial, final = 0.134327 2.92928e-08 Final line search alpha, max atom move = 1 2.92928e-08 Iterations, force evaluations = 824 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9357 | 1.9357 | 1.9357 | 0.0 | 81.79 Neigh | 0.029715 | 0.029715 | 0.029715 | 0.0 | 1.26 Comm | 0.19785 | 0.19785 | 0.19785 | 0.0 | 8.36 Output | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.02 Modify | 0.0015929 | 0.0015929 | 0.0015929 | 0.0 | 0.07 Other | | 0.2014 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54441 ave 54441 max 54441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54441 Ave neighs/atom = 469.319 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 : 352129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352129 -20.717662 -20.717662 -27.04196 14.738612 -15.81242 -80.05207 -20.717662 0 352200 -20.718075 -20.718075 -0.81659416 -0.50648178 -1.6390873 -0.30421337 -20.718075 0 352300 -20.718079 -20.718079 0.11284187 -0.18874928 -0.12687774 0.65415261 -20.718079 0 352400 -20.718079 -20.718079 0.10605004 0.14944056 0.14550039 0.023209163 -20.718079 0 352500 -20.718079 -20.718079 0.032098351 0.040413736 -0.021903186 0.077784504 -20.718079 0 352600 -20.718079 -20.718079 -0.00089952632 -0.00091682007 -0.000365388 -0.0014163709 -20.718079 0 352700 -20.718079 -20.718079 -0.0005043508 -0.0019202226 -0.00010407458 0.00051124482 -20.718079 0 352800 -20.718079 -20.718079 4.881398e-05 8.6171401e-05 -0.000597652 0.00065792254 -20.718079 0 352835 -20.718079 -20.718079 1.7326103e-07 8.0545424e-07 1.47017e-08 -3.0037283e-07 -20.718079 0 Loop time of 2.009 on 1 procs for 706 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7176619526 -20.7180793239 -20.7180793239 Force two-norm initial, final = 0.10953 5.61274e-08 Force max component initial, final = 0.101931 1.44556e-08 Final line search alpha, max atom move = 0.5 7.22779e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7068 | 1.7068 | 1.7068 | 0.0 | 84.96 Neigh | 0.02687 | 0.02687 | 0.02687 | 0.0 | 1.34 Comm | 0.097553 | 0.097553 | 0.097553 | 0.0 | 4.86 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.02 Modify | 0.0011747 | 0.0011747 | 0.0011747 | 0.0 | 0.06 Other | | 0.1763 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54461 ave 54461 max 54461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54461 Ave neighs/atom = 469.491 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 : 352835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352835 -20.721347 -20.721347 -12.523335 13.154489 -13.471227 -37.253267 -20.721347 0 352900 -20.721448 -20.721448 -0.4832504 -0.59000054 -0.71826903 -0.14148164 -20.721448 0 353000 -20.721449 -20.721449 -0.10001153 -0.350186 0.13582141 -0.085669995 -20.721449 0 353099 -20.721449 -20.721449 1.6089943e-05 0.00043595157 0.00030852225 -0.00069620399 -20.721449 0 Loop time of 0.734031 on 1 procs for 264 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7213470347 -20.7214494804 -20.7214494804 Force two-norm initial, final = 0.0551052 1.23486e-06 Force max component initial, final = 0.0474229 8.86287e-07 Final line search alpha, max atom move = 1 8.86287e-07 Iterations, force evaluations = 264 527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60421 | 0.60421 | 0.60421 | 0.0 | 82.31 Neigh | 0.012575 | 0.012575 | 0.012575 | 0.0 | 1.71 Comm | 0.048517 | 0.048517 | 0.048517 | 0.0 | 6.61 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.06 Other | | 0.06813 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54513 ave 54513 max 54513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54513 Ave neighs/atom = 469.94 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 : 353099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353099 -20.719547 -20.719547 7.6704632 10.328601 -8.0818229 20.764612 -20.719547 0 353100 -20.719549 -20.719549 -6.132302 -4.1969059 -8.410833 -5.789167 -20.719549 0 353200 -20.719588 -20.719588 -0.016186709 0.19297058 0.552006 -0.7935367 -20.719588 0 353300 -20.719589 -20.719589 0.3881575 -0.053750495 0.74087086 0.47735215 -20.719589 0 353400 -20.71959 -20.71959 -0.35087718 -0.46600381 -0.48850119 -0.09812653 -20.71959 0 353500 -20.71959 -20.71959 -0.045790651 -0.029527847 -0.098894042 -0.0089500635 -20.71959 0 353600 -20.71959 -20.71959 0.00048086875 0.00027040168 0.0017321544 -0.00055994985 -20.71959 0 353700 -20.71959 -20.71959 0.0017964104 0.0026927681 -0.0018279457 0.0045244086 -20.71959 0 353800 -20.71959 -20.71959 -0.001085375 -0.00097144906 -0.0014564946 -0.00082818134 -20.71959 0 353812 -20.71959 -20.71959 3.0079311e-07 -7.1240477e-07 -1.1827676e-07 1.7330609e-06 -20.71959 0 Loop time of 2.2309 on 1 procs for 713 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7195473863 -20.7195900954 -20.7195900954 Force two-norm initial, final = 0.0327685 9.27975e-08 Force max component initial, final = 0.0264302 2.14748e-08 Final line search alpha, max atom move = 0.5 1.07374e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8572 | 1.8572 | 1.8572 | 0.0 | 83.25 Neigh | 0.0063393 | 0.0063393 | 0.0063393 | 0.0 | 0.28 Comm | 0.10242 | 0.10242 | 0.10242 | 0.0 | 4.59 Output | 0.016073 | 0.016073 | 0.016073 | 0.0 | 0.72 Modify | 0.0013118 | 0.0013118 | 0.0013118 | 0.0 | 0.06 Other | | 0.2476 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54516 ave 54516 max 54516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54516 Ave neighs/atom = 469.966 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 : 353812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353812 -20.712264 -20.712264 28.313363 5.7726915 -2.2282503 81.395648 -20.712264 0 353900 -20.712648 -20.712648 -0.15819498 -0.5303793 0.23912169 -0.18332733 -20.712648 0 354000 -20.712649 -20.712649 -0.1028713 -0.15142827 -0.19365024 0.036464633 -20.712649 0 354100 -20.712649 -20.712649 -0.029037852 0.0071704503 0.05251678 -0.14680079 -20.712649 0 354200 -20.712649 -20.712649 -0.00094172765 0.00077640946 -0.0060168055 0.0024152131 -20.712649 0 354300 -20.712649 -20.712649 -0.00027018408 0.00015469274 -0.00058617269 -0.00037907229 -20.712649 0 354400 -20.712649 -20.712649 -0.0001265167 0.00012096978 -0.00037141818 -0.00012910169 -20.712649 0 354500 -20.712649 -20.712649 -1.9435405e-05 6.5138325e-05 2.6253891e-05 -0.00014969843 -20.712649 0 354545 -20.712649 -20.712649 -6.0544074e-05 -7.4079243e-05 -0.00018536075 7.7807766e-05 -20.712649 0 Loop time of 1.99144 on 1 procs for 733 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7122640671 -20.712649138 -20.712649138 Force two-norm initial, final = 0.108217 2.73876e-07 Force max component initial, final = 0.103611 2.36006e-07 Final line search alpha, max atom move = 1 2.36006e-07 Iterations, force evaluations = 733 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6495 | 1.6495 | 1.6495 | 0.0 | 82.83 Neigh | 0.046623 | 0.046623 | 0.046623 | 0.0 | 2.34 Comm | 0.085943 | 0.085943 | 0.085943 | 0.0 | 4.32 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.06 Other | | 0.208 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54533 ave 54533 max 54533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54533 Ave neighs/atom = 470.112 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 : 354545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354545 -20.701091 -20.701091 44.775355 0.68131134 2.916927 130.72783 -20.701091 0 354600 -20.701976 -20.701976 1.4547201 1.5147254 1.0552427 1.7941922 -20.701976 0 354700 -20.702005 -20.702005 0.06992643 0.14184553 0.063798533 0.0041352252 -20.702005 0 354800 -20.702005 -20.702005 0.051051725 -0.073411576 0.042075741 0.18449101 -20.702005 0 354900 -20.702005 -20.702005 0.07734523 0.072123587 0.084044462 0.07586764 -20.702005 0 355000 -20.702005 -20.702005 -0.012039903 -0.0070992431 -0.0079685948 -0.021051871 -20.702005 0 355100 -20.702005 -20.702005 -0.00048834097 -0.0037796877 -0.00012588869 0.0024405534 -20.702005 0 355138 -20.702005 -20.702005 0.00013588439 -1.9381431e-06 0.00071356659 -0.00030397528 -20.702005 0 Loop time of 1.98423 on 1 procs for 593 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7010910233 -20.7020051918 -20.7020051918 Force two-norm initial, final = 0.173121 1.00034e-06 Force max component initial, final = 0.166446 9.08827e-07 Final line search alpha, max atom move = 1 9.08827e-07 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6475 | 1.6475 | 1.6475 | 0.0 | 83.03 Neigh | 0.062048 | 0.062048 | 0.062048 | 0.0 | 3.13 Comm | 0.098904 | 0.098904 | 0.098904 | 0.0 | 4.98 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 0.05 Other | | 0.1744 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54477 ave 54477 max 54477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54477 Ave neighs/atom = 469.629 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 : 355138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355138 -20.688158 -20.688158 54.226185 -4.2722162 6.1873653 160.76341 -20.688158 0 355200 -20.689442 -20.689442 1.0927369 2.2541004 0.39618178 0.62792837 -20.689442 0 355300 -20.689469 -20.689469 -0.51796258 -0.88515663 0.31384148 -0.9825726 -20.689469 0 355400 -20.689469 -20.689469 -0.076648664 -0.227725 -0.066543847 0.064322853 -20.689469 0 355500 -20.689469 -20.689469 -0.0016842656 -0.00085023038 -0.00083087849 -0.0033716878 -20.689469 0 355582 -20.689469 -20.689469 -0.0042627889 -0.0016978229 -0.0069722775 -0.0041182662 -20.689469 0 Loop time of 0.9983 on 1 procs for 444 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6881581596 -20.6894692554 -20.6894692554 Force two-norm initial, final = 0.212837 1.0801e-05 Force max component initial, final = 0.204762 8.88397e-06 Final line search alpha, max atom move = 1 8.88397e-06 Iterations, force evaluations = 444 887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82249 | 0.82249 | 0.82249 | 0.0 | 82.39 Neigh | 0.051401 | 0.051401 | 0.051401 | 0.0 | 5.15 Comm | 0.039182 | 0.039182 | 0.039182 | 0.0 | 3.92 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.08 Other | | 0.08423 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54481 ave 54481 max 54481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54481 Ave neighs/atom = 469.664 Neighbor list builds = 43 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355582 -20.675156 -20.675156 56.337464 -7.9762727 7.6205656 169.3681 -20.675156 0 355600 -20.676422 -20.676422 -8.7924219 -11.304523 -4.2734971 -10.799245 -20.676422 0 355700 -20.676578 -20.676578 -1.0688418 -0.4016967 -1.727831 -1.0769977 -20.676578 0 355800 -20.67658 -20.67658 -0.011542478 -0.0046453793 0.013507268 -0.043489321 -20.67658 0 355900 -20.67658 -20.67658 0.00012290307 0.00058839873 0.0011419706 -0.0013616601 -20.67658 0 356000 -20.67658 -20.67658 0.00022030034 0.00012343071 0.00045886332 7.8606984e-05 -20.67658 0 356100 -20.67658 -20.67658 -3.7302836e-06 -1.590994e-05 2.3211696e-06 2.3979196e-06 -20.67658 0 356163 -20.67658 -20.67658 5.747743e-07 -2.2842913e-06 1.8538785e-06 2.1547357e-06 -20.67658 0 Loop time of 1.3793 on 1 procs for 581 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6751557744 -20.6765800993 -20.6765800993 Force two-norm initial, final = 0.224389 4.75504e-09 Force max component initial, final = 0.215818 2.91252e-09 Final line search alpha, max atom move = 1 2.91252e-09 Iterations, force evaluations = 581 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0859 | 1.0859 | 1.0859 | 0.0 | 78.73 Neigh | 0.044481 | 0.044481 | 0.044481 | 0.0 | 3.22 Comm | 0.061966 | 0.061966 | 0.061966 | 0.0 | 4.49 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.02 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.08 Other | | 0.1856 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54439 ave 54439 max 54439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54439 Ave neighs/atom = 469.302 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 : 356163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356163 -20.663056 -20.663056 54.251343 -10.034289 7.9989662 164.78935 -20.663056 0 356200 -20.664315 -20.664315 -5.8484375 -3.1948757 -8.3099332 -6.0405036 -20.664315 0 356300 -20.664371 -20.664371 0.20683852 -1.5037979 1.5748132 0.54950019 -20.664371 0 356400 -20.664375 -20.664375 -0.070526986 0.22546984 -0.17083504 -0.26621576 -20.664375 0 356500 -20.664375 -20.664375 -0.010579279 -0.059295936 -0.013719657 0.041277755 -20.664375 0 356600 -20.664375 -20.664375 -0.001754845 -0.0033490234 -0.00029786159 -0.00161765 -20.664375 0 356700 -20.664375 -20.664375 0.0024501811 0.0041264703 0.00078026159 0.0024438115 -20.664375 0 356800 -20.664375 -20.664375 -0.00042728773 -0.0010549326 0.0001651322 -0.0003920628 -20.664375 0 356869 -20.664375 -20.664375 -1.0005638e-07 -8.5359507e-06 -1.0211115e-05 1.8446897e-05 -20.664375 0 Loop time of 1.72847 on 1 procs for 706 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6630559288 -20.6643752115 -20.6643752115 Force two-norm initial, final = 0.218337 6.25718e-08 Force max component initial, final = 0.210084 2.35163e-08 Final line search alpha, max atom move = 0.5 1.17582e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4628 | 1.4628 | 1.4628 | 0.0 | 84.63 Neigh | 0.048676 | 0.048676 | 0.048676 | 0.0 | 2.82 Comm | 0.05243 | 0.05243 | 0.05243 | 0.0 | 3.03 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.02 Modify | 0.0012548 | 0.0012548 | 0.0012548 | 0.0 | 0.07 Other | | 0.163 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54386 ave 54386 max 54386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54386 Ave neighs/atom = 468.845 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 : 356869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356869 -20.652343 -20.652343 48.301293 -11.512341 7.4073678 149.00885 -20.652343 0 356900 -20.653351 -20.653351 5.2112031 2.019808 3.7493104 9.8644909 -20.653351 0 357000 -20.653431 -20.653431 0.097246687 -0.057787332 0.10507339 0.24445401 -20.653431 0 357100 -20.653432 -20.653432 0.030583353 0.038982784 0.039708685 0.013058591 -20.653432 0 357200 -20.653432 -20.653432 -0.0016833687 -0.0017816361 -0.0021869249 -0.0010815451 -20.653432 0 357300 -20.653432 -20.653432 -0.00058762154 -0.00037528904 0.00049025083 -0.0018778264 -20.653432 0 357400 -20.653432 -20.653432 -3.3820267e-06 3.5785502e-07 -1.7845284e-06 -8.7194066e-06 -20.653432 0 357500 -20.653432 -20.653432 -1.1269761e-06 -8.8845857e-07 -3.6012197e-06 1.10875e-06 -20.653432 0 357600 -20.653432 -20.653432 3.8705159e-09 5.0339682e-10 1.2912404e-09 9.8169105e-09 -20.653432 0 357700 -20.653432 -20.653432 1.7203395e-09 1.0648924e-08 8.2352745e-09 -1.372318e-08 -20.653432 0 357800 -20.653432 -20.653432 -5.2971641e-09 -2.8778722e-09 -4.5901056e-09 -8.4235145e-09 -20.653432 0 357849 -20.653432 -20.653432 -1.6094605e-09 -9.7477225e-10 -6.8384194e-10 -3.1697672e-09 -20.653432 0 Loop time of 1.75472 on 1 procs for 980 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6523426938 -20.6534318359 -20.6534318359 Force two-norm initial, final = 0.197661 4.51376e-12 Force max component initial, final = 0.190057 4.04284e-12 Final line search alpha, max atom move = 1 4.04284e-12 Iterations, force evaluations = 980 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4563 | 1.4563 | 1.4563 | 0.0 | 82.99 Neigh | 0.030905 | 0.030905 | 0.030905 | 0.0 | 1.76 Comm | 0.06758 | 0.06758 | 0.06758 | 0.0 | 3.85 Output | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.03 Modify | 0.0015631 | 0.0015631 | 0.0015631 | 0.0 | 0.09 Other | | 0.1979 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54305 ave 54305 max 54305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54305 Ave neighs/atom = 468.147 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 : 357849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357849 -20.643211 -20.643211 42.166777 -10.375207 6.8316848 130.04385 -20.643211 0 357900 -20.644003 -20.644003 1.781452 -0.30555374 -1.7553176 7.4052273 -20.644003 0 358000 -20.644037 -20.644037 1.4493872 2.3180433 1.8071505 0.22296774 -20.644037 0 358100 -20.644038 -20.644038 0.019867459 0.0035069638 -0.070537295 0.12663271 -20.644038 0 358200 -20.644038 -20.644038 -0.015757989 -0.014108683 -0.028481939 -0.004683345 -20.644038 0 358300 -20.644038 -20.644038 0.00067963809 0.00036116081 0.00067182053 0.0010059329 -20.644038 0 358400 -20.644038 -20.644038 -7.3276695e-06 0.00018504228 7.2907433e-07 -0.00020775436 -20.644038 0 358500 -20.644038 -20.644038 -1.6421214e-05 -9.6616458e-06 -2.6154294e-05 -1.3447702e-05 -20.644038 0 358600 -20.644038 -20.644038 -7.2018581e-07 -8.2303071e-09 -1.7775412e-07 -1.974573e-06 -20.644038 0 358700 -20.644038 -20.644038 1.4817024e-08 1.7844115e-08 2.0677951e-08 5.9290065e-09 -20.644038 0 358760 -20.644038 -20.644038 -7.5636157e-08 -8.6042929e-08 -6.3474926e-08 -7.7390616e-08 -20.644038 0 Loop time of 2.02913 on 1 procs for 911 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6432107199 -20.6440376695 -20.6440376695 Force two-norm initial, final = 0.172467 1.68881e-10 Force max component initial, final = 0.165941 1.09844e-10 Final line search alpha, max atom move = 1 1.09844e-10 Iterations, force evaluations = 911 1821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6707 | 1.6707 | 1.6707 | 0.0 | 82.33 Neigh | 0.035771 | 0.035771 | 0.035771 | 0.0 | 1.76 Comm | 0.09989 | 0.09989 | 0.09989 | 0.0 | 4.92 Output | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.03 Modify | 0.0016153 | 0.0016153 | 0.0016153 | 0.0 | 0.08 Other | | 0.2207 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54270 ave 54270 max 54270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54270 Ave neighs/atom = 467.845 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358760 -20.635702 -20.635702 34.444495 -10.12242 5.7833218 107.67258 -20.635702 0 358800 -20.636231 -20.636231 -0.74223039 -9.6687564 -0.087427515 7.5294928 -20.636231 0 358900 -20.636275 -20.636275 -0.6947248 -0.98283864 -0.52911673 -0.57221903 -20.636275 0 359000 -20.636276 -20.636276 -0.3432928 -0.69538454 -0.2373426 -0.09715125 -20.636276 0 359100 -20.636276 -20.636276 0.095860001 0.20312447 -0.086356469 0.170812 -20.636276 0 359200 -20.636276 -20.636276 -0.0019692667 -0.0056521232 -0.021562109 0.021306432 -20.636276 0 359242 -20.636276 -20.636276 -0.00016057205 -0.00057112193 0.00019970693 -0.00011030116 -20.636276 0 Loop time of 1.4337 on 1 procs for 482 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6357017398 -20.6362759737 -20.6362759737 Force two-norm initial, final = 0.14297 1.20466e-06 Force max component initial, final = 0.13745 7.29342e-07 Final line search alpha, max atom move = 0.5 3.64671e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2363 | 1.2363 | 1.2363 | 0.0 | 86.23 Neigh | 0.043979 | 0.043979 | 0.043979 | 0.0 | 3.07 Comm | 0.051089 | 0.051089 | 0.051089 | 0.0 | 3.56 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.07 Other | | 0.1011 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54278 ave 54278 max 54278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54278 Ave neighs/atom = 467.914 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 : 359242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359242 -20.629787 -20.629787 27.05917 -8.3716013 4.3244058 85.224706 -20.629787 0 359300 -20.63013 -20.63013 1.2874565 0.28482831 -4.1602559 7.737797 -20.63013 0 359400 -20.630151 -20.630151 0.062986776 0.095308594 0.007099668 0.086552065 -20.630151 0 359500 -20.630151 -20.630151 0.018351064 -0.064423027 0.047422732 0.072053487 -20.630151 0 359600 -20.630151 -20.630151 0.0088134955 0.058150117 0.044432166 -0.076141797 -20.630151 0 359700 -20.630151 -20.630151 0.00071602783 0.011472733 -0.00088996587 -0.0084346839 -20.630151 0 359800 -20.630151 -20.630151 0.014031472 0.022181996 0.0044514266 0.015460993 -20.630151 0 359900 -20.630151 -20.630151 -0.00039546128 0.0016767912 -0.0036993008 0.00083612578 -20.630151 0 359948 -20.630151 -20.630151 -1.3492257e-06 -7.7428734e-07 -3.6068866e-06 3.3349675e-07 -20.630151 0 Loop time of 1.68805 on 1 procs for 706 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6297870104 -20.6301509301 -20.6301509301 Force two-norm initial, final = 0.113167 3.02412e-07 Force max component initial, final = 0.10883 6.74425e-08 Final line search alpha, max atom move = 0.5 3.37212e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3436 | 1.3436 | 1.3436 | 0.0 | 79.60 Neigh | 0.063906 | 0.063906 | 0.063906 | 0.0 | 3.79 Comm | 0.047575 | 0.047575 | 0.047575 | 0.0 | 2.82 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.02 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.06 Other | | 0.2316 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54218 ave 54218 max 54218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54218 Ave neighs/atom = 467.397 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 : 359948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359948 -20.625438 -20.625438 19.603556 -6.8449417 3.0052885 62.650323 -20.625438 0 360000 -20.625626 -20.625626 0.97181469 2.1051095 -0.99481859 1.8051532 -20.625626 0 360100 -20.625638 -20.625638 -0.055220255 -0.021101322 -0.16993186 0.025372417 -20.625638 0 360200 -20.625638 -20.625638 0.044042069 0.06415528 0.002907504 0.065063423 -20.625638 0 360300 -20.625638 -20.625638 6.5245765e-05 -0.00053524634 0.00033416053 0.0003968231 -20.625638 0 360312 -20.625638 -20.625638 8.2693678e-05 3.8768958e-05 0.00012702666 8.2285412e-05 -20.625638 0 Loop time of 0.875583 on 1 procs for 364 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6254381433 -20.6256383347 -20.6256383347 Force two-norm initial, final = 0.0832693 1.16373e-06 Force max component initial, final = 0.0800249 2.10817e-07 Final line search alpha, max atom move = 0.5 1.05408e-07 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66751 | 0.66751 | 0.66751 | 0.0 | 76.24 Neigh | 0.059746 | 0.059746 | 0.059746 | 0.0 | 6.82 Comm | 0.058429 | 0.058429 | 0.058429 | 0.0 | 6.67 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.03 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.06 Other | | 0.08904 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54197 ave 54197 max 54197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54197 Ave neighs/atom = 467.216 Neighbor list builds = 17 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 : 360312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360312 -20.622619 -20.622619 12.888951 -4.3953024 2.1490275 40.913129 -20.622619 0 360400 -20.622701 -20.622701 0.29139192 0.446409 -0.35087837 0.77864513 -20.622701 0 360500 -20.622703 -20.622703 0.46314824 0.41880584 0.54404714 0.42659175 -20.622703 0 360600 -20.622704 -20.622704 0.48250467 0.48013434 0.64715209 0.32022759 -20.622704 0 360700 -20.622705 -20.622705 0.00084107062 -0.0021058814 0.014697731 -0.010068638 -20.622705 0 360800 -20.622705 -20.622705 0.0065251012 0.011151959 0.0015234437 0.0068999012 -20.622705 0 360900 -20.622705 -20.622705 2.8143235e-05 4.9201394e-05 8.233617e-06 2.6994694e-05 -20.622705 0 360986 -20.622705 -20.622705 1.1326408e-07 -1.9787984e-07 2.0226307e-07 3.35409e-07 -20.622705 0 Loop time of 1.26419 on 1 procs for 674 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6226185279 -20.6227051816 -20.6227051816 Force two-norm initial, final = 0.0543692 5.63561e-10 Force max component initial, final = 0.05227 4.28514e-10 Final line search alpha, max atom move = 1 4.28514e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99198 | 0.99198 | 0.99198 | 0.0 | 78.47 Neigh | 0.033222 | 0.033222 | 0.033222 | 0.0 | 2.63 Comm | 0.05898 | 0.05898 | 0.05898 | 0.0 | 4.67 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.02 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.08 Other | | 0.1787 | | | 14.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54265 ave 54265 max 54265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54265 Ave neighs/atom = 467.802 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 : 360986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360986 -20.621297 -20.621297 6.2103222 -1.6130078 1.0530004 19.190974 -20.621297 0 361000 -20.621314 -20.621314 -0.77179011 3.6537813 -3.9573221 -2.0118295 -20.621314 0 361100 -20.621318 -20.621318 -0.01021515 -0.015064957 -0.020764272 0.0051837784 -20.621318 0 361197 -20.621318 -20.621318 -0.00012605725 -0.00015546933 -0.00018655039 -3.6152018e-05 -20.621318 0 Loop time of 0.471595 on 1 procs for 211 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6212971711 -20.6213182412 -20.6213182412 Force two-norm initial, final = 0.0255177 4.77312e-07 Force max component initial, final = 0.0245214 2.3838e-07 Final line search alpha, max atom move = 1 2.3838e-07 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39712 | 0.39712 | 0.39712 | 0.0 | 84.21 Neigh | 0.0036199 | 0.0036199 | 0.0036199 | 0.0 | 0.77 Comm | 0.023844 | 0.023844 | 0.023844 | 0.0 | 5.06 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.06 Other | | 0.04667 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54258 ave 54258 max 54258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54258 Ave neighs/atom = 467.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361197 -20.621465 -20.621465 -0.4033308 0.46601055 0.047873298 -1.7238762 -20.621465 0 361200 -20.621467 -20.621467 0.61310127 -2.4565158 4.2792442 0.016575412 -20.621467 0 361300 -20.621467 -20.621467 -0.00088900792 -0.010872819 0.001692477 0.0065133186 -20.621467 0 361400 -20.621467 -20.621467 -0.00028277009 0.00011307393 0.00017173821 -0.0011331224 -20.621467 0 361500 -20.621467 -20.621467 1.4182423e-05 -9.8171642e-05 -0.00030039049 0.0004411094 -20.621467 0 361522 -20.621467 -20.621467 4.3971942e-07 -2.0078263e-05 -4.9247323e-05 7.0644744e-05 -20.621467 0 Loop time of 1.03598 on 1 procs for 325 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6214654618 -20.6214673766 -20.6214673766 Force two-norm initial, final = 0.00302964 1.24259e-07 Force max component initial, final = 0.00220284 9.02729e-08 Final line search alpha, max atom move = 1 9.02729e-08 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88923 | 0.88923 | 0.88923 | 0.0 | 85.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041386 | 0.041386 | 0.041386 | 0.0 | 3.99 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.05 Other | | 0.1047 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54259 ave 54259 max 54259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54259 Ave neighs/atom = 467.75 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 : 361522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361522 -20.623123 -20.623123 -7.0392109 2.3456265 -1.0372276 -22.426032 -20.623123 0 361600 -20.62315 -20.62315 0.89937632 1.6735354 0.84212771 0.18246585 -20.62315 0 361700 -20.623151 -20.623151 0.06665974 -0.28810926 0.15649829 0.3315902 -20.623151 0 361800 -20.623151 -20.623151 0.0013498205 0.25197659 -0.066093366 -0.18183376 -20.623151 0 361900 -20.623151 -20.623151 -0.10924179 -0.01805431 -0.07416427 -0.23550679 -20.623151 0 362000 -20.623151 -20.623151 -6.4324293e-05 -9.5084823e-05 -0.00014799994 5.0111884e-05 -20.623151 0 362008 -20.623151 -20.623151 2.8288401e-05 -1.214705e-05 -1.3273807e-05 0.00011028606 -20.623151 0 Loop time of 1.12893 on 1 procs for 486 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6231227024 -20.623151323 -20.623151323 Force two-norm initial, final = 0.0298179 4.84736e-07 Force max component initial, final = 0.0286568 1.40927e-07 Final line search alpha, max atom move = 0.5 7.04637e-08 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96491 | 0.96491 | 0.96491 | 0.0 | 85.47 Neigh | 0.025524 | 0.025524 | 0.025524 | 0.0 | 2.26 Comm | 0.033324 | 0.033324 | 0.033324 | 0.0 | 2.95 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.07 Other | | 0.1042 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54262 ave 54262 max 54262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54262 Ave neighs/atom = 467.776 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 : 362008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362008 -20.626284 -20.626284 -13.141493 4.7400109 -2.0251461 -42.139344 -20.626284 0 362100 -20.626384 -20.626384 0.03398621 0.096955213 0.12747326 -0.12246984 -20.626384 0 362200 -20.626384 -20.626384 0.060543599 0.068045349 0.034160096 0.079425353 -20.626384 0 362300 -20.626384 -20.626384 0.060361086 -0.045758508 0.12653925 0.10030251 -20.626384 0 362400 -20.626384 -20.626384 -0.0075841435 0.012360574 0.0097234101 -0.044836415 -20.626384 0 362500 -20.626384 -20.626384 -0.014349683 -0.017423295 -0.021210465 -0.0044152903 -20.626384 0 362600 -20.626384 -20.626384 0.0033462515 0.00054900535 0.0002486657 0.0092410836 -20.626384 0 362700 -20.626384 -20.626384 0.0033374811 0.0067376966 0.0046181324 -0.0013433857 -20.626384 0 362800 -20.626384 -20.626384 -0.00039546956 0.00057851584 0.00036020374 -0.0021251283 -20.626384 0 362900 -20.626384 -20.626384 3.2918395e-06 1.2220471e-05 -1.2247213e-06 -1.1202307e-06 -20.626384 0 363000 -20.626384 -20.626384 3.5154125e-07 1.0605318e-06 -8.0008644e-07 7.9417834e-07 -20.626384 0 363009 -20.626384 -20.626384 -7.2606036e-07 -1.1357756e-06 -1.8208839e-06 7.7847844e-07 -20.626384 0 Loop time of 2.31796 on 1 procs for 1001 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6262842279 -20.6263836475 -20.6263836475 Force two-norm initial, final = 0.0560218 2.96708e-09 Force max component initial, final = 0.053843 2.3263e-09 Final line search alpha, max atom move = 1 2.3263e-09 Iterations, force evaluations = 1001 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9172 | 1.9172 | 1.9172 | 0.0 | 82.71 Neigh | 0.0099864 | 0.0099864 | 0.0099864 | 0.0 | 0.43 Comm | 0.10397 | 0.10397 | 0.10397 | 0.0 | 4.49 Output | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.02 Modify | 0.0015051 | 0.0015051 | 0.0015051 | 0.0 | 0.06 Other | | 0.2848 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54242 ave 54242 max 54242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54242 Ave neighs/atom = 467.603 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 : 363009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363009 -20.630979 -20.630979 -19.454674 6.0702663 -2.9430392 -61.491248 -20.630979 0 363100 -20.631185 -20.631185 1.5396721 1.1924406 2.3082966 1.1182791 -20.631185 0 363200 -20.631191 -20.631191 -0.29297547 -1.0729557 0.46103355 -0.26700425 -20.631191 0 363300 -20.631193 -20.631193 -0.30651325 -0.46573818 0.42324846 -0.87705005 -20.631193 0 363400 -20.631193 -20.631193 -0.010493644 0.19990704 0.090245521 -0.32163349 -20.631193 0 363500 -20.631193 -20.631193 0.049067055 0.089173985 0.038714791 0.01931239 -20.631193 0 363600 -20.631193 -20.631193 0.011530237 0.013005634 0.0081148854 0.013470192 -20.631193 0 363700 -20.631193 -20.631193 0.0010639013 -3.5357297e-05 0.0016556117 0.0015714496 -20.631193 0 363715 -20.631193 -20.631193 -1.3122014e-06 5.4141773e-06 -1.9143603e-06 -7.4364213e-06 -20.631193 0 Loop time of 1.89813 on 1 procs for 706 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6309792742 -20.6311932377 -20.6311932377 Force two-norm initial, final = 0.0816236 3.2433e-07 Force max component initial, final = 0.0785582 6.05573e-08 Final line search alpha, max atom move = 0.5 3.02787e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6592 | 1.6592 | 1.6592 | 0.0 | 87.41 Neigh | 0.037718 | 0.037718 | 0.037718 | 0.0 | 1.99 Comm | 0.051406 | 0.051406 | 0.051406 | 0.0 | 2.71 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.02 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.06 Other | | 0.1483 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54227 ave 54227 max 54227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54227 Ave neighs/atom = 467.474 Neighbor list builds = 19 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 : 363715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363715 -20.637246 -20.637246 -25.841465 7.2363367 -4.273439 -80.487293 -20.637246 0 363800 -20.637614 -20.637614 -1.5965553 -2.8660715 0.83992686 -2.7635213 -20.637614 0 363900 -20.637616 -20.637616 0.26686571 -0.43180993 0.91519622 0.31721084 -20.637616 0 364000 -20.637617 -20.637617 -0.28096652 -0.107321 -0.25386312 -0.48171544 -20.637617 0 364100 -20.637617 -20.637617 -0.27812396 -0.39764086 -0.28652699 -0.15020401 -20.637617 0 364200 -20.637617 -20.637617 -0.018087967 -0.031316607 -0.015870354 -0.0070769405 -20.637617 0 364300 -20.637617 -20.637617 -0.00024156552 -0.00070411362 0.00032432599 -0.00034490891 -20.637617 0 364400 -20.637617 -20.637617 -5.8943055e-05 6.1358711e-05 -0.00011022921 -0.00012795867 -20.637617 0 364500 -20.637617 -20.637617 -4.6102761e-06 -1.6664312e-06 -1.3425558e-05 1.2611608e-06 -20.637617 0 364600 -20.637617 -20.637617 3.4960725e-06 -3.9670201e-06 6.3574185e-06 8.097819e-06 -20.637617 0 364700 -20.637617 -20.637617 2.2602107e-07 3.2817552e-07 3.620028e-08 3.1368742e-07 -20.637617 0 364775 -20.637617 -20.637617 -5.6160082e-09 -4.9581623e-10 -1.6490854e-08 1.3864548e-10 -20.637617 0 Loop time of 3.12069 on 1 procs for 1060 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.637246043 -20.6376174681 -20.6376174681 Force two-norm initial, final = 0.106764 2.74802e-11 Force max component initial, final = 0.102804 2.10579e-11 Final line search alpha, max atom move = 1 2.10579e-11 Iterations, force evaluations = 1060 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6424 | 2.6424 | 2.6424 | 0.0 | 84.67 Neigh | 0.025551 | 0.025551 | 0.025551 | 0.0 | 0.82 Comm | 0.089701 | 0.089701 | 0.089701 | 0.0 | 2.87 Output | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.01 Modify | 0.0017302 | 0.0017302 | 0.0017302 | 0.0 | 0.06 Other | | 0.361 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54292 ave 54292 max 54292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54292 Ave neighs/atom = 468.034 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 : 364775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364775 -20.645115 -20.645115 -31.581918 8.3138982 -5.0104265 -98.049226 -20.645115 0 364800 -20.645616 -20.645616 -0.65309888 -2.5548773 6.8338586 -6.238278 -20.645616 0 364900 -20.64568 -20.64568 -0.042437018 -0.055441106 -0.087577383 0.015707434 -20.64568 0 365000 -20.64568 -20.64568 0.005505739 0.029199954 -0.0063625542 -0.0063201825 -20.64568 0 365100 -20.64568 -20.64568 0.021988009 0.010378225 0.015408393 0.040177411 -20.64568 0 365200 -20.64568 -20.64568 -0.014840011 -0.017170921 -0.013286065 -0.014063046 -20.64568 0 365300 -20.64568 -20.64568 0.01101895 0.0080308962 0.011380623 0.01364533 -20.64568 0 365400 -20.64568 -20.64568 -0.0026102319 -0.0021885534 -0.0012742334 -0.0043679089 -20.64568 0 365500 -20.64568 -20.64568 -0.001081198 -0.0010911751 -0.00093105656 -0.0012213624 -20.64568 0 365600 -20.64568 -20.64568 0.00052601751 0.00013792243 2.3318832e-05 0.0014168113 -20.64568 0 365700 -20.64568 -20.64568 -0.00040182806 0.00064859995 -0.00032948299 -0.0015246011 -20.64568 0 365800 -20.64568 -20.64568 2.0627779e-05 9.8248127e-05 -0.00021751957 0.00018115478 -20.64568 0 365837 -20.64568 -20.64568 1.0581404e-07 1.3395675e-05 1.1571584e-06 -1.4235391e-05 -20.64568 0 Loop time of 3.02216 on 1 procs for 1062 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6451150676 -20.6456800767 -20.6456800767 Force two-norm initial, final = 0.130029 6.50114e-08 Force max component initial, final = 0.1252 1.81774e-08 Final line search alpha, max atom move = 0.5 9.08871e-09 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4856 | 2.4856 | 2.4856 | 0.0 | 82.24 Neigh | 0.050794 | 0.050794 | 0.050794 | 0.0 | 1.68 Comm | 0.10281 | 0.10281 | 0.10281 | 0.0 | 3.40 Output | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.02 Modify | 0.0020258 | 0.0020258 | 0.0020258 | 0.0 | 0.07 Other | | 0.3802 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54306 ave 54306 max 54306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54306 Ave neighs/atom = 468.155 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 : 365837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365837 -20.654582 -20.654582 -37.24604 8.7895371 -6.0454194 -114.48224 -20.654582 0 365900 -20.655332 -20.655332 -6.5529117 -2.2067703 -19.067539 1.6155746 -20.655332 0 366000 -20.655365 -20.655365 0.072412322 0.068210759 -0.057508538 0.20653474 -20.655365 0 366100 -20.655367 -20.655367 0.19296041 0.23096712 0.10511827 0.24279583 -20.655367 0 366200 -20.655367 -20.655367 -0.36706857 -0.38578905 -0.36623195 -0.34918472 -20.655367 0 366300 -20.655367 -20.655367 -6.1242485e-05 0.00021051888 -0.0013784353 0.000984189 -20.655367 0 366400 -20.655367 -20.655367 -2.0956075e-05 -7.968741e-05 1.0965134e-05 5.8540498e-06 -20.655367 0 366500 -20.655367 -20.655367 -2.4962723e-07 -2.1511368e-07 -8.4221325e-07 3.0844526e-07 -20.655367 0 366563 -20.655367 -20.655367 -7.6212826e-10 6.9634666e-11 -2.5032999e-09 1.4728044e-10 -20.655367 0 Loop time of 1.45926 on 1 procs for 726 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6545821832 -20.6553674026 -20.6553674026 Force two-norm initial, final = 0.151764 4.00591e-11 Force max component initial, final = 0.146132 8.23896e-12 Final line search alpha, max atom move = 0.5 4.11948e-12 Iterations, force evaluations = 726 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.124 | 1.124 | 1.124 | 0.0 | 77.03 Neigh | 0.073937 | 0.073937 | 0.073937 | 0.0 | 5.07 Comm | 0.096854 | 0.096854 | 0.096854 | 0.0 | 6.64 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.02 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.08 Other | | 0.163 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54345 ave 54345 max 54345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54345 Ave neighs/atom = 468.491 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 : 366563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366563 -20.665549 -20.665549 -42.0907 9.0262148 -6.280948 -129.01737 -20.665549 0 366600 -20.666485 -20.666485 4.3127527 4.2518415 5.0893255 3.597091 -20.666485 0 366700 -20.666558 -20.666558 -1.1080315 -0.81221936 -1.7369828 -0.77489233 -20.666558 0 366800 -20.666559 -20.666559 -0.29266221 -0.58866019 0.050040325 -0.33936678 -20.666559 0 366900 -20.666559 -20.666559 -0.063950576 0.0067171831 -0.16819139 -0.030377516 -20.666559 0 367000 -20.666559 -20.666559 0.014054951 0.041825229 0.010871768 -0.010532144 -20.666559 0 367100 -20.666559 -20.666559 -0.0004889552 -0.00052278099 -0.00028283045 -0.00066125416 -20.666559 0 367200 -20.666559 -20.666559 2.3446075e-05 6.6866459e-06 -6.8977953e-05 0.00013262953 -20.666559 0 367269 -20.666559 -20.666559 6.0606871e-09 5.9749663e-08 -7.5163161e-09 -3.4051285e-08 -20.666559 0 Loop time of 2.36175 on 1 procs for 706 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6655493092 -20.6665588381 -20.6665588381 Force two-norm initial, final = 0.1709 8.78512e-09 Force max component initial, final = 0.164619 2.09747e-09 Final line search alpha, max atom move = 0.5 1.04873e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8727 | 1.8727 | 1.8727 | 0.0 | 79.29 Neigh | 0.045799 | 0.045799 | 0.045799 | 0.0 | 1.94 Comm | 0.077864 | 0.077864 | 0.077864 | 0.0 | 3.30 Output | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.02 Modify | 0.016908 | 0.016908 | 0.016908 | 0.0 | 0.72 Other | | 0.348 | | | 14.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54393 ave 54393 max 54393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54393 Ave neighs/atom = 468.905 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 : 367269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367269 -20.677741 -20.677741 -45.461887 7.7940771 -6.5543533 -137.62538 -20.677741 0 367300 -20.678808 -20.678808 -3.8165714 14.667978 -31.729023 5.6113304 -20.678808 0 367400 -20.678924 -20.678924 -0.94384716 -1.144178 1.2056596 -2.8930231 -20.678924 0 367500 -20.678926 -20.678926 0.085201957 0.3147237 -0.073578938 0.014461105 -20.678926 0 367600 -20.678926 -20.678926 0.19202343 0.25468253 0.33491862 -0.013530844 -20.678926 0 367700 -20.678926 -20.678926 0.048597573 -0.0022300414 0.069483445 0.078539316 -20.678926 0 367800 -20.678926 -20.678926 0.0031470276 0.0067482168 -0.0097865612 0.012479427 -20.678926 0 367900 -20.678926 -20.678926 1.4607258e-05 -6.4826953e-05 0.00030428261 -0.00019563389 -20.678926 0 367975 -20.678926 -20.678926 1.5093392e-08 -5.9499918e-07 2.9467718e-07 3.4560218e-07 -20.678926 0 Loop time of 1.2089 on 1 procs for 706 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6777407723 -20.6789260686 -20.6789260686 Force two-norm initial, final = 0.182292 1.93972e-08 Force max component initial, final = 0.175522 4.77611e-09 Final line search alpha, max atom move = 0.5 2.38805e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9553 | 0.9553 | 0.9553 | 0.0 | 79.02 Neigh | 0.079821 | 0.079821 | 0.079821 | 0.0 | 6.60 Comm | 0.046386 | 0.046386 | 0.046386 | 0.0 | 3.84 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.03 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.08 Other | | 0.1261 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54425 ave 54425 max 54425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54425 Ave neighs/atom = 469.181 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 : 367975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367975 -20.690574 -20.690574 -46.385686 6.1634814 -5.7590973 -139.56144 -20.690574 0 368000 -20.691682 -20.691682 -0.55271112 -9.652227 2.6404926 5.3536011 -20.691682 0 368100 -20.691818 -20.691818 0.042651495 0.072627395 -0.028263423 0.083590513 -20.691818 0 368200 -20.691819 -20.691819 0.015246465 0.036628836 -0.0069273655 0.016037925 -20.691819 0 368300 -20.691819 -20.691819 0.050224958 0.01214887 0.093091493 0.045434512 -20.691819 0 368400 -20.691819 -20.691819 -0.025619185 -0.014837652 -0.057532344 -0.0044875577 -20.691819 0 368500 -20.691819 -20.691819 -0.0013373285 -0.0092992759 0.00041158616 0.0048757042 -20.691819 0 368600 -20.691819 -20.691819 2.2275088e-06 0.00047232532 -0.0016654996 0.0011998568 -20.691819 0 368700 -20.691819 -20.691819 -0.00025675287 5.029281e-05 -0.00012768219 -0.00069286922 -20.691819 0 368800 -20.691819 -20.691819 -7.5732508e-05 -4.0125201e-05 -7.1246489e-05 -0.00011582583 -20.691819 0 368900 -20.691819 -20.691819 -2.4856908e-05 -2.5012732e-05 -2.4431525e-05 -2.5126468e-05 -20.691819 0 369000 -20.691819 -20.691819 -6.0129529e-06 -8.8955182e-06 -6.2643874e-06 -2.878953e-06 -20.691819 0 369034 -20.691819 -20.691819 3.7563922e-06 3.9172501e-06 3.8064837e-06 3.5454428e-06 -20.691819 0 Loop time of 2.47958 on 1 procs for 1059 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6905743662 -20.6918187293 -20.6918187293 Force two-norm initial, final = 0.184807 8.35379e-09 Force max component initial, final = 0.177906 4.99053e-09 Final line search alpha, max atom move = 1 4.99053e-09 Iterations, force evaluations = 1059 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.035 | 2.035 | 2.035 | 0.0 | 82.07 Neigh | 0.041178 | 0.041178 | 0.041178 | 0.0 | 1.66 Comm | 0.086711 | 0.086711 | 0.086711 | 0.0 | 3.50 Output | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.02 Modify | 0.0017464 | 0.0017464 | 0.0017464 | 0.0 | 0.07 Other | | 0.3145 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54457 ave 54457 max 54457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54457 Ave neighs/atom = 469.457 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 : 369034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369034 -20.703 -20.703 -44.476188 2.833506 -4.5103412 -131.75173 -20.703 0 369100 -20.704087 -20.704087 -0.089664871 0.63209293 -2.7774853 1.8763978 -20.704087 0 369200 -20.704111 -20.704111 -0.0052691245 -0.06505607 0.092105283 -0.042856587 -20.704111 0 369300 -20.704111 -20.704111 -0.079778468 -0.022153466 -0.076885311 -0.14029663 -20.704111 0 369400 -20.704111 -20.704111 0.09633607 -0.051528682 0.39651694 -0.055980049 -20.704111 0 369500 -20.704111 -20.704111 -0.0017693037 -0.00089888675 0.0045748291 -0.0089838534 -20.704111 0 369594 -20.704111 -20.704111 0.00094916962 -0.0094943328 0.001071763 0.011270079 -20.704111 0 Loop time of 1.0252 on 1 procs for 560 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7030002733 -20.7041111204 -20.7041111204 Force two-norm initial, final = 0.174313 1.92535e-05 Force max component initial, final = 0.167871 1.43608e-05 Final line search alpha, max atom move = 1 1.43608e-05 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85591 | 0.85591 | 0.85591 | 0.0 | 83.49 Neigh | 0.031576 | 0.031576 | 0.031576 | 0.0 | 3.08 Comm | 0.04059 | 0.04059 | 0.04059 | 0.0 | 3.96 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.03 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.08 Other | | 0.09599 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54497 ave 54497 max 54497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54497 Ave neighs/atom = 469.802 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 : 369594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369594 -20.713438 -20.713438 -36.328241 -1.2418742 -1.1918438 -106.551 -20.713438 0 369600 -20.713939 -20.713939 -9.9172709 -13.862695 -17.372622 1.4835046 -20.713939 0 369700 -20.714172 -20.714172 0.44516473 2.2133056 -2.7063543 1.8285429 -20.714172 0 369800 -20.714176 -20.714176 0.59762261 0.80610465 0.020853428 0.96590975 -20.714176 0 369900 -20.714177 -20.714177 -0.58601102 -0.56460813 -1.0853304 -0.10809454 -20.714177 0 370000 -20.714178 -20.714178 -0.013397058 -0.012197947 -0.0073691735 -0.020624052 -20.714178 0 370100 -20.714178 -20.714178 0.00035907999 0.007530344 -0.0062804127 -0.00017269135 -20.714178 0 370200 -20.714178 -20.714178 3.1397807e-06 -1.3490957e-05 4.3996603e-05 -2.1086305e-05 -20.714178 0 370300 -20.714178 -20.714178 -1.5963189e-07 -1.2774512e-07 -2.4142106e-07 -1.0972949e-07 -20.714178 0 370400 -20.714178 -20.714178 2.0669019e-07 1.7571767e-07 1.7509217e-07 2.6926074e-07 -20.714178 0 370428 -20.714178 -20.714178 8.2877958e-09 5.0651269e-09 5.7553057e-08 -3.7754797e-08 -20.714178 0 Loop time of 1.40075 on 1 procs for 834 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 = -20.7134380613 -20.7141777292 -20.7141777292 Force two-norm initial, final = 0.141062 1.42882e-10 Force max component initial, final = 0.135702 7.32759e-11 Final line search alpha, max atom move = 1 7.32759e-11 Iterations, force evaluations = 834 1667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1742 | 1.1742 | 1.1742 | 0.0 | 83.83 Neigh | 0.029009 | 0.029009 | 0.029009 | 0.0 | 2.07 Comm | 0.05378 | 0.05378 | 0.05378 | 0.0 | 3.84 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.03 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.08 Other | | 0.1423 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54545 ave 54545 max 54545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54545 Ave neighs/atom = 470.216 Neighbor list builds = 25 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 : 370428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370428 -20.71995 -20.71995 -22.301542 -5.7629964 3.3841972 -64.525828 -20.71995 0 370500 -20.720219 -20.720219 -0.60026099 -0.25501704 -0.6189613 -0.92680464 -20.720219 0 370600 -20.720226 -20.720226 -0.16944004 -0.44273041 0.021634469 -0.087224185 -20.720226 0 370700 -20.720227 -20.720227 -0.023365758 -0.13861065 0.068208305 0.00030507237 -20.720227 0 370800 -20.720227 -20.720227 -0.023741654 -0.078599672 -0.084823986 0.092198697 -20.720227 0 370900 -20.720227 -20.720227 0.0046404453 0.0072007209 0.004228012 0.002492603 -20.720227 0 371000 -20.720227 -20.720227 -3.9898405e-05 -0.00011338423 9.6345909e-05 -0.0001026569 -20.720227 0 371100 -20.720227 -20.720227 -3.3082925e-05 -2.8594147e-05 -4.7557153e-05 -2.3097474e-05 -20.720227 0 371134 -20.720227 -20.720227 2.968024e-08 -2.3814105e-06 2.1963005e-06 2.7415065e-07 -20.720227 0 Loop time of 1.46008 on 1 procs for 706 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7199496486 -20.7202267405 -20.7202267405 Force two-norm initial, final = 0.086013 2.79695e-08 Force max component initial, final = 0.0821513 7.40323e-09 Final line search alpha, max atom move = 0.5 3.70162e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2332 | 1.2332 | 1.2332 | 0.0 | 84.46 Neigh | 0.011282 | 0.011282 | 0.011282 | 0.0 | 0.77 Comm | 0.050992 | 0.050992 | 0.050992 | 0.0 | 3.49 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.02 Modify | 0.0012918 | 0.0012918 | 0.0012918 | 0.0 | 0.09 Other | | 0.163 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54562 ave 54562 max 54562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54562 Ave neighs/atom = 470.362 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371134 -20.721042 -20.721042 -3.7272482 -11.07401 8.8919233 -8.9996582 -20.721042 0 371200 -20.721063 -20.721063 -0.22827124 -0.35415077 0.84774803 -1.178411 -20.721063 0 371300 -20.721064 -20.721064 0.50321451 0.34078811 0.68109038 0.48776502 -20.721064 0 371400 -20.721064 -20.721064 0.32303981 0.10875933 0.16396423 0.69639587 -20.721064 0 371500 -20.721065 -20.721065 -0.027354426 0.16015078 -0.21759322 -0.024620841 -20.721065 0 371600 -20.721065 -20.721065 0.0039693427 0.0021753055 -0.0010000767 0.010732799 -20.721065 0 371700 -20.721065 -20.721065 -2.2861661e-05 1.7131676e-05 -1.528221e-05 -7.043445e-05 -20.721065 0 371800 -20.721065 -20.721065 1.6109098e-05 6.4620487e-07 1.3725807e-05 3.3955281e-05 -20.721065 0 371847 -20.721065 -20.721065 -1.6382378e-08 1.1305041e-08 -1.9127863e-08 -4.1324313e-08 -20.721065 0 Loop time of 1.78241 on 1 procs for 713 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7210420673 -20.7210646808 -20.7210646808 Force two-norm initial, final = 0.0224948 7.92742e-10 Force max component initial, final = 0.0140961 1.76354e-10 Final line search alpha, max atom move = 0.5 8.8177e-11 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4521 | 1.4521 | 1.4521 | 0.0 | 81.47 Neigh | 0.0018389 | 0.0018389 | 0.0018389 | 0.0 | 0.10 Comm | 0.067318 | 0.067318 | 0.067318 | 0.0 | 3.78 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.02 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.07 Other | | 0.2597 | | | 14.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54590 ave 54590 max 54590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54590 Ave neighs/atom = 470.603 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 : 371847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371847 -20.716657 -20.716657 16.458201 -14.746972 14.477132 49.644444 -20.716657 0 371900 -20.716809 -20.716809 0.41544492 -0.47127174 0.83910222 0.87850426 -20.716809 0 372000 -20.716812 -20.716812 -0.025511523 -0.29643559 0.63322346 -0.41332243 -20.716812 0 372100 -20.716813 -20.716813 -0.18253493 -0.86234268 0.075830089 0.2389078 -20.716813 0 372200 -20.716814 -20.716814 0.1145675 -1.5152508 0.15655036 1.7024029 -20.716814 0 372300 -20.716814 -20.716814 -0.013478307 0.029758537 -0.042852401 -0.027341058 -20.716814 0 372400 -20.716814 -20.716814 -0.0066746784 0.049781124 -0.11184865 0.042043491 -20.716814 0 372500 -20.716814 -20.716814 -0.040592154 0.028792407 -0.060726483 -0.089842386 -20.716814 0 372600 -20.716814 -20.716814 -0.0023738168 -0.0050130887 -0.0032298506 0.0011214887 -20.716814 0 372700 -20.716814 -20.716814 0.0010454224 0.00018719683 0.0010774139 0.0018716566 -20.716814 0 372800 -20.716814 -20.716814 -2.2458492e-06 7.2344118e-05 -0.00024421014 0.00016512848 -20.716814 0 372900 -20.716814 -20.716814 -3.7868909e-05 -9.732176e-05 -7.9269922e-05 6.2984956e-05 -20.716814 0 373000 -20.716814 -20.716814 5.2552791e-06 -9.712816e-06 8.8247156e-06 1.6653938e-05 -20.716814 0 373100 -20.716814 -20.716814 1.6683925e-07 8.5977135e-08 6.2425977e-07 -2.0971915e-07 -20.716814 0 373119 -20.716814 -20.716814 -9.371272e-08 -1.2080621e-07 -2.1973249e-08 -1.383587e-07 -20.716814 0 Loop time of 2.7476 on 1 procs for 1272 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7166571557 -20.716814201 -20.716814201 Force two-norm initial, final = 0.0710298 2.92155e-10 Force max component initial, final = 0.0631905 1.76104e-10 Final line search alpha, max atom move = 1 1.76104e-10 Iterations, force evaluations = 1272 2542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2888 | 2.2888 | 2.2888 | 0.0 | 83.30 Neigh | 0.020717 | 0.020717 | 0.020717 | 0.0 | 0.75 Comm | 0.1326 | 0.1326 | 0.1326 | 0.0 | 4.83 Output | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.02 Modify | 0.0020664 | 0.0020664 | 0.0020664 | 0.0 | 0.08 Other | | 0.3027 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54553 ave 54553 max 54553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54553 Ave neighs/atom = 470.284 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 : 373119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373119 -20.708296 -20.708296 32.067204 -17.482771 17.717192 95.96719 -20.708296 0 373200 -20.708807 -20.708807 3.9104657 6.2103557 0.44049604 5.0805453 -20.708807 0 373300 -20.708812 -20.708812 0.032058436 0.19957164 0.48623084 -0.58962717 -20.708812 0 373400 -20.708812 -20.708812 -0.54102994 -0.50602946 -0.2593325 -0.85772787 -20.708812 0 373500 -20.708812 -20.708812 0.00496096 -0.13693732 0.045575935 0.10624427 -20.708812 0 373600 -20.708812 -20.708812 0.0094815376 -0.00067444641 0.011590025 0.017529034 -20.708812 0 373700 -20.708812 -20.708812 0.0015166178 0.00019934058 0.0017845082 0.0025660044 -20.708812 0 373754 -20.708812 -20.708812 0.00018644464 -0.00098438199 -0.0011566842 0.0027004001 -20.708812 0 Loop time of 1.28516 on 1 procs for 635 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7082958757 -20.7088123812 -20.7088123812 Force two-norm initial, final = 0.131023 3.98012e-06 Force max component initial, final = 0.12217 3.43748e-06 Final line search alpha, max atom move = 1 3.43748e-06 Iterations, force evaluations = 635 1269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0353 | 1.0353 | 1.0353 | 0.0 | 80.56 Neigh | 0.039962 | 0.039962 | 0.039962 | 0.0 | 3.11 Comm | 0.049544 | 0.049544 | 0.049544 | 0.0 | 3.86 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.03 Modify | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 0.08 Other | | 0.159 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54541 ave 54541 max 54541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54541 Ave neighs/atom = 470.181 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 : 373754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373754 -20.698014 -20.698014 41.642091 -18.161605 19.319088 123.76879 -20.698014 0 373800 -20.698789 -20.698789 -1.3620883 -0.70620792 -2.7740548 -0.6060023 -20.698789 0 373900 -20.698827 -20.698827 -0.16575843 0.29017087 -0.50232577 -0.28512038 -20.698827 0 374000 -20.698827 -20.698827 0.094187015 0.28625308 0.14648082 -0.15017286 -20.698827 0 374100 -20.698827 -20.698827 0.042476473 -0.046170451 0.10967954 0.063920334 -20.698827 0 374200 -20.698827 -20.698827 9.5006846e-05 -0.0014899209 0.00064283799 0.0011321034 -20.698827 0 374300 -20.698827 -20.698827 1.5354826e-05 9.9457705e-05 -0.00019004904 0.00013665581 -20.698827 0 374400 -20.698827 -20.698827 1.1114645e-07 -6.7568004e-07 3.9777166e-07 6.1134772e-07 -20.698827 0 374500 -20.698827 -20.698827 -2.4130157e-08 1.080245e-08 -6.3743538e-08 -1.9449381e-08 -20.698827 0 374548 -20.698827 -20.698827 -5.7927667e-10 -2.3287309e-09 1.3221416e-09 -7.3124069e-10 -20.698827 0 Loop time of 1.90359 on 1 procs for 794 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6980143538 -20.6988269181 -20.6988269181 Force two-norm initial, final = 0.167225 4.55395e-12 Force max component initial, final = 0.157604 2.96683e-12 Final line search alpha, max atom move = 1 2.96683e-12 Iterations, force evaluations = 794 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6112 | 1.6112 | 1.6112 | 0.0 | 84.64 Neigh | 0.025751 | 0.025751 | 0.025751 | 0.0 | 1.35 Comm | 0.080887 | 0.080887 | 0.080887 | 0.0 | 4.25 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.02 Modify | 0.001544 | 0.001544 | 0.001544 | 0.0 | 0.08 Other | | 0.1839 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54486 ave 54486 max 54486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54486 Ave neighs/atom = 469.707 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 : 374548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374548 -20.691308 -20.691308 29.98974 6.3685456 -3.4325062 87.033181 -20.691308 0 374600 -20.691701 -20.691701 10.368615 4.6060396 8.4002651 18.09954 -20.691701 0 374700 -20.691714 -20.691714 0.030673672 -0.28045626 -0.23240098 0.60487826 -20.691714 0 374800 -20.691714 -20.691714 -0.0027955976 -0.0010228008 -0.0045603579 -0.0028036341 -20.691714 0 374900 -20.691714 -20.691714 -5.4049751e-05 5.73325e-05 -0.00013539181 -8.4089937e-05 -20.691714 0 374913 -20.691714 -20.691714 0.00095357367 0.001578638 0.00024449563 0.0010375874 -20.691714 0 Loop time of 0.997577 on 1 procs for 365 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6913082374 -20.6917136999 -20.6917136999 Force two-norm initial, final = 0.115491 2.46582e-06 Force max component initial, final = 0.110864 2.0114e-06 Final line search alpha, max atom move = 1 2.0114e-06 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81749 | 0.81749 | 0.81749 | 0.0 | 81.95 Neigh | 0.047099 | 0.047099 | 0.047099 | 0.0 | 4.72 Comm | 0.029595 | 0.029595 | 0.029595 | 0.0 | 2.97 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.08 Other | | 0.1024 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54462 ave 54462 max 54462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54462 Ave neighs/atom = 469.5 Neighbor list builds = 19 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 : 374913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374913 -20.679869 -20.679869 47.011674 -15.569514 15.986942 140.61759 -20.679869 0 375000 -20.680857 -20.680857 -5.7626574 -2.749242 -12.309697 -2.2290337 -20.680857 0 375100 -20.680864 -20.680864 0.0046140259 -0.022662918 -0.07591471 0.11241971 -20.680864 0 375200 -20.680865 -20.680865 0.061196373 -0.12980109 0.1097847 0.20360551 -20.680865 0 375300 -20.680865 -20.680865 0.0029575045 -0.007745769 -0.0022777071 0.01889599 -20.680865 0 375309 -20.680865 -20.680865 0.0052413351 0.004002872 0.00971093 0.0020102033 -20.680865 0 Loop time of 1.39952 on 1 procs for 396 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.679868548 -20.6808648024 -20.6808648024 Force two-norm initial, final = 0.188033 1.40494e-05 Force max component initial, final = 0.179167 1.23773e-05 Final line search alpha, max atom move = 1 1.23773e-05 Iterations, force evaluations = 396 791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1248 | 1.1248 | 1.1248 | 0.0 | 80.37 Neigh | 0.10652 | 0.10652 | 0.10652 | 0.0 | 7.61 Comm | 0.049304 | 0.049304 | 0.049304 | 0.0 | 3.52 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.05 Other | | 0.1179 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54389 ave 54389 max 54389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54389 Ave neighs/atom = 468.871 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 : 375309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375309 -20.66997 -20.66997 43.243117 -15.265418 14.292326 130.70244 -20.66997 0 375400 -20.67083 -20.67083 -2.3341461 -5.0044446 -2.0524984 0.054504664 -20.67083 0 375500 -20.670835 -20.670835 0.027844064 0.018257678 0.052764053 0.012510462 -20.670835 0 375600 -20.670835 -20.670835 0.023653118 0.029111929 0.055689373 -0.013841949 -20.670835 0 375700 -20.670835 -20.670835 -0.017657148 -0.010984028 -0.019292057 -0.022695359 -20.670835 0 375800 -20.670835 -20.670835 0.004355778 0.0070544502 0.0051368027 0.00087608121 -20.670835 0 375900 -20.670835 -20.670835 -7.6850727e-05 -5.7222494e-05 -0.00010367846 -6.9651223e-05 -20.670835 0 375947 -20.670835 -20.670835 -3.1955874e-05 -4.8117979e-05 -0.00022499113 0.00017724149 -20.670835 0 Loop time of 1.82042 on 1 procs for 638 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6699698671 -20.6708354322 -20.6708354322 Force two-norm initial, final = 0.174838 3.7252e-07 Force max component initial, final = 0.166601 2.86881e-07 Final line search alpha, max atom move = 1 2.86881e-07 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4906 | 1.4906 | 1.4906 | 0.0 | 81.88 Neigh | 0.066706 | 0.066706 | 0.066706 | 0.0 | 3.66 Comm | 0.049309 | 0.049309 | 0.049309 | 0.0 | 2.71 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.02 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.06 Other | | 0.2123 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54271 ave 54271 max 54271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54271 Ave neighs/atom = 467.853 Neighbor list builds = 29 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 : 375947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375947 -20.661446 -20.661446 37.942222 -13.305926 12.084656 115.04794 -20.661446 0 376000 -20.662094 -20.662094 -2.6990871 -6.7768219 -0.18591113 -1.1345281 -20.662094 0 376100 -20.662113 -20.662113 0.58569688 0.58706644 0.32262612 0.84739807 -20.662113 0 376200 -20.662113 -20.662113 0.060362566 0.03465313 0.081683212 0.064751356 -20.662113 0 376300 -20.662113 -20.662113 0.0023244645 -0.051021614 -0.0035626189 0.061557627 -20.662113 0 376400 -20.662113 -20.662113 0.0091787325 0.025753549 0.011773146 -0.0099904983 -20.662113 0 376500 -20.662113 -20.662113 0.0028946509 0.0020963708 0.0035437522 0.0030438296 -20.662113 0 376600 -20.662113 -20.662113 0.00037006905 -9.5317964e-05 -0.00026411666 0.0014696418 -20.662113 0 376653 -20.662113 -20.662113 -8.4021093e-07 -3.8009194e-06 1.0834557e-06 1.9683085e-07 -20.662113 0 Loop time of 2.28654 on 1 procs for 706 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6614458464 -20.6621132464 -20.6621132464 Force two-norm initial, final = 0.153747 3.37357e-07 Force max component initial, final = 0.146703 7.11046e-08 Final line search alpha, max atom move = 0.5 3.55523e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8698 | 1.8698 | 1.8698 | 0.0 | 81.78 Neigh | 0.069803 | 0.069803 | 0.069803 | 0.0 | 3.05 Comm | 0.11052 | 0.11052 | 0.11052 | 0.0 | 4.83 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.02 Modify | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 0.05 Other | | 0.2348 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54219 ave 54219 max 54219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54219 Ave neighs/atom = 467.405 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376653 -20.65446 -20.65446 31.330694 -11.082583 9.7444087 95.330256 -20.65446 0 376700 -20.654903 -20.654903 1.638061 0.98935125 1.5341662 2.3906656 -20.654903 0 376800 -20.654921 -20.654921 -0.057604206 -0.30819232 -0.073343324 0.20872303 -20.654921 0 376900 -20.654921 -20.654921 -0.14961945 -0.074576077 -0.20701875 -0.16726353 -20.654921 0 377000 -20.654921 -20.654921 0.03321385 -0.066979129 0.041238976 0.1253817 -20.654921 0 377100 -20.654921 -20.654921 -0.00052238893 -0.0020200584 0.0021333322 -0.0016804406 -20.654921 0 377200 -20.654921 -20.654921 -0.0018679027 0.00062858405 -0.0017525078 -0.0044797844 -20.654921 0 377300 -20.654921 -20.654921 -0.00014197362 -0.0001596431 -0.00012056539 -0.00014571239 -20.654921 0 377359 -20.654921 -20.654921 -8.4757624e-08 -1.3334535e-06 -6.6889047e-07 1.7480711e-06 -20.654921 0 Loop time of 2.24071 on 1 procs for 706 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6544597194 -20.6549210539 -20.6549210539 Force two-norm initial, final = 0.127343 8.29133e-08 Force max component initial, final = 0.121602 2.03943e-08 Final line search alpha, max atom move = 0.5 1.01972e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.732 | 1.732 | 1.732 | 0.0 | 77.30 Neigh | 0.061428 | 0.061428 | 0.061428 | 0.0 | 2.74 Comm | 0.080872 | 0.080872 | 0.080872 | 0.0 | 3.61 Output | 0.004395 | 0.004395 | 0.004395 | 0.0 | 0.20 Modify | 0.001482 | 0.001482 | 0.001482 | 0.0 | 0.07 Other | | 0.3605 | | | 16.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54206 ave 54206 max 54206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54206 Ave neighs/atom = 467.293 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 : 377359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377359 -20.64907 -20.64907 24.267159 -9.1524929 7.4776369 74.476333 -20.64907 0 377400 -20.64934 -20.64934 -2.3075281 0.32366505 -1.4208317 -5.8254178 -20.64934 0 377500 -20.649352 -20.649352 -0.39924865 -0.2792418 -0.62278888 -0.29571527 -20.649352 0 377600 -20.649352 -20.649352 -5.0840008e-05 -0.010003778 0.0068629761 0.0029882819 -20.649352 0 377700 -20.649352 -20.649352 -0.011948983 -0.019458805 -0.004159009 -0.012229135 -20.649352 0 377800 -20.649352 -20.649352 -0.0005969275 0.0045642951 -0.0064296782 7.4600556e-05 -20.649352 0 377900 -20.649352 -20.649352 -0.00041479375 -0.0027507569 0.0015889913 -8.2615625e-05 -20.649352 0 378000 -20.649352 -20.649352 -0.00071891062 0.0019402702 -0.0025076078 -0.0015893942 -20.649352 0 378100 -20.649352 -20.649352 0.00035528536 0.0041662824 0.00052049133 -0.0036209176 -20.649352 0 378200 -20.649352 -20.649352 0.00067558009 0.0010096216 0.00061357229 0.00040354636 -20.649352 0 378300 -20.649352 -20.649352 0.00027719984 -0.00015322492 0.00021487368 0.00076995077 -20.649352 0 378345 -20.649352 -20.649352 0.00045199958 0.00060416026 0.00074744158 4.396906e-06 -20.649352 0 Loop time of 2.18589 on 1 procs for 986 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6490697913 -20.6493517084 -20.6493517084 Force two-norm initial, final = 0.0994783 1.26421e-06 Force max component initial, final = 0.0950289 9.53909e-07 Final line search alpha, max atom move = 1 9.53909e-07 Iterations, force evaluations = 986 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7768 | 1.7768 | 1.7768 | 0.0 | 81.29 Neigh | 0.038026 | 0.038026 | 0.038026 | 0.0 | 1.74 Comm | 0.1207 | 0.1207 | 0.1207 | 0.0 | 5.52 Output | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.03 Modify | 0.0016243 | 0.0016243 | 0.0016243 | 0.0 | 0.07 Other | | 0.248 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54185 ave 54185 max 54185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54185 Ave neighs/atom = 467.112 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 : 378345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378345 -20.645288 -20.645288 16.647964 -6.8221814 5.0574154 51.708657 -20.645288 0 378400 -20.645427 -20.645427 0.37121314 -2.8133717 3.1438047 0.78320647 -20.645427 0 378500 -20.645429 -20.645429 -0.1811729 -0.36089271 -0.10453688 -0.078089115 -20.645429 0 378600 -20.645429 -20.645429 -0.040617772 -0.015008046 -0.065989229 -0.040856039 -20.645429 0 378700 -20.645429 -20.645429 0.01609711 0.012669447 0.018486223 0.01713566 -20.645429 0 378720 -20.645429 -20.645429 -0.0017206922 -0.0010382058 -0.00059464526 -0.0035292257 -20.645429 0 Loop time of 0.815297 on 1 procs for 375 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6452883669 -20.6454291868 -20.6454291868 Force two-norm initial, final = 0.0691763 5.16003e-06 Force max component initial, final = 0.0659938 4.50419e-06 Final line search alpha, max atom move = 1 4.50419e-06 Iterations, force evaluations = 375 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65795 | 0.65795 | 0.65795 | 0.0 | 80.70 Neigh | 0.016867 | 0.016867 | 0.016867 | 0.0 | 2.07 Comm | 0.026005 | 0.026005 | 0.026005 | 0.0 | 3.19 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.03 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.07 Other | | 0.1137 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54113 ave 54113 max 54113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54113 Ave neighs/atom = 466.491 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 : 378720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378720 -20.643106 -20.643106 10.097348 -3.5360023 3.2225591 30.605488 -20.643106 0 378800 -20.643155 -20.643155 -0.0023729057 0.022162118 -0.053622041 0.024341206 -20.643155 0 378900 -20.643155 -20.643155 0.07014523 0.2393581 -0.15946773 0.13054531 -20.643155 0 379000 -20.643155 -20.643155 -0.070396946 -0.037012705 -0.080745222 -0.09343291 -20.643155 0 379100 -20.643155 -20.643155 -0.01597927 -0.044540242 0.037686592 -0.041084161 -20.643155 0 379200 -20.643155 -20.643155 0.0053698551 0.01030919 0.010027311 -0.0042269357 -20.643155 0 379213 -20.643155 -20.643155 0.00094930686 0.00039617196 0.0014073502 0.0010443985 -20.643155 0 Loop time of 1.36007 on 1 procs for 493 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6431056102 -20.6431553175 -20.6431553175 Force two-norm initial, final = 0.0408731 2.43961e-06 Force max component initial, final = 0.0390671 1.79661e-06 Final line search alpha, max atom move = 1 1.79661e-06 Iterations, force evaluations = 493 985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0605 | 1.0605 | 1.0605 | 0.0 | 77.97 Neigh | 0.008898 | 0.008898 | 0.008898 | 0.0 | 0.65 Comm | 0.062871 | 0.062871 | 0.062871 | 0.0 | 4.62 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.06 Other | | 0.2268 | | | 16.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54115 ave 54115 max 54115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54115 Ave neighs/atom = 466.509 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 : 379213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379213 -20.642512 -20.642512 2.7236067 -1.0197553 0.9119886 8.2785867 -20.642512 0 379300 -20.642518 -20.642518 0.21425919 0.28536766 0.46429073 -0.10688083 -20.642518 0 379400 -20.642518 -20.642518 0.050538574 0.11236848 -0.041127328 0.080374569 -20.642518 0 379500 -20.642518 -20.642518 0.022618786 0.036348262 0.040277355 -0.0087692587 -20.642518 0 379600 -20.642518 -20.642518 -0.00051516466 0.0010534072 -0.0020931142 -0.00050578695 -20.642518 0 379700 -20.642518 -20.642518 0.0004700311 -0.0038030251 0.0020135207 0.0031995977 -20.642518 0 379793 -20.642518 -20.642518 -3.8921363e-06 9.3069784e-05 -0.00014489891 4.0152714e-05 -20.642518 0 Loop time of 1.57378 on 1 procs for 580 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6425119572 -20.6425177263 -20.6425177263 Force two-norm initial, final = 0.011268 3.86374e-07 Force max component initial, final = 0.0105685 1.84983e-07 Final line search alpha, max atom move = 1 1.84983e-07 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3308 | 1.3308 | 1.3308 | 0.0 | 84.56 Neigh | 0.0055752 | 0.0055752 | 0.0055752 | 0.0 | 0.35 Comm | 0.044133 | 0.044133 | 0.044133 | 0.0 | 2.80 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.02 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.06 Other | | 0.192 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54117 ave 54117 max 54117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54117 Ave neighs/atom = 466.526 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 : 379793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379793 -20.643504 -20.643504 -4.0831311 1.9316491 -1.4160223 -12.76502 -20.643504 0 379800 -20.643511 -20.643511 0.71690093 1.0818765 -1.0534269 2.1222532 -20.643511 0 379900 -20.643514 -20.643514 0.16512382 -0.18034758 -0.33063988 1.0063589 -20.643514 0 380000 -20.643514 -20.643514 -0.14631137 -0.29459532 -0.11898955 -0.025349261 -20.643514 0 380100 -20.643514 -20.643514 0.015834779 -0.10771851 0.15458148 0.00064136532 -20.643514 0 380200 -20.643514 -20.643514 -0.088985443 -0.084180627 -0.062689901 -0.1200858 -20.643514 0 380300 -20.643514 -20.643514 -0.00085142855 -0.00057944551 -0.00043549093 -0.0015393492 -20.643514 0 380389 -20.643514 -20.643514 3.0477645e-05 0.00010593653 1.8413157e-05 -3.2916751e-05 -20.643514 0 Loop time of 2.08996 on 1 procs for 596 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6435035465 -20.6435140929 -20.6435140929 Force two-norm initial, final = 0.0172207 5.61965e-07 Force max component initial, final = 0.0162963 1.35236e-07 Final line search alpha, max atom move = 1 1.35236e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7113 | 1.7113 | 1.7113 | 0.0 | 81.88 Neigh | 0.0027411 | 0.0027411 | 0.0027411 | 0.0 | 0.13 Comm | 0.087767 | 0.087767 | 0.087767 | 0.0 | 4.20 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.02 Modify | 0.0012352 | 0.0012352 | 0.0012352 | 0.0 | 0.06 Other | | 0.2866 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54275 ave 54275 max 54275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54275 Ave neighs/atom = 467.888 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 : 380389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380389 -20.646083 -20.646083 -10.83404 4.2605387 -3.2914206 -33.471238 -20.646083 0 380400 -20.646133 -20.646133 -1.4614809 0.89042382 -2.931125 -2.3437416 -20.646133 0 380500 -20.646146 -20.646146 0.24178271 0.51530389 0.074312389 0.13573185 -20.646146 0 380600 -20.646146 -20.646146 0.11202834 -0.053936586 0.1800746 0.20994701 -20.646146 0 380700 -20.646146 -20.646146 0.074210507 0.1554665 0.041452453 0.025712572 -20.646146 0 380800 -20.646146 -20.646146 -0.0019227431 -0.00058098366 -0.0042423667 -0.00094487889 -20.646146 0 380900 -20.646146 -20.646146 0.0047743058 0.0027023668 0.0088848562 0.0027356944 -20.646146 0 381000 -20.646146 -20.646146 9.8590429e-05 0.00034248624 0.00012793531 -0.00017465026 -20.646146 0 381042 -20.646146 -20.646146 4.7169092e-05 8.8820677e-05 0.00014334194 -9.0655342e-05 -20.646146 0 Loop time of 2.34187 on 1 procs for 653 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6460834245 -20.646146159 -20.646146159 Force two-norm initial, final = 0.0447189 2.46345e-07 Force max component initial, final = 0.0427288 1.82969e-07 Final line search alpha, max atom move = 1 1.82969e-07 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.881 | 1.881 | 1.881 | 0.0 | 80.32 Neigh | 0.037271 | 0.037271 | 0.037271 | 0.0 | 1.59 Comm | 0.10835 | 0.10835 | 0.10835 | 0.0 | 4.63 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.01 Modify | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.05 Other | | 0.3138 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54321 ave 54321 max 54321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54321 Ave neighs/atom = 468.284 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 : 381042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381042 -20.650266 -20.650266 -17.066456 6.5285472 -5.1226051 -52.60531 -20.650266 0 381100 -20.650421 -20.650421 0.11659328 0.48456066 0.13644534 -0.27122614 -20.650421 0 381200 -20.650424 -20.650424 -0.017071635 -0.086013919 0.021001632 0.013797381 -20.650424 0 381300 -20.650424 -20.650424 -0.026031266 -0.0025933315 -0.071335446 -0.0041650197 -20.650424 0 381400 -20.650424 -20.650424 -0.072938086 -0.070957099 -0.057822555 -0.090034604 -20.650424 0 381500 -20.650424 -20.650424 0.0010545729 0.00087411211 0.0012458172 0.0010437893 -20.650424 0 381600 -20.650424 -20.650424 -0.00019436585 -0.0002219374 -0.00064444471 0.00028328456 -20.650424 0 381700 -20.650424 -20.650424 -1.7453019e-05 -0.00027837247 6.1814642e-06 0.00021983194 -20.650424 0 381748 -20.650424 -20.650424 -1.5391146e-08 -2.7330215e-06 4.4291149e-06 -1.7422668e-06 -20.650424 0 Loop time of 2.51796 on 1 procs for 706 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6502663718 -20.6504244896 -20.6504244896 Force two-norm initial, final = 0.0702809 8.24226e-08 Force max component initial, final = 0.0671473 1.81906e-08 Final line search alpha, max atom move = 0.5 9.09531e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1017 | 2.1017 | 2.1017 | 0.0 | 83.47 Neigh | 0.035382 | 0.035382 | 0.035382 | 0.0 | 1.41 Comm | 0.11454 | 0.11454 | 0.11454 | 0.0 | 4.55 Output | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.02 Modify | 0.0016034 | 0.0016034 | 0.0016034 | 0.0 | 0.06 Other | | 0.2643 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54325 ave 54325 max 54325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54325 Ave neighs/atom = 468.319 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 : 381748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381748 -20.656047 -20.656047 -23.684196 8.1221816 -7.3185322 -71.856237 -20.656047 0 381800 -20.656332 -20.656332 3.0052794 6.4314446 3.9292575 -1.3448637 -20.656332 0 381900 -20.656342 -20.656342 1.33267 0.45909157 1.1626639 2.3762544 -20.656342 0 382000 -20.656343 -20.656343 0.21529737 -0.20879857 0.071045819 0.78364486 -20.656343 0 382100 -20.656343 -20.656343 0.27644617 0.3429996 0.17041866 0.31592026 -20.656343 0 382200 -20.656344 -20.656344 -0.006345073 -0.0033341632 -0.0025794975 -0.013121558 -20.656344 0 382300 -20.656344 -20.656344 -1.3070658e-05 -0.00022642573 0.00060541181 -0.00041819806 -20.656344 0 382302 -20.656344 -20.656344 -0.0025357076 -0.0012985115 -0.0039940454 -0.0023145658 -20.656344 0 Loop time of 1.84561 on 1 procs for 554 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6560470949 -20.6563436109 -20.6563436109 Force two-norm initial, final = 0.0958779 6.21667e-06 Force max component initial, final = 0.0917033 5.09608e-06 Final line search alpha, max atom move = 1 5.09608e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4638 | 1.4638 | 1.4638 | 0.0 | 79.31 Neigh | 0.042007 | 0.042007 | 0.042007 | 0.0 | 2.28 Comm | 0.13181 | 0.13181 | 0.13181 | 0.0 | 7.14 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.02 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.05 Other | | 0.2067 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54283 ave 54283 max 54283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54283 Ave neighs/atom = 467.957 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 : 382302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382302 -20.663414 -20.663414 -29.009588 10.095152 -8.7533353 -88.370581 -20.663414 0 382400 -20.663869 -20.663869 -1.0867726 -0.21061484 -0.90731374 -2.1423892 -20.663869 0 382500 -20.663874 -20.663874 -0.036938136 -1.2353908 0.0027950939 1.1217813 -20.663874 0 382600 -20.663876 -20.663876 0.33431337 0.67989814 0.21038213 0.11265983 -20.663876 0 382700 -20.663876 -20.663876 0.14297118 0.071365411 0.17835774 0.17919038 -20.663876 0 382800 -20.663876 -20.663876 -1.0587309e-05 0.00039709594 -0.00068343074 0.00025457287 -20.663876 0 382900 -20.663876 -20.663876 1.2854664e-05 3.7311102e-05 2.1684381e-06 -9.1554757e-07 -20.663876 0 383000 -20.663876 -20.663876 -4.2032088e-06 -6.2527238e-06 -3.6947164e-06 -2.6621862e-06 -20.663876 0 383100 -20.663876 -20.663876 -1.0364583e-08 4.1782858e-08 -6.4613295e-08 -8.2633118e-09 -20.663876 0 383200 -20.663876 -20.663876 -7.6833854e-09 -1.5666014e-09 -1.1359428e-08 -1.0124126e-08 -20.663876 0 383300 -20.663876 -20.663876 3.7795603e-09 5.4390819e-09 4.7617853e-09 1.1378138e-09 -20.663876 0 383304 -20.663876 -20.663876 -8.6818489e-11 9.0736581e-10 -3.2694844e-10 -8.4087283e-10 -20.663876 0 Loop time of 2.57736 on 1 procs for 1002 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6634135904 -20.6638758995 -20.6638758995 Force two-norm initial, final = 0.117978 1.8749e-12 Force max component initial, final = 0.112751 1.15729e-12 Final line search alpha, max atom move = 1 1.15729e-12 Iterations, force evaluations = 1002 2003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1018 | 2.1018 | 2.1018 | 0.0 | 81.55 Neigh | 0.075238 | 0.075238 | 0.075238 | 0.0 | 2.92 Comm | 0.10282 | 0.10282 | 0.10282 | 0.0 | 3.99 Output | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.02 Modify | 0.017916 | 0.017916 | 0.017916 | 0.0 | 0.70 Other | | 0.279 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54420 ave 54420 max 54420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54420 Ave neighs/atom = 469.138 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 : 383304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383304 -20.672259 -20.672259 -33.970106 11.941298 -10.447165 -103.40445 -20.672259 0 383400 -20.672903 -20.672903 0.097945939 -0.014257723 0.039126613 0.26896893 -20.672903 0 383500 -20.672904 -20.672904 -0.1024084 0.088378614 0.13976299 -0.53536679 -20.672904 0 383600 -20.672904 -20.672904 -0.019284327 -0.025956911 -0.12855162 0.096655551 -20.672904 0 383700 -20.672904 -20.672904 0.010972191 0.016672124 0.0098979829 0.0063464666 -20.672904 0 383800 -20.672904 -20.672904 0.00012755901 8.5369763e-05 0.00016333933 0.00013396794 -20.672904 0 383900 -20.672904 -20.672904 3.5754238e-06 -5.4163e-06 -1.9676415e-06 1.8110213e-05 -20.672904 0 384000 -20.672904 -20.672904 1.014129e-07 7.0814121e-11 -4.941334e-08 3.5358122e-07 -20.672904 0 384016 -20.672904 -20.672904 2.3356572e-08 2.5223416e-08 1.2197901e-08 3.2648398e-08 -20.672904 0 Loop time of 1.59992 on 1 procs for 712 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6722588656 -20.6729044537 -20.6729044537 Force two-norm initial, final = 0.138106 1.29501e-10 Force max component initial, final = 0.131892 4.16442e-11 Final line search alpha, max atom move = 0.5 2.08221e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3477 | 1.3477 | 1.3477 | 0.0 | 84.24 Neigh | 0.025023 | 0.025023 | 0.025023 | 0.0 | 1.56 Comm | 0.043931 | 0.043931 | 0.043931 | 0.0 | 2.75 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.02 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.07 Other | | 0.1819 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54405 ave 54405 max 54405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54405 Ave neighs/atom = 469.009 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 : 384016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384016 -20.682349 -20.682349 -37.766191 12.929699 -11.897305 -114.33097 -20.682349 0 384100 -20.683147 -20.683147 -0.6759615 -6.3429387 0.45288548 3.8621687 -20.683147 0 384200 -20.683157 -20.683157 -0.31997932 -0.024317645 -0.22761987 -0.70800045 -20.683157 0 384300 -20.683157 -20.683157 0.32055031 0.51805634 0.11675328 0.32684132 -20.683157 0 384400 -20.683158 -20.683158 -0.004472371 -0.043063408 0.034654279 -0.0050079845 -20.683158 0 384500 -20.683158 -20.683158 -0.014182011 -0.032185627 0.0078567824 -0.01821719 -20.683158 0 384600 -20.683158 -20.683158 -0.0034400698 -0.0042261339 -0.0071130144 0.0010189388 -20.683158 0 384674 -20.683158 -20.683158 -0.003258562 -0.0047497416 -0.0019706593 -0.003055285 -20.683158 0 Loop time of 1.80118 on 1 procs for 658 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6823489849 -20.6831576455 -20.6831576455 Force two-norm initial, final = 0.152765 7.87251e-06 Force max component initial, final = 0.145777 6.05321e-06 Final line search alpha, max atom move = 1 6.05321e-06 Iterations, force evaluations = 658 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3322 | 1.3322 | 1.3322 | 0.0 | 73.96 Neigh | 0.14519 | 0.14519 | 0.14519 | 0.0 | 8.06 Comm | 0.079327 | 0.079327 | 0.079327 | 0.0 | 4.40 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.02 Modify | 0.0011816 | 0.0011816 | 0.0011816 | 0.0 | 0.07 Other | | 0.243 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54413 ave 54413 max 54413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54413 Ave neighs/atom = 469.078 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 : 384674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384674 -20.693192 -20.693192 -39.947912 13.231984 -13.098409 -119.97731 -20.693192 0 384700 -20.69402 -20.69402 -22.014158 -2.0360292 -39.795829 -24.210616 -20.69402 0 384800 -20.694088 -20.694088 -0.8866295 -0.82683215 -1.0991196 -0.73393678 -20.694088 0 384900 -20.69409 -20.69409 0.11394939 -0.16320914 0.039676843 0.46538048 -20.69409 0 385000 -20.69409 -20.69409 -0.015340263 -0.038125671 -0.0033624396 -0.0045326796 -20.69409 0 385100 -20.69409 -20.69409 -0.0058062559 0.027356003 0.018329889 -0.063104659 -20.69409 0 385200 -20.69409 -20.69409 0.021309849 0.018896118 0.023704107 0.021329322 -20.69409 0 385300 -20.69409 -20.69409 -0.0016688671 -0.011518246 -0.0046591759 0.01117082 -20.69409 0 385391 -20.69409 -20.69409 9.4854836e-05 -7.8967979e-05 0.00025368278 0.00010984971 -20.69409 0 Loop time of 1.3951 on 1 procs for 717 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6931918154 -20.6940896921 -20.6940896921 Force two-norm initial, final = 0.160339 1.04239e-06 Force max component initial, final = 0.152917 3.23224e-07 Final line search alpha, max atom move = 0.5 1.61612e-07 Iterations, force evaluations = 717 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1184 | 1.1184 | 1.1184 | 0.0 | 80.16 Neigh | 0.047184 | 0.047184 | 0.047184 | 0.0 | 3.38 Comm | 0.054038 | 0.054038 | 0.054038 | 0.0 | 3.87 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.03 Modify | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.08 Other | | 0.1739 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54421 ave 54421 max 54421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54421 Ave neighs/atom = 469.147 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385391 -20.703895 -20.703895 -39.229781 12.539423 -14.345906 -115.88286 -20.703895 0 385400 -20.704524 -20.704524 54.429499 50.522004 61.02692 51.739573 -20.704524 0 385500 -20.704738 -20.704738 0.38689343 0.3616908 0.69654362 0.10244587 -20.704738 0 385600 -20.704738 -20.704738 0.24505965 0.10869503 0.44271805 0.18376586 -20.704738 0 385700 -20.704738 -20.704738 -0.024864476 0.1661382 0.09980562 -0.34053724 -20.704738 0 385800 -20.704739 -20.704739 0.0026384948 0.0073410976 0.0057516961 -0.0051773092 -20.704739 0 385900 -20.704739 -20.704739 0.00031804046 -0.0015795251 0.001406753 0.0011268935 -20.704739 0 386000 -20.704739 -20.704739 0.00011830467 3.3606171e-05 0.00027478905 4.6518783e-05 -20.704739 0 386100 -20.704739 -20.704739 1.7123841e-05 -9.8998403e-06 3.9797605e-05 2.1473758e-05 -20.704739 0 386104 -20.704739 -20.704739 -2.7387805e-08 1.2069429e-07 3.9637947e-07 -5.9923718e-07 -20.704739 0 Loop time of 2.10342 on 1 procs for 713 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7038953556 -20.7047385094 -20.7047385094 Force two-norm initial, final = 0.155081 2.03558e-08 Force max component initial, final = 0.14764 4.14453e-09 Final line search alpha, max atom move = 0.5 2.07227e-09 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6803 | 1.6803 | 1.6803 | 0.0 | 79.89 Neigh | 0.036752 | 0.036752 | 0.036752 | 0.0 | 1.75 Comm | 0.11132 | 0.11132 | 0.11132 | 0.0 | 5.29 Output | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.03 Modify | 0.0015347 | 0.0015347 | 0.0015347 | 0.0 | 0.07 Other | | 0.2729 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54473 ave 54473 max 54473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54473 Ave neighs/atom = 469.595 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 : 386104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386104 -20.713053 -20.713053 -32.574644 11.568396 -13.612875 -95.679452 -20.713053 0 386200 -20.713636 -20.713636 -1.9811843 -5.5822447 -10.901041 10.539732 -20.713636 0 386300 -20.713642 -20.713642 -0.20345261 -0.1224555 -0.27531646 -0.21258588 -20.713642 0 386400 -20.713642 -20.713642 -0.51426968 -0.4000311 -0.63767245 -0.50510551 -20.713642 0 386500 -20.713642 -20.713642 0.024569698 -0.055681261 0.030880669 0.098509685 -20.713642 0 386600 -20.713642 -20.713642 -0.0063073007 -0.024254115 -0.016826732 0.022158945 -20.713642 0 386700 -20.713642 -20.713642 -0.0067352174 -0.0077280701 -0.010810147 -0.0016674355 -20.713642 0 386800 -20.713642 -20.713642 -0.010456769 -0.0086991816 -0.0099585659 -0.012712559 -20.713642 0 386900 -20.713642 -20.713642 7.0701404e-05 -4.3517633e-05 0.00010588001 0.00014974184 -20.713642 0 387000 -20.713642 -20.713642 1.9539604e-06 3.7091716e-06 -2.3196015e-07 2.3846697e-06 -20.713642 0 387100 -20.713642 -20.713642 8.588494e-09 -3.3903276e-09 3.5564908e-08 -6.4090985e-09 -20.713642 0 387120 -20.713642 -20.713642 -6.1927628e-09 -8.598562e-09 -4.4149649e-09 -5.5647615e-09 -20.713642 0 Loop time of 3.20687 on 1 procs for 1016 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7130532611 -20.7136421608 -20.7136421608 Force two-norm initial, final = 0.128662 2.17219e-11 Force max component initial, final = 0.121854 1.09458e-11 Final line search alpha, max atom move = 1 1.09458e-11 Iterations, force evaluations = 1016 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6409 | 2.6409 | 2.6409 | 0.0 | 82.35 Neigh | 0.044437 | 0.044437 | 0.044437 | 0.0 | 1.39 Comm | 0.1494 | 0.1494 | 0.1494 | 0.0 | 4.66 Output | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.02 Modify | 0.0019248 | 0.0019248 | 0.0019248 | 0.0 | 0.06 Other | | 0.3697 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54481 ave 54481 max 54481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54481 Ave neighs/atom = 469.664 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 : 387120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387120 -20.718802 -20.718802 -20.188306 9.5041891 -10.575349 -59.493757 -20.718802 0 387200 -20.719028 -20.719028 -2.3817281 -0.51633745 -4.390514 -2.2383328 -20.719028 0 387300 -20.719032 -20.719032 0.19090665 0.048020267 0.76365029 -0.23895059 -20.719032 0 387400 -20.719032 -20.719032 0.11891065 0.039319007 0.10452944 0.21288349 -20.719032 0 387500 -20.719032 -20.719032 0.015125297 0.022863127 0.022014713 0.00049805046 -20.719032 0 387600 -20.719032 -20.719032 -0.0028366673 -0.0047561855 -0.0050910969 0.0013372805 -20.719032 0 387700 -20.719032 -20.719032 0.0011439369 0.0023315237 0.0025060947 -0.0014058078 -20.719032 0 387800 -20.719032 -20.719032 -0.00036866369 -0.0013424999 -0.0012494087 0.0014859175 -20.719032 0 387900 -20.719032 -20.719032 -4.1396176e-05 3.0604102e-05 0.00011723067 -0.0002720233 -20.719032 0 388000 -20.719032 -20.719032 4.7312885e-06 4.7265209e-06 3.3483037e-06 6.1190409e-06 -20.719032 0 388100 -20.719032 -20.719032 -2.5496938e-06 -3.2637941e-06 -5.5847606e-06 1.1994732e-06 -20.719032 0 388132 -20.719032 -20.719032 -1.0249041e-07 -9.8724914e-08 -4.1943304e-07 2.1068671e-07 -20.719032 0 Loop time of 2.30643 on 1 procs for 1012 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7188015861 -20.71903243 -20.71903243 Force two-norm initial, final = 0.0808767 1.19089e-09 Force max component initial, final = 0.075746 5.33953e-10 Final line search alpha, max atom move = 1 5.33953e-10 Iterations, force evaluations = 1012 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8803 | 1.8803 | 1.8803 | 0.0 | 81.52 Neigh | 0.055198 | 0.055198 | 0.055198 | 0.0 | 2.39 Comm | 0.098655 | 0.098655 | 0.098655 | 0.0 | 4.28 Output | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.04 Modify | 0.0016148 | 0.0016148 | 0.0016148 | 0.0 | 0.07 Other | | 0.2698 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54501 ave 54501 max 54501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54501 Ave neighs/atom = 469.836 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388132 -20.719439 -20.719439 -1.257101 6.8547974 -5.8274127 -4.7986878 -20.719439 0 388200 -20.719457 -20.719457 -0.18550029 0.79913349 -0.51522503 -0.84040932 -20.719457 0 388300 -20.719458 -20.719458 0.36954277 0.99247038 0.50660886 -0.39045093 -20.719458 0 388400 -20.719458 -20.719458 -0.023612604 0.17722065 -0.023514468 -0.224544 -20.719458 0 388500 -20.719458 -20.719458 0.0079019123 0.0273231 -0.043324027 0.039706664 -20.719458 0 388600 -20.719458 -20.719458 -0.063838371 -0.063228325 -0.063146483 -0.065140306 -20.719458 0 388700 -20.719458 -20.719458 0.0030652636 -0.011241624 -0.0099159629 0.030353378 -20.719458 0 388800 -20.719458 -20.719458 0.0038255565 0.0039592799 0.0043522241 0.0031651656 -20.719458 0 388900 -20.719458 -20.719458 0.00015658675 0.0022226977 0.00119582 -0.0029487575 -20.719458 0 388976 -20.719458 -20.719458 0.0004193342 0.00074292138 0.0012181305 -0.00070304924 -20.719458 0 Loop time of 1.70019 on 1 procs for 844 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7194392149 -20.719458189 -20.719458189 Force two-norm initial, final = 0.0144751 2.59591e-06 Force max component initial, final = 0.0087258 1.55066e-06 Final line search alpha, max atom move = 1 1.55066e-06 Iterations, force evaluations = 844 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4533 | 1.4533 | 1.4533 | 0.0 | 85.48 Neigh | 0.001862 | 0.001862 | 0.001862 | 0.0 | 0.11 Comm | 0.061598 | 0.061598 | 0.061598 | 0.0 | 3.62 Output | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.03 Modify | 0.0014036 | 0.0014036 | 0.0014036 | 0.0 | 0.08 Other | | 0.1816 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54533 ave 54533 max 54533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54533 Ave neighs/atom = 470.112 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 : 388976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388976 -20.714421 -20.714421 19.396896 2.4925853 -0.22419147 55.922294 -20.714421 0 389000 -20.714598 -20.714598 1.2236901 7.8711652 1.4491249 -5.6492196 -20.714598 0 389100 -20.714613 -20.714613 0.203521 -0.63916706 0.28129026 0.9684398 -20.714613 0 389200 -20.714615 -20.714615 0.23399053 0.33866166 -0.043276741 0.40658667 -20.714615 0 389300 -20.714615 -20.714615 -0.098541668 -0.18262588 -0.11143047 -0.0015686486 -20.714615 0 389400 -20.714615 -20.714615 0.00081600358 0.0012520934 0.0050032043 -0.0038072869 -20.714615 0 389500 -20.714615 -20.714615 -4.4750396e-05 0.00041198202 -0.00023102886 -0.00031520435 -20.714615 0 389600 -20.714615 -20.714615 -1.7030735e-05 -0.00011186331 8.819011e-05 -2.7419006e-05 -20.714615 0 389700 -20.714615 -20.714615 -1.3528592e-06 -8.8861236e-06 -2.7294537e-06 7.5569998e-06 -20.714615 0 389800 -20.714615 -20.714615 3.9600545e-07 7.4633851e-07 -3.6366182e-07 8.0533967e-07 -20.714615 0 389900 -20.714615 -20.714615 5.0102564e-10 1.5096576e-09 5.833342e-10 -5.8991488e-10 -20.714615 0 Loop time of 2.0313 on 1 procs for 924 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7144213393 -20.714615481 -20.714615481 Force two-norm initial, final = 0.0743703 2.47465e-12 Force max component initial, final = 0.0711853 1.92208e-12 Final line search alpha, max atom move = 1 1.92208e-12 Iterations, force evaluations = 924 1845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6973 | 1.6973 | 1.6973 | 0.0 | 83.56 Neigh | 0.027123 | 0.027123 | 0.027123 | 0.0 | 1.34 Comm | 0.10676 | 0.10676 | 0.10676 | 0.0 | 5.26 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.02 Modify | 0.0018582 | 0.0018582 | 0.0018582 | 0.0 | 0.09 Other | | 0.1979 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54537 ave 54537 max 54537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54537 Ave neighs/atom = 470.147 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 : 389900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389900 -20.704893 -20.704893 37.722082 -2.0877869 4.9867563 110.26728 -20.704893 0 390000 -20.705544 -20.705544 2.6908653 -0.55430201 4.9720601 3.6548378 -20.705544 0 390100 -20.70555 -20.70555 0.63786227 0.42653151 1.1933522 0.29370307 -20.70555 0 390200 -20.705553 -20.705553 0.51420512 0.39155648 0.91523061 0.23582826 -20.705553 0 390300 -20.705555 -20.705555 -0.43512516 0.010807818 -0.40754626 -0.90863704 -20.705555 0 390400 -20.705555 -20.705555 -0.2466985 -0.25535414 0.071234896 -0.55597625 -20.705555 0 390500 -20.705555 -20.705555 -0.062783046 -0.074943965 -0.1078189 -0.0055862746 -20.705555 0 390600 -20.705555 -20.705555 -0.061996662 -0.021796411 -0.023314168 -0.14087941 -20.705555 0 390700 -20.705555 -20.705555 -0.00019625415 0.0019964849 -0.0014471577 -0.0011380897 -20.705555 0 390800 -20.705555 -20.705555 -2.0437427e-05 -1.5830893e-05 -8.9649469e-06 -3.651644e-05 -20.705555 0 390828 -20.705555 -20.705555 -7.1161869e-05 -6.4284306e-05 -0.0001041077 -4.5093603e-05 -20.705555 0 Loop time of 2.57776 on 1 procs for 928 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7048927738 -20.7055551148 -20.7055551148 Force two-norm initial, final = 0.146143 1.66223e-07 Force max component initial, final = 0.140385 1.32579e-07 Final line search alpha, max atom move = 1 1.32579e-07 Iterations, force evaluations = 928 1855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1288 | 2.1288 | 2.1288 | 0.0 | 82.58 Neigh | 0.078448 | 0.078448 | 0.078448 | 0.0 | 3.04 Comm | 0.13177 | 0.13177 | 0.13177 | 0.0 | 5.11 Output | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.02 Modify | 0.00159 | 0.00159 | 0.00159 | 0.0 | 0.06 Other | | 0.2367 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54509 ave 54509 max 54509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54509 Ave neighs/atom = 469.905 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 : 390828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390828 -20.69293 -20.69293 49.047793 -6.3975195 8.3960447 145.14486 -20.69293 0 390900 -20.694007 -20.694007 2.2557561 -8.0491676 4.6389523 10.177484 -20.694007 0 391000 -20.694026 -20.694026 -0.042217459 0.11758689 -0.31551776 0.071278495 -20.694026 0 391100 -20.694026 -20.694026 0.29284598 0.0080529776 0.50256507 0.36791991 -20.694026 0 391200 -20.694026 -20.694026 0.0014205004 0.01625463 0.0089465772 -0.020939706 -20.694026 0 391300 -20.694026 -20.694026 0.0055786304 0.0014447445 0.0090736223 0.0062175244 -20.694026 0 391400 -20.694026 -20.694026 -0.0032627185 -0.0042222581 -0.0032892941 -0.0022766033 -20.694026 0 391500 -20.694026 -20.694026 0.0031177711 0.0049122777 -0.0010049875 0.0054460231 -20.694026 0 391543 -20.694026 -20.694026 3.6137922e-05 2.5110699e-05 5.7883754e-05 2.5419315e-05 -20.694026 0 Loop time of 1.60959 on 1 procs for 715 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6929297758 -20.6940263694 -20.6940263694 Force two-norm initial, final = 0.192524 7.55574e-07 Force max component initial, final = 0.184846 1.50701e-07 Final line search alpha, max atom move = 0.5 7.53503e-08 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1908 | 1.1908 | 1.1908 | 0.0 | 73.98 Neigh | 0.089386 | 0.089386 | 0.089386 | 0.0 | 5.55 Comm | 0.12249 | 0.12249 | 0.12249 | 0.0 | 7.61 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.02 Modify | 0.0013061 | 0.0013061 | 0.0013061 | 0.0 | 0.08 Other | | 0.2052 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54497 ave 54497 max 54497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54497 Ave neighs/atom = 469.802 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 : 391543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391543 -20.680407 -20.680407 53.2242 -9.8633822 9.9110175 159.62496 -20.680407 0 391600 -20.681656 -20.681656 1.2832794 0.84372138 -0.042241743 3.0483585 -20.681656 0 391700 -20.681693 -20.681693 -0.97176891 -1.240514 -2.5096442 0.83485144 -20.681693 0 391800 -20.681694 -20.681694 -0.30668365 -0.018340455 0.26263475 -1.1643452 -20.681694 0 391900 -20.681694 -20.681694 -5.4217407e-05 0.0018063506 0.0009136531 -0.0028826559 -20.681694 0 392000 -20.681694 -20.681694 0.0091573064 -0.0086049794 0.023490817 0.012586082 -20.681694 0 392100 -20.681694 -20.681694 -7.1570689e-06 1.2017093e-05 -1.5782714e-05 -1.7705585e-05 -20.681694 0 392200 -20.681694 -20.681694 7.9414326e-07 6.6495767e-07 -3.5293205e-07 2.0704041e-06 -20.681694 0 392300 -20.681694 -20.681694 1.3129299e-07 -1.7314559e-07 5.5971713e-07 7.3074372e-09 -20.681694 0 392400 -20.681694 -20.681694 6.8306524e-09 -2.2356815e-08 1.3460784e-07 -9.1759067e-08 -20.681694 0 392481 -20.681694 -20.681694 -6.6950366e-08 -1.1946624e-07 -1.080433e-07 2.6658439e-08 -20.681694 0 Loop time of 2.094 on 1 procs for 938 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6804074287 -20.6816940795 -20.6816940795 Force two-norm initial, final = 0.211876 2.0945e-10 Force max component initial, final = 0.203369 1.52293e-10 Final line search alpha, max atom move = 1 1.52293e-10 Iterations, force evaluations = 938 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6165 | 1.6165 | 1.6165 | 0.0 | 77.20 Neigh | 0.034056 | 0.034056 | 0.034056 | 0.0 | 1.63 Comm | 0.13429 | 0.13429 | 0.13429 | 0.0 | 6.41 Output | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.02 Modify | 0.0014987 | 0.0014987 | 0.0014987 | 0.0 | 0.07 Other | | 0.3072 | | | 14.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54463 ave 54463 max 54463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54463 Ave neighs/atom = 469.509 Neighbor list builds = 29 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 : 392481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392481 -20.668504 -20.668504 52.398776 -11.704332 9.93121 158.96945 -20.668504 0 392500 -20.669609 -20.669609 -6.6492502 -17.080291 -8.008954 5.1414942 -20.669609 0 392600 -20.669744 -20.669744 -0.087039872 -0.55988763 0.38546686 -0.086698848 -20.669744 0 392700 -20.669748 -20.669748 0.2872665 0.044535665 0.32197382 0.49529001 -20.669748 0 392800 -20.669748 -20.669748 -0.0014215725 -0.0027266821 -0.011206814 0.0096687789 -20.669748 0 392900 -20.669748 -20.669748 0.001082323 -0.0052101178 0.0023961438 0.0060609431 -20.669748 0 393000 -20.669748 -20.669748 -0.001170587 -0.00074358869 -0.0014116053 -0.0013565671 -20.669748 0 393100 -20.669748 -20.669748 6.8360252e-06 0.00070616824 -0.0002496628 -0.00043599737 -20.669748 0 393200 -20.669748 -20.669748 -5.6586089e-06 -3.3803257e-05 -3.7510195e-05 5.4337626e-05 -20.669748 0 393300 -20.669748 -20.669748 1.4983444e-08 1.4412364e-08 3.6142733e-08 -5.6047663e-09 -20.669748 0 393400 -20.669748 -20.669748 -4.2818813e-11 1.3976803e-11 9.1673022e-11 -2.3410626e-10 -20.669748 0 393411 -20.669748 -20.669748 4.0158599e-11 7.0947472e-11 1.1927489e-10 -6.9746567e-11 -20.669748 0 Loop time of 2.47643 on 1 procs for 930 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6685037768 -20.6697484064 -20.6697484064 Force two-norm initial, final = 0.210999 3.55654e-13 Force max component initial, final = 0.202625 1.5209e-13 Final line search alpha, max atom move = 1 1.5209e-13 Iterations, force evaluations = 930 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9546 | 1.9546 | 1.9546 | 0.0 | 78.93 Neigh | 0.077656 | 0.077656 | 0.077656 | 0.0 | 3.14 Comm | 0.16076 | 0.16076 | 0.16076 | 0.0 | 6.49 Output | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.02 Modify | 0.0016541 | 0.0016541 | 0.0016541 | 0.0 | 0.07 Other | | 0.2813 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54394 ave 54394 max 54394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54394 Ave neighs/atom = 468.914 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 : 393411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393411 -20.657841 -20.657841 47.621306 -12.59465 9.4912707 145.9673 -20.657841 0 393500 -20.658888 -20.658888 1.0804343 3.4159023 3.296568 -3.4711674 -20.658888 0 393600 -20.658893 -20.658893 0.30294418 0.98342262 -0.0482982 -0.026291881 -20.658893 0 393700 -20.658893 -20.658893 0.0065421206 0.00062238921 0.0027347667 0.016269206 -20.658893 0 393784 -20.658893 -20.658893 -1.9464429e-05 -0.00041434902 0.00027890177 7.7053959e-05 -20.658893 0 Loop time of 1.27737 on 1 procs for 373 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6578408324 -20.658893394 -20.658893394 Force two-norm initial, final = 0.19395 1.55286e-06 Force max component initial, final = 0.186138 5.28653e-07 Final line search alpha, max atom move = 0.5 2.64326e-07 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0576 | 1.0576 | 1.0576 | 0.0 | 82.79 Neigh | 0.056556 | 0.056556 | 0.056556 | 0.0 | 4.43 Comm | 0.046545 | 0.046545 | 0.046545 | 0.0 | 3.64 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.07 Other | | 0.1157 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54309 ave 54309 max 54309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54309 Ave neighs/atom = 468.181 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 : 393784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393784 -20.648683 -20.648683 41.898306 -11.245433 8.2501005 128.69025 -20.648683 0 393800 -20.649391 -20.649391 8.9004964 1.9827695 -22.193161 46.911881 -20.649391 0 393900 -20.649492 -20.649492 -1.0697543 -2.0091674 0.12179337 -1.3218889 -20.649492 0 394000 -20.649495 -20.649495 0.033243427 -0.56777447 1.1038868 -0.43638203 -20.649495 0 394100 -20.649496 -20.649496 -0.32754395 -0.62342606 -0.015214548 -0.34399123 -20.649496 0 394200 -20.649496 -20.649496 -0.00079439822 -0.0075117391 -0.0053460846 0.010474629 -20.649496 0 394300 -20.649496 -20.649496 0.0013973098 0.00021833544 0.0018002597 0.0021733343 -20.649496 0 394400 -20.649496 -20.649496 -8.5818223e-05 -3.9473973e-05 -0.00012156294 -9.6417753e-05 -20.649496 0 394490 -20.649496 -20.649496 -6.400935e-10 -4.7348259e-10 1.3106244e-08 -1.4553042e-08 -20.649496 0 Loop time of 2.01359 on 1 procs for 706 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6486827431 -20.6494963894 -20.6494963894 Force two-norm initial, final = 0.17088 1.74441e-09 Force max component initial, final = 0.164177 3.89787e-10 Final line search alpha, max atom move = 0.5 1.94893e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5636 | 1.5636 | 1.5636 | 0.0 | 77.65 Neigh | 0.10254 | 0.10254 | 0.10254 | 0.0 | 5.09 Comm | 0.082701 | 0.082701 | 0.082701 | 0.0 | 4.11 Output | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.02 Modify | 0.017836 | 0.017836 | 0.017836 | 0.0 | 0.89 Other | | 0.2466 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54274 ave 54274 max 54274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54274 Ave neighs/atom = 467.879 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 : 394490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394490 -20.641125 -20.641125 34.399606 -10.448231 6.7835468 106.8635 -20.641125 0 394500 -20.641581 -20.641581 -2.6095628 14.246214 0.90099625 -22.975899 -20.641581 0 394600 -20.641693 -20.641693 0.35857272 -1.9303739 0.052642166 2.9534499 -20.641693 0 394700 -20.641695 -20.641695 0.023885846 0.1770661 -0.11419949 0.008790922 -20.641695 0 394800 -20.641695 -20.641695 -0.015676013 -0.049495286 0.00096992019 0.0014973271 -20.641695 0 394884 -20.641695 -20.641695 -0.0036387916 0.00088623644 -0.010136317 -0.0016662945 -20.641695 0 Loop time of 0.880624 on 1 procs for 394 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6411254305 -20.6416951693 -20.6416951693 Force two-norm initial, final = 0.14204 1.32337e-05 Force max component initial, final = 0.136385 1.29404e-05 Final line search alpha, max atom move = 1 1.29404e-05 Iterations, force evaluations = 394 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70818 | 0.70818 | 0.70818 | 0.0 | 80.42 Neigh | 0.066272 | 0.066272 | 0.066272 | 0.0 | 7.53 Comm | 0.027438 | 0.027438 | 0.027438 | 0.0 | 3.12 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.03 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.06 Other | | 0.07799 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54266 ave 54266 max 54266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54266 Ave neighs/atom = 467.81 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 : 394884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394884 -20.635165 -20.635165 27.213493 -8.4657158 5.2647262 84.841468 -20.635165 0 394900 -20.635475 -20.635475 -5.159968 -3.8182875 -7.3846997 -4.2769168 -20.635475 0 395000 -20.635526 -20.635526 0.8288718 0.99065655 0.67195173 0.82400714 -20.635526 0 395100 -20.635527 -20.635527 -0.2525819 0.20111951 -0.38690687 -0.57195833 -20.635527 0 395200 -20.635527 -20.635527 0.058181515 0.08234986 -0.043717406 0.13591209 -20.635527 0 395300 -20.635527 -20.635527 -0.023588536 -0.019586267 -0.026531793 -0.024647547 -20.635527 0 395400 -20.635527 -20.635527 -0.00053504844 -0.00049115878 0.0007319125 -0.0018458991 -20.635527 0 395418 -20.635527 -20.635527 -3.443969e-05 -4.2239988e-05 -5.9731614e-05 -1.3474674e-06 -20.635527 0 Loop time of 1.46406 on 1 procs for 534 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6351646902 -20.6355267816 -20.6355267816 Force two-norm initial, final = 0.112752 1.54336e-07 Force max component initial, final = 0.108315 7.62766e-08 Final line search alpha, max atom move = 1 7.62766e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1716 | 1.1716 | 1.1716 | 0.0 | 80.02 Neigh | 0.042744 | 0.042744 | 0.042744 | 0.0 | 2.92 Comm | 0.09901 | 0.09901 | 0.09901 | 0.0 | 6.76 Output | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.02 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.07 Other | | 0.1494 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54258 ave 54258 max 54258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54258 Ave neighs/atom = 467.741 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395418 -20.630782 -20.630782 19.631211 -7.1737891 3.7474793 62.319943 -20.630782 0 395500 -20.630981 -20.630981 0.053277731 0.57501086 -0.43736567 0.022188004 -20.630981 0 395600 -20.630981 -20.630981 -0.18014385 0.21659647 -0.4224042 -0.33462383 -20.630981 0 395700 -20.630981 -20.630981 -0.056736395 0.056284742 -0.082784051 -0.14370988 -20.630981 0 395800 -20.630981 -20.630981 0.0007072489 0.03595091 -0.00093965033 -0.032889513 -20.630981 0 395900 -20.630981 -20.630981 -0.0057965166 -0.0033557937 -0.0025472503 -0.011486506 -20.630981 0 396000 -20.630981 -20.630981 -2.2625841e-05 -0.00015747528 0.00021967858 -0.00013008083 -20.630981 0 396100 -20.630981 -20.630981 -2.2939276e-05 0.000361772 0.0010570684 -0.0014876582 -20.630981 0 396200 -20.630981 -20.630981 -3.8920646e-05 6.195938e-06 -6.8489888e-05 -5.4467988e-05 -20.630981 0 396263 -20.630981 -20.630981 5.3172698e-06 -2.3307752e-05 -1.3509157e-05 5.2768718e-05 -20.630981 0 Loop time of 1.65795 on 1 procs for 845 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6307819294 -20.6309813036 -20.6309813036 Force two-norm initial, final = 0.0829423 7.58243e-08 Force max component initial, final = 0.0795839 6.73866e-08 Final line search alpha, max atom move = 1 6.73866e-08 Iterations, force evaluations = 845 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3536 | 1.3536 | 1.3536 | 0.0 | 81.64 Neigh | 0.036466 | 0.036466 | 0.036466 | 0.0 | 2.20 Comm | 0.089664 | 0.089664 | 0.089664 | 0.0 | 5.41 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.02 Modify | 0.0015373 | 0.0015373 | 0.0015373 | 0.0 | 0.09 Other | | 0.1763 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54257 ave 54257 max 54257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54257 Ave neighs/atom = 467.733 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 : 396263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396263 -20.627949 -20.627949 12.742919 -4.5311409 2.45149 40.308408 -20.627949 0 396300 -20.628031 -20.628031 -1.6921708 0.90176423 -2.6460814 -3.3321954 -20.628031 0 396400 -20.628034 -20.628034 -0.1766659 -0.44462529 0.19522039 -0.28059279 -20.628034 0 396500 -20.628034 -20.628034 -0.116707 -0.0044237745 -0.23337541 -0.11232181 -20.628034 0 396600 -20.628034 -20.628034 -0.0071473623 -0.019048343 -0.0067995948 0.0044058511 -20.628034 0 396700 -20.628034 -20.628034 0.00081855541 0.0014004848 0.0012097248 -0.00015454335 -20.628034 0 396800 -20.628034 -20.628034 0.00070854653 0.00060688746 0.00051502496 0.0010037272 -20.628034 0 396900 -20.628034 -20.628034 -0.00050730509 -0.0010384554 -0.0012787748 0.00079531495 -20.628034 0 396969 -20.628034 -20.628034 -1.1175452e-07 3.2735613e-06 -4.136413e-06 5.2758811e-07 -20.628034 0 Loop time of 1.86391 on 1 procs for 706 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6279485664 -20.6280339392 -20.6280339392 Force two-norm initial, final = 0.053646 8.26025e-08 Force max component initial, final = 0.0514851 1.85012e-08 Final line search alpha, max atom move = 0.5 9.25061e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5726 | 1.5726 | 1.5726 | 0.0 | 84.37 Neigh | 0.015529 | 0.015529 | 0.015529 | 0.0 | 0.83 Comm | 0.084419 | 0.084419 | 0.084419 | 0.0 | 4.53 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.02 Modify | 0.0055737 | 0.0055737 | 0.0055737 | 0.0 | 0.30 Other | | 0.1854 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54265 ave 54265 max 54265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54265 Ave neighs/atom = 467.802 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 : 396969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396969 -20.626636 -20.626636 6.1339203 -1.6532963 1.2407171 18.81434 -20.626636 0 397000 -20.626655 -20.626655 0.048490093 1.4119465 1.973661 -3.2401372 -20.626655 0 397100 -20.626657 -20.626657 -0.002199145 0.037750537 -0.0010457767 -0.043302196 -20.626657 0 397200 -20.626657 -20.626657 -0.014062749 -0.017747289 -0.0278916 0.0034506404 -20.626657 0 397300 -20.626657 -20.626657 0.01845202 0.019055165 0.018950993 0.017349902 -20.626657 0 397400 -20.626657 -20.626657 0.0049541269 0.0094034263 0.0087944915 -0.0033355373 -20.626657 0 397500 -20.626657 -20.626657 -0.011025673 -0.01934197 -0.01778743 0.0040523821 -20.626657 0 397600 -20.626657 -20.626657 0.00031260108 0.00039631814 0.00037902444 0.00016246066 -20.626657 0 397660 -20.626657 -20.626657 0.00011151459 0.00018216706 0.00016577456 -1.3397837e-05 -20.626657 0 Loop time of 1.55394 on 1 procs for 691 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6266364689 -20.6266569009 -20.6266569009 Force two-norm initial, final = 0.0250479 3.54061e-07 Force max component initial, final = 0.0240343 2.32725e-07 Final line search alpha, max atom move = 1 2.32725e-07 Iterations, force evaluations = 691 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3081 | 1.3081 | 1.3081 | 0.0 | 84.18 Neigh | 0.0042934 | 0.0042934 | 0.0042934 | 0.0 | 0.28 Comm | 0.08481 | 0.08481 | 0.08481 | 0.0 | 5.46 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.02 Modify | 0.0012891 | 0.0012891 | 0.0012891 | 0.0 | 0.08 Other | | 0.1551 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54242 ave 54242 max 54242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54242 Ave neighs/atom = 467.603 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 : 397660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397660 -20.626841 -20.626841 -0.55223804 0.52188044 0.0020445194 -2.1806391 -20.626841 0 397700 -20.626843 -20.626843 -0.23987703 -0.085245064 -0.15978808 -0.47459795 -20.626843 0 397800 -20.626843 -20.626843 0.0018569043 0.0021016616 -0.0016040241 0.0050730753 -20.626843 0 397900 -20.626843 -20.626843 0.00018704384 -0.00025406891 0.0012136753 -0.00039847484 -20.626843 0 398000 -20.626843 -20.626843 2.0039361e-07 1.767503e-06 -2.3166668e-07 -9.3465547e-07 -20.626843 0 398015 -20.626843 -20.626843 -1.5162889e-09 2.495216e-08 -5.9119395e-09 -2.3589087e-08 -20.626843 0 Loop time of 0.805479 on 1 procs for 355 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6268410561 -20.6268430885 -20.6268430885 Force two-norm initial, final = 0.00352897 1.31283e-09 Force max component initial, final = 0.00278583 2.59394e-10 Final line search alpha, max atom move = 0.5 1.29697e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68041 | 0.68041 | 0.68041 | 0.0 | 84.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025871 | 0.025871 | 0.025871 | 0.0 | 3.21 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.07 Other | | 0.09848 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54258 ave 54258 max 54258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54258 Ave neighs/atom = 467.741 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 : 398015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398015 -20.62856 -20.62856 -7.190938 2.676035 -1.3026952 -22.946154 -20.62856 0 398100 -20.628588 -20.628588 0.12456086 -1.1692506 0.94611451 0.59681864 -20.628588 0 398200 -20.62859 -20.62859 -0.23901719 -0.1519982 0.1249739 -0.69002725 -20.62859 0 398300 -20.62859 -20.62859 0.022031661 0.18615627 -0.053108966 -0.066952324 -20.62859 0 398400 -20.62859 -20.62859 -0.01324473 -0.01691204 -0.015016682 -0.0078054665 -20.62859 0 398500 -20.62859 -20.62859 -0.00012602279 -0.00024577163 0.00011745049 -0.00024974722 -20.62859 0 398549 -20.62859 -20.62859 2.3036691e-06 -9.1816419e-06 -4.0932713e-06 2.0185921e-05 -20.62859 0 Loop time of 1.40427 on 1 procs for 534 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6285596645 -20.6285896963 -20.6285896963 Force two-norm initial, final = 0.0305646 6.24347e-08 Force max component initial, final = 0.0293142 2.5788e-08 Final line search alpha, max atom move = 1 2.5788e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1092 | 1.1092 | 1.1092 | 0.0 | 78.99 Neigh | 0.0063334 | 0.0063334 | 0.0063334 | 0.0 | 0.45 Comm | 0.13433 | 0.13433 | 0.13433 | 0.0 | 9.57 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.03 Modify | 0.0012133 | 0.0012133 | 0.0012133 | 0.0 | 0.09 Other | | 0.1528 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54270 ave 54270 max 54270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54270 Ave neighs/atom = 467.845 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 : 398549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398549 -20.631806 -20.631806 -13.481923 4.8850542 -2.5973972 -42.733427 -20.631806 0 398600 -20.631904 -20.631904 -1.1823578 -1.4031046 -0.041820778 -2.1021479 -20.631904 0 398700 -20.631908 -20.631908 -0.60160234 -1.2891598 0.68061158 -1.1962588 -20.631908 0 398800 -20.631909 -20.631909 -0.04222744 -0.1475643 0.054435772 -0.03355379 -20.631909 0 398900 -20.631909 -20.631909 0.024280005 0.015455778 0.032514966 0.024869272 -20.631909 0 399000 -20.631909 -20.631909 -0.0040242581 0.00028325123 -0.0092441364 -0.003111889 -20.631909 0 399100 -20.631909 -20.631909 -0.0044228751 -0.0014591563 -0.0069062334 -0.0049032357 -20.631909 0 399200 -20.631909 -20.631909 -0.0016199731 -0.001021101 -0.0018683581 -0.0019704603 -20.631909 0 399206 -20.631909 -20.631909 -0.00075087665 -0.001313061 -2.1406012e-05 -0.00091816296 -20.631909 0 Loop time of 1.61657 on 1 procs for 657 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6318063315 -20.6319089263 -20.6319089263 Force two-norm initial, final = 0.0568657 2.26493e-06 Force max component initial, final = 0.0545886 1.67706e-06 Final line search alpha, max atom move = 1 1.67706e-06 Iterations, force evaluations = 657 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3581 | 1.3581 | 1.3581 | 0.0 | 84.01 Neigh | 0.009346 | 0.009346 | 0.009346 | 0.0 | 0.58 Comm | 0.050586 | 0.050586 | 0.050586 | 0.0 | 3.13 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.02 Modify | 0.0013003 | 0.0013003 | 0.0013003 | 0.0 | 0.08 Other | | 0.1969 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54230 ave 54230 max 54230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54230 Ave neighs/atom = 467.5 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 : 399206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399206 -20.636605 -20.636605 -20.024477 6.2490835 -3.9651321 -62.357383 -20.636605 0 399300 -20.636822 -20.636822 0.053671389 -0.30281657 0.45649352 0.0073372238 -20.636822 0 399400 -20.636824 -20.636824 0.020420491 0.071335908 0.19717222 -0.20724666 -20.636824 0 399500 -20.636824 -20.636824 -0.00087105176 -0.01079763 0.05626124 -0.048076765 -20.636824 0 399600 -20.636824 -20.636824 -0.019256624 -0.0062926341 -0.033451642 -0.018025594 -20.636824 0 399700 -20.636824 -20.636824 -0.0019789838 -0.01220521 0.0078757405 -0.0016074814 -20.636824 0 399788 -20.636824 -20.636824 -0.00024088484 -0.00031376307 -0.0001797054 -0.00022918604 -20.636824 0 Loop time of 1.4042 on 1 procs for 582 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6366045171 -20.6368241766 -20.6368241766 Force two-norm initial, final = 0.0828412 6.5564e-07 Force max component initial, final = 0.0796449 4.00652e-07 Final line search alpha, max atom move = 1 4.00652e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1319 | 1.1319 | 1.1319 | 0.0 | 80.61 Neigh | 0.028963 | 0.028963 | 0.028963 | 0.0 | 2.06 Comm | 0.06906 | 0.06906 | 0.06906 | 0.0 | 4.92 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.07 Other | | 0.173 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54267 ave 54267 max 54267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54267 Ave neighs/atom = 467.819 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 : 399788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399788 -20.64299 -20.64299 -25.885199 7.8842058 -4.9136979 -80.626105 -20.64299 0 399800 -20.643289 -20.643289 -6.603799 0.99333466 -11.653698 -9.1510341 -20.643289 0 399900 -20.643364 -20.643364 -0.28862201 -0.024971042 -1.2048784 0.36398344 -20.643364 0 400000 -20.643365 -20.643365 -0.080886588 -0.064997492 -0.48953185 0.31186958 -20.643365 0 400100 -20.643366 -20.643366 0.26595053 0.1219057 0.16437374 0.51157214 -20.643366 0 400200 -20.643366 -20.643366 -0.0020381642 -0.018410742 -0.0023723042 0.014668554 -20.643366 0 400300 -20.643366 -20.643366 -0.011576447 -0.011595813 -0.013228522 -0.0099050056 -20.643366 0 400400 -20.643366 -20.643366 0.0024912302 0.001849364 0.0030454301 0.0025788963 -20.643366 0 400500 -20.643366 -20.643366 -0.00010304559 -0.00022997457 -0.00015345472 7.4292519e-05 -20.643366 0 400600 -20.643366 -20.643366 -1.1172858e-05 1.0254694e-05 -3.9945751e-06 -3.9778694e-05 -20.643366 0 400664 -20.643366 -20.643366 5.956593e-06 4.3247921e-06 4.7770599e-06 8.7679269e-06 -20.643366 0 Loop time of 2.99684 on 1 procs for 876 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6429896403 -20.6433656465 -20.6433656465 Force two-norm initial, final = 0.107102 1.44691e-08 Force max component initial, final = 0.102956 1.11963e-08 Final line search alpha, max atom move = 1 1.11963e-08 Iterations, force evaluations = 876 1751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3935 | 2.3935 | 2.3935 | 0.0 | 79.87 Neigh | 0.035731 | 0.035731 | 0.035731 | 0.0 | 1.19 Comm | 0.17222 | 0.17222 | 0.17222 | 0.0 | 5.75 Output | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.02 Modify | 0.0016475 | 0.0016475 | 0.0016475 | 0.0 | 0.05 Other | | 0.3932 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54308 ave 54308 max 54308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54308 Ave neighs/atom = 468.172 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 : 400664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400664 -20.650972 -20.650972 -32.011841 8.868245 -6.3098153 -98.593954 -20.650972 0 400700 -20.651495 -20.651495 -1.8680697 -4.0488149 -0.91557333 -0.63982097 -20.651495 0 400800 -20.651541 -20.651541 -0.18179726 -0.35588216 0.0073234131 -0.19683302 -20.651541 0 400900 -20.651541 -20.651541 -0.013596921 -0.0064260242 -0.017879794 -0.016484945 -20.651541 0 401000 -20.651541 -20.651541 -8.5352598e-05 -0.0005137146 0.00045968637 -0.00020202956 -20.651541 0 401019 -20.651541 -20.651541 -4.9352011e-07 -2.1973136e-05 2.3743865e-05 -3.2512899e-06 -20.651541 0 Loop time of 0.805117 on 1 procs for 355 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6509717825 -20.651541072 -20.651541072 Force two-norm initial, final = 0.130877 1.63843e-07 Force max component initial, final = 0.125864 3.63348e-08 Final line search alpha, max atom move = 0.5 1.81674e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58697 | 0.58697 | 0.58697 | 0.0 | 72.91 Neigh | 0.085962 | 0.085962 | 0.085962 | 0.0 | 10.68 Comm | 0.051956 | 0.051956 | 0.051956 | 0.0 | 6.45 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.03 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.10 Other | | 0.07923 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54353 ave 54353 max 54353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54353 Ave neighs/atom = 468.56 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 : 401019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401019 -20.660506 -20.660506 -37.193813 9.64311 -7.0760355 -114.14851 -20.660506 0 401100 -20.661276 -20.661276 -0.72611276 -5.6926294 10.207301 -6.6930094 -20.661276 0 401200 -20.661288 -20.661288 0.094578992 0.051648123 0.17551546 0.056573388 -20.661288 0 401300 -20.661288 -20.661288 0.010534746 -0.0029223484 0.0095204011 0.025006186 -20.661288 0 401400 -20.661288 -20.661288 -0.00061099787 -0.00023542517 -0.00086700625 -0.00073056218 -20.661288 0 401500 -20.661288 -20.661288 -4.4919125e-05 -4.2338442e-05 -3.9948786e-05 -5.2470146e-05 -20.661288 0 401600 -20.661288 -20.661288 -2.4405992e-06 -1.4430501e-06 -1.3815658e-06 -4.4971819e-06 -20.661288 0 401700 -20.661288 -20.661288 -5.0440435e-07 -4.8883271e-07 -4.8109588e-07 -5.4328447e-07 -20.661288 0 401800 -20.661288 -20.661288 6.5180747e-09 1.6717807e-09 8.6792877e-09 9.2031558e-09 -20.661288 0 401816 -20.661288 -20.661288 2.2001771e-09 5.5550028e-09 -3.3980745e-09 4.4436031e-09 -20.661288 0 Loop time of 1.79421 on 1 procs for 797 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6605062763 -20.6612882785 -20.6612882785 Force two-norm initial, final = 0.151482 1.33669e-11 Force max component initial, final = 0.14567 7.08567e-12 Final line search alpha, max atom move = 1 7.08567e-12 Iterations, force evaluations = 797 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4211 | 1.4211 | 1.4211 | 0.0 | 79.21 Neigh | 0.032941 | 0.032941 | 0.032941 | 0.0 | 1.84 Comm | 0.099998 | 0.099998 | 0.099998 | 0.0 | 5.57 Output | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.03 Modify | 0.0016594 | 0.0016594 | 0.0016594 | 0.0 | 0.09 Other | | 0.2379 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54353 ave 54353 max 54353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54353 Ave neighs/atom = 468.56 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 : 401816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401816 -20.671443 -20.671443 -41.244155 10.044271 -7.9945598 -125.78218 -20.671443 0 401900 -20.672396 -20.672396 -2.009135 -3.3503042 1.7395911 -4.4166921 -20.672396 0 402000 -20.672422 -20.672422 0.015399857 0.029712303 -0.059552914 0.076040183 -20.672422 0 402100 -20.672422 -20.672422 0.0056827823 -0.03654056 0.024616432 0.028972475 -20.672422 0 402200 -20.672422 -20.672422 -0.0033654024 -0.0071692868 -0.0046806135 0.001753693 -20.672422 0 402296 -20.672422 -20.672422 -0.0013356436 6.8962511e-05 4.2438266e-05 -0.0041183315 -20.672422 0 Loop time of 1.4261 on 1 procs for 480 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6714432905 -20.6724223139 -20.6724223139 Force two-norm initial, final = 0.167001 5.41168e-06 Force max component initial, final = 0.160452 5.25364e-06 Final line search alpha, max atom move = 1 5.25364e-06 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1044 | 1.1044 | 1.1044 | 0.0 | 77.44 Neigh | 0.079638 | 0.079638 | 0.079638 | 0.0 | 5.58 Comm | 0.065953 | 0.065953 | 0.065953 | 0.0 | 4.62 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.001116 | 0.001116 | 0.001116 | 0.0 | 0.08 Other | | 0.1747 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54389 ave 54389 max 54389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54389 Ave neighs/atom = 468.871 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 : 402296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402296 -20.683398 -20.683398 -44.462142 8.9899616 -8.3354116 -134.04098 -20.683398 0 402300 -20.684035 -20.684035 19.137414 46.934836 97.402849 -86.925442 -20.684035 0 402400 -20.684504 -20.684504 1.5330979 -0.67564061 -0.50244844 5.7773828 -20.684504 0 402500 -20.684518 -20.684518 0.082223689 0.54991267 -0.22133668 -0.081904921 -20.684518 0 402600 -20.684518 -20.684518 0.16230812 -0.057264737 0.54421138 -2.2283661e-05 -20.684518 0 402700 -20.684518 -20.684518 -0.15514844 -0.089849196 -0.11578119 -0.25981494 -20.684518 0 402800 -20.684518 -20.684518 0.00027291105 -0.0023232178 0.0016746818 0.0014672691 -20.684518 0 402900 -20.684518 -20.684518 -0.0005234259 -0.0014721306 4.7136611e-05 -0.00014528374 -20.684518 0 403000 -20.684518 -20.684518 2.4236128e-07 6.348215e-05 -6.999272e-05 7.2376547e-06 -20.684518 0 403100 -20.684518 -20.684518 6.9820812e-06 -9.3306337e-06 2.6976383e-05 3.3004946e-06 -20.684518 0 403200 -20.684518 -20.684518 1.0232494e-06 1.5992908e-06 4.182264e-07 1.052231e-06 -20.684518 0 403265 -20.684518 -20.684518 -2.9826148e-10 4.2597958e-09 -3.3158133e-09 -1.8387669e-09 -20.684518 0 Loop time of 2.28241 on 1 procs for 969 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6833978024 -20.6845184368 -20.6845184368 Force two-norm initial, final = 0.177775 7.98456e-12 Force max component initial, final = 0.170912 5.42844e-12 Final line search alpha, max atom move = 1 5.42844e-12 Iterations, force evaluations = 969 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9294 | 1.9294 | 1.9294 | 0.0 | 84.53 Neigh | 0.037502 | 0.037502 | 0.037502 | 0.0 | 1.64 Comm | 0.073515 | 0.073515 | 0.073515 | 0.0 | 3.22 Output | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.02 Modify | 0.0016425 | 0.0016425 | 0.0016425 | 0.0 | 0.07 Other | | 0.2398 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54461 ave 54461 max 54461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54461 Ave neighs/atom = 469.491 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 : 403265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403265 -20.695654 -20.695654 -44.10638 7.4441043 -7.6339947 -132.12925 -20.695654 0 403300 -20.696695 -20.696695 0.17460007 -1.0600342 -2.9244148 4.5082492 -20.696695 0 403400 -20.696771 -20.696771 -0.31091215 -0.94706032 -0.11205755 0.1263814 -20.696771 0 403500 -20.696771 -20.696771 -0.071500732 -0.09031772 -0.13735117 0.013166693 -20.696771 0 403600 -20.696771 -20.696771 -0.051673643 -0.052396388 -0.074140745 -0.028483796 -20.696771 0 403700 -20.696772 -20.696772 -0.11517102 -0.18556934 -0.078887482 -0.081056239 -20.696772 0 403800 -20.696772 -20.696772 0.026578211 0.034514433 0.024356564 0.020863636 -20.696772 0 403900 -20.696772 -20.696772 -0.0014457036 -0.0073540587 0.00046645039 0.0025504976 -20.696772 0 403971 -20.696772 -20.696772 -5.4640974e-07 -2.0336928e-05 1.6417065e-05 2.2806338e-06 -20.696772 0 Loop time of 2.07093 on 1 procs for 706 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6956540476 -20.6967715249 -20.6967715249 Force two-norm initial, final = 0.175234 1.1335e-06 Force max component initial, final = 0.168397 2.53137e-07 Final line search alpha, max atom move = 0.5 1.26569e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7202 | 1.7202 | 1.7202 | 0.0 | 83.06 Neigh | 0.039582 | 0.039582 | 0.039582 | 0.0 | 1.91 Comm | 0.078581 | 0.078581 | 0.078581 | 0.0 | 3.79 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.02 Modify | 0.0014453 | 0.0014453 | 0.0014453 | 0.0 | 0.07 Other | | 0.2308 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54509 ave 54509 max 54509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54509 Ave neighs/atom = 469.905 Neighbor list builds = 35 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403971 -20.706974 -20.706974 -39.872349 4.814635 -5.9980541 -118.43363 -20.706974 0 404000 -20.70776 -20.70776 -4.6925444 4.2241452 -3.981098 -14.32068 -20.70776 0 404100 -20.707875 -20.707875 0.31150534 0.26913706 0.33671727 0.32866169 -20.707875 0 404200 -20.707877 -20.707877 0.41299459 0.27616171 0.3771517 0.58567035 -20.707877 0 404300 -20.707878 -20.707878 -0.038862876 -0.45594473 -0.073908069 0.41326417 -20.707878 0 404400 -20.707878 -20.707878 0.010770762 0.019627829 0.0065264441 0.0061580129 -20.707878 0 404500 -20.707878 -20.707878 0.00033907516 7.5706292e-05 -0.001051204 0.0019927232 -20.707878 0 404600 -20.707878 -20.707878 3.8237656e-05 -7.5596825e-05 -1.6408659e-05 0.00020671845 -20.707878 0 404680 -20.707878 -20.707878 2.7317912e-07 -9.2790462e-06 8.7650962e-06 1.3334873e-06 -20.707878 0 Loop time of 2.4075 on 1 procs for 709 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7069737068 -20.7078777783 -20.7078777783 Force two-norm initial, final = 0.156985 1.71907e-08 Force max component initial, final = 0.150875 1.18147e-08 Final line search alpha, max atom move = 1 1.18147e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8939 | 1.8939 | 1.8939 | 0.0 | 78.67 Neigh | 0.099221 | 0.099221 | 0.099221 | 0.0 | 4.12 Comm | 0.164 | 0.164 | 0.164 | 0.0 | 6.81 Output | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.02 Modify | 0.001503 | 0.001503 | 0.001503 | 0.0 | 0.06 Other | | 0.2484 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54509 ave 54509 max 54509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54509 Ave neighs/atom = 469.905 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 : 404680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404680 -20.715596 -20.715596 -30.241076 0.92306521 -3.147307 -88.498986 -20.715596 0 404700 -20.716033 -20.716033 -2.9730883 -0.8307334 -9.960031 1.8714995 -20.716033 0 404800 -20.716097 -20.716097 -1.9867751 -0.92282729 -0.94658776 -4.0909102 -20.716097 0 404900 -20.7161 -20.7161 0.18147869 0.253511 0.084792081 0.20613298 -20.7161 0 405000 -20.7161 -20.7161 -0.025762704 -0.043162078 0.014668957 -0.048794992 -20.7161 0 405100 -20.7161 -20.7161 -0.0001780602 -0.00014275375 8.3581729e-05 -0.00047500857 -20.7161 0 405111 -20.7161 -20.7161 0.00032083188 0.00055954834 -0.00064492214 0.0010478694 -20.7161 0 Loop time of 1.22525 on 1 procs for 431 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7155962542 -20.7160996229 -20.7160996229 Force two-norm initial, final = 0.11721 1.74673e-06 Force max component initial, final = 0.112697 1.33447e-06 Final line search alpha, max atom move = 1 1.33447e-06 Iterations, force evaluations = 431 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92416 | 0.92416 | 0.92416 | 0.0 | 75.43 Neigh | 0.087052 | 0.087052 | 0.087052 | 0.0 | 7.10 Comm | 0.058161 | 0.058161 | 0.058161 | 0.0 | 4.75 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.08 Other | | 0.1546 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54521 ave 54521 max 54521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54521 Ave neighs/atom = 470.009 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 : 405111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405111 -20.719653 -20.719653 -13.912538 -3.3443631 1.5161672 -39.909419 -20.719653 0 405200 -20.719766 -20.719766 -1.6610434 -3.3428371 -0.65994304 -0.98035009 -20.719766 0 405300 -20.719767 -20.719767 -0.22741861 -0.46273619 -0.17809294 -0.041426692 -20.719767 0 405400 -20.719767 -20.719767 -0.040462662 -0.078136893 -0.054001497 0.010750403 -20.719767 0 405500 -20.719767 -20.719767 0.13110086 0.49124246 0.0073069581 -0.10524684 -20.719767 0 405600 -20.719767 -20.719767 -0.060665348 -0.22174982 -0.027376693 0.06713047 -20.719767 0 405700 -20.719767 -20.719767 -0.00098121043 0.005019512 -0.0074945443 -0.00046859905 -20.719767 0 405800 -20.719767 -20.719767 0.00089604396 0.0014785422 0.0026582925 -0.0014487028 -20.719767 0 405900 -20.719767 -20.719767 -0.00088814489 8.5932392e-05 -0.00045867032 -0.0022916968 -20.719767 0 406000 -20.719767 -20.719767 1.8686692e-06 2.2223726e-06 1.8086533e-06 1.5749818e-06 -20.719767 0 406095 -20.719767 -20.719767 4.2220043e-07 6.5178578e-07 8.291671e-07 -2.1435159e-07 -20.719767 0 Loop time of 3.2412 on 1 procs for 984 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.719652728 -20.7197671617 -20.7197671617 Force two-norm initial, final = 0.0533406 1.3815e-09 Force max component initial, final = 0.0508077 1.05546e-09 Final line search alpha, max atom move = 1 1.05546e-09 Iterations, force evaluations = 984 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.631 | 2.631 | 2.631 | 0.0 | 81.17 Neigh | 0.036169 | 0.036169 | 0.036169 | 0.0 | 1.12 Comm | 0.11597 | 0.11597 | 0.11597 | 0.0 | 3.58 Output | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.02 Modify | 0.0020556 | 0.0020556 | 0.0020556 | 0.0 | 0.06 Other | | 0.4554 | | | 14.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54530 ave 54530 max 54530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54530 Ave neighs/atom = 470.086 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 : 406095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406095 -20.718075 -20.718075 5.9650098 -8.1489984 7.191247 18.852781 -20.718075 0 406100 -20.7181 -20.7181 -9.2220329 -20.19054 2.3354296 -9.8109883 -20.7181 0 406200 -20.718113 -20.718113 -0.10255943 -0.12341091 -0.0082740137 -0.17599335 -20.718113 0 406300 -20.718113 -20.718113 -0.029466463 -0.06002368 -0.019093556 -0.0092821537 -20.718113 0 406400 -20.718113 -20.718113 -0.10488749 0.0053144772 -0.071006878 -0.24897006 -20.718113 0 406500 -20.718113 -20.718113 0.0010023776 0.0038678857 -0.00016828318 -0.00069246971 -20.718113 0 406600 -20.718113 -20.718113 0.00098406741 -0.0031782449 0.0041279381 0.0020025091 -20.718113 0 406700 -20.718113 -20.718113 4.4138362e-05 7.9485345e-05 -3.5819484e-06 5.651169e-05 -20.718113 0 406800 -20.718113 -20.718113 -3.2481691e-08 -9.1818921e-07 7.2684595e-07 9.3898191e-08 -20.718113 0 406900 -20.718113 -20.718113 -9.341259e-09 -1.3086874e-08 -1.859635e-08 3.659447e-09 -20.718113 0 406953 -20.718113 -20.718113 4.8532703e-09 -8.4603217e-10 5.9651258e-09 9.4407174e-09 -20.718113 0 Loop time of 2.53714 on 1 procs for 858 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.71807498 -20.7181131232 -20.7181131232 Force two-norm initial, final = 0.0292188 1.6499e-11 Force max component initial, final = 0.0239981 1.20171e-11 Final line search alpha, max atom move = 1 1.20171e-11 Iterations, force evaluations = 858 1715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0889 | 2.0889 | 2.0889 | 0.0 | 82.33 Neigh | 0.037083 | 0.037083 | 0.037083 | 0.0 | 1.46 Comm | 0.095564 | 0.095564 | 0.095564 | 0.0 | 3.77 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.02 Modify | 0.0017865 | 0.0017865 | 0.0017865 | 0.0 | 0.07 Other | | 0.3134 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54549 ave 54549 max 54549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54549 Ave neighs/atom = 470.25 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406953 -20.711426 -20.711426 25.888032 -11.003524 12.54004 76.127582 -20.711426 0 407000 -20.711742 -20.711742 -0.83090353 -2.7441261 -1.7805445 2.0319601 -20.711742 0 407100 -20.711755 -20.711755 -0.31621226 -0.88813488 -1.4971741 1.4366723 -20.711755 0 407200 -20.711757 -20.711757 0.033980028 0.18400705 0.65357664 -0.7356436 -20.711757 0 407300 -20.711758 -20.711758 -0.046938911 -0.29476841 0.16764706 -0.013695384 -20.711758 0 407400 -20.711759 -20.711759 0.13854958 0.20318851 0.25249403 -0.0400338 -20.711759 0 407500 -20.711759 -20.711759 -0.064484873 0.12688844 -0.11912064 -0.20122242 -20.711759 0 407600 -20.711759 -20.711759 -0.0044775394 0.037851616 -0.036999721 -0.014284513 -20.711759 0 407700 -20.711759 -20.711759 0.0030287918 0.0040503098 0.0053186887 -0.00028262291 -20.711759 0 407800 -20.711759 -20.711759 0.0030283962 0.0085360091 0.0012186009 -0.00066942143 -20.711759 0 407900 -20.711759 -20.711759 0.00036121846 6.7932827e-05 0.00027974759 0.00073597495 -20.711759 0 408000 -20.711759 -20.711759 2.712538e-05 -1.144172e-05 3.6367027e-05 5.6450831e-05 -20.711759 0 408100 -20.711759 -20.711759 -3.1911673e-07 1.3627047e-06 -3.2756726e-06 9.5561772e-07 -20.711759 0 408191 -20.711759 -20.711759 -1.3630974e-08 -1.2330866e-08 -1.6845985e-08 -1.1716072e-08 -20.711759 0 Loop time of 3.41087 on 1 procs for 1238 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7114261659 -20.7117586654 -20.7117586654 Force two-norm initial, final = 0.103061 3.0528e-11 Force max component initial, final = 0.0969093 2.14477e-11 Final line search alpha, max atom move = 1 2.14477e-11 Iterations, force evaluations = 1238 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7373 | 2.7373 | 2.7373 | 0.0 | 80.25 Neigh | 0.072102 | 0.072102 | 0.072102 | 0.0 | 2.11 Comm | 0.20999 | 0.20999 | 0.20999 | 0.0 | 6.16 Output | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.02 Modify | 0.0025289 | 0.0025289 | 0.0025289 | 0.0 | 0.07 Other | | 0.3881 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54537 ave 54537 max 54537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54537 Ave neighs/atom = 470.147 Neighbor list builds = 33 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 : 408191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408191 -20.701575 -20.701575 39.226424 -14.238688 15.83645 116.08151 -20.701575 0 408200 -20.702095 -20.702095 -1.016443 58.81482 -61.594138 -0.27001122 -20.702095 0 408300 -20.702298 -20.702298 -0.4381496 -1.4601551 0.32905708 -0.18335074 -20.702298 0 408400 -20.702302 -20.702302 0.074930455 0.06458837 0.026793966 0.13340903 -20.702302 0 408500 -20.702302 -20.702302 0.068250731 0.073547961 0.080720367 0.050483865 -20.702302 0 408600 -20.702302 -20.702302 0.0049292385 0.0032933588 0.0060287118 0.0054656449 -20.702302 0 408700 -20.702302 -20.702302 0.00083109987 0.0014416076 0.00019482529 0.00085686673 -20.702302 0 408743 -20.702302 -20.702302 -0.00099048138 -0.00041654854 -0.001921337 -0.00063355855 -20.702302 0 Loop time of 1.84364 on 1 procs for 552 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7015749513 -20.7023018171 -20.7023018171 Force two-norm initial, final = 0.156038 2.64817e-06 Force max component initial, final = 0.147801 2.44694e-06 Final line search alpha, max atom move = 1 2.44694e-06 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5093 | 1.5093 | 1.5093 | 0.0 | 81.86 Neigh | 0.037146 | 0.037146 | 0.037146 | 0.0 | 2.01 Comm | 0.10966 | 0.10966 | 0.10966 | 0.0 | 5.95 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.02 Modify | 0.0012565 | 0.0012565 | 0.0012565 | 0.0 | 0.07 Other | | 0.186 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54529 ave 54529 max 54529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54529 Ave neighs/atom = 470.078 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 : 408743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408743 -20.690507 -20.690507 45.90102 -15.907515 16.631678 136.9789 -20.690507 0 408800 -20.691433 -20.691433 -1.5116282 -8.2401176 2.0933412 1.6118917 -20.691433 0 408900 -20.691475 -20.691475 -0.069705504 -0.55473577 0.2223884 0.12323085 -20.691475 0 409000 -20.691476 -20.691476 -0.25336758 -0.25975102 -0.58060173 0.080250013 -20.691476 0 409100 -20.691477 -20.691477 0.020801281 -0.045578216 0.52688043 -0.41889837 -20.691477 0 409200 -20.691477 -20.691477 0.047920883 0.027269658 0.07281038 0.043682611 -20.691477 0 409300 -20.691477 -20.691477 0.0045444349 0.0086458835 0.0052217697 -0.00023434837 -20.691477 0 409400 -20.691477 -20.691477 0.00066167336 0.00082506266 0.00047053021 0.00068942723 -20.691477 0 409450 -20.691477 -20.691477 0.00013211338 0.00012971193 0.00013524817 0.00013138005 -20.691477 0 Loop time of 2.04472 on 1 procs for 707 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6905069682 -20.6914767742 -20.6914767742 Force two-norm initial, final = 0.183536 3.29701e-07 Force max component initial, final = 0.174465 1.72314e-07 Final line search alpha, max atom move = 1 1.72314e-07 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6126 | 1.6126 | 1.6126 | 0.0 | 78.87 Neigh | 0.1225 | 0.1225 | 0.1225 | 0.0 | 5.99 Comm | 0.11445 | 0.11445 | 0.11445 | 0.0 | 5.60 Output | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.02 Modify | 0.0012741 | 0.0012741 | 0.0012741 | 0.0 | 0.06 Other | | 0.1934 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54426 ave 54426 max 54426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54426 Ave neighs/atom = 469.19 Neighbor list builds = 43 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409450 -20.684374 -20.684374 28.32699 6.1086175 -4.4640267 83.336379 -20.684374 0 409500 -20.684733 -20.684733 0.29229842 0.55983504 0.2405719 0.076488332 -20.684733 0 409600 -20.684743 -20.684743 -0.34482944 -0.94700021 -0.050780795 -0.036707316 -20.684743 0 409700 -20.684743 -20.684743 -0.0033836582 -0.092299019 0.0193465 0.062801544 -20.684743 0 409800 -20.684743 -20.684743 0.0060877224 0.00230028 0.0083661203 0.007596767 -20.684743 0 409829 -20.684743 -20.684743 -1.3381683e-05 -8.7041154e-05 3.5774096e-05 1.1122009e-05 -20.684743 0 Loop time of 1.12335 on 1 procs for 379 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6843744766 -20.6847432001 -20.6847432001 Force two-norm initial, final = 0.110626 1.3176e-06 Force max component initial, final = 0.106183 2.82522e-07 Final line search alpha, max atom move = 0.5 1.41261e-07 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91367 | 0.91367 | 0.91367 | 0.0 | 81.33 Neigh | 0.021827 | 0.021827 | 0.021827 | 0.0 | 1.94 Comm | 0.031915 | 0.031915 | 0.031915 | 0.0 | 2.84 Output | 0.020248 | 0.020248 | 0.020248 | 0.0 | 1.80 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.08 Other | | 0.1348 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54442 ave 54442 max 54442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54442 Ave neighs/atom = 469.328 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 : 409829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409829 -20.672535 -20.672535 48.666795 -13.940748 13.271387 146.66975 -20.672535 0 409900 -20.673596 -20.673596 -2.3856067 -0.85065988 -5.7764376 -0.52972254 -20.673596 0 410000 -20.673604 -20.673604 -0.21062204 -0.11216566 -0.43665991 -0.08304056 -20.673604 0 410100 -20.673605 -20.673605 -0.071609448 -0.19682546 -0.08835945 0.070356565 -20.673605 0 410200 -20.673605 -20.673605 0.0087589556 -0.0021637602 -0.00011890928 0.028559536 -20.673605 0 410300 -20.673605 -20.673605 -0.0037312556 0.0034366188 -0.018653797 0.0040234117 -20.673605 0 410400 -20.673605 -20.673605 -0.00013553465 -0.00021786614 -7.8841945e-05 -0.00010989585 -20.673605 0 410500 -20.673605 -20.673605 -7.2280007e-05 9.3520431e-05 -6.6220004e-05 -0.00024414045 -20.673605 0 410600 -20.673605 -20.673605 -2.2626558e-06 -3.5037302e-06 -3.7341255e-06 4.498883e-07 -20.673605 0 410700 -20.673605 -20.673605 -3.9047724e-06 -3.5144125e-06 -4.6604905e-06 -3.5394143e-06 -20.673605 0 410800 -20.673605 -20.673605 -9.4278728e-08 -6.1621811e-08 -3.9644166e-08 -1.8157021e-07 -20.673605 0 410889 -20.673605 -20.673605 -1.7238678e-09 3.4629178e-09 4.6411926e-09 -1.3275714e-08 -20.673605 0 Loop time of 3.02589 on 1 procs for 1060 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6725351525 -20.6736049646 -20.6736049646 Force two-norm initial, final = 0.195381 6.73971e-11 Force max component initial, final = 0.186926 1.69187e-11 Final line search alpha, max atom move = 0.5 8.45936e-12 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.408 | 2.408 | 2.408 | 0.0 | 79.58 Neigh | 0.10436 | 0.10436 | 0.10436 | 0.0 | 3.45 Comm | 0.1508 | 0.1508 | 0.1508 | 0.0 | 4.98 Output | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.02 Modify | 0.018007 | 0.018007 | 0.018007 | 0.0 | 0.60 Other | | 0.3443 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54351 ave 54351 max 54351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54351 Ave neighs/atom = 468.543 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 : 410889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410889 -20.662617 -20.662617 44.202904 -13.514329 11.842398 134.28064 -20.662617 0 410900 -20.66334 -20.66334 -7.7256747 -6.0472692 -4.7590678 -12.370687 -20.66334 0 411000 -20.663514 -20.663514 -0.29433733 -0.12610646 -0.24932263 -0.5075829 -20.663514 0 411100 -20.663515 -20.663515 0.11867146 -0.043463679 0.40622577 -0.0067477056 -20.663515 0 411200 -20.663515 -20.663515 0.11272695 0.025674017 0.12995283 0.18255399 -20.663515 0 411300 -20.663515 -20.663515 0.0030663733 0.017870357 0.009957902 -0.018629139 -20.663515 0 411400 -20.663515 -20.663515 0.0015096344 0.0024299285 0.00059735371 0.001501621 -20.663515 0 411500 -20.663515 -20.663515 -0.00081684438 -0.00083741999 -0.00088184238 -0.00073127077 -20.663515 0 411595 -20.663515 -20.663515 8.1931662e-08 5.9690873e-08 1.9156025e-07 -5.45614e-09 -20.663515 0 Loop time of 1.62337 on 1 procs for 706 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.662617401 -20.6635147184 -20.6635147184 Force two-norm initial, final = 0.178901 5.66952e-09 Force max component initial, final = 0.171209 1.19699e-09 Final line search alpha, max atom move = 0.5 5.98497e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3309 | 1.3309 | 1.3309 | 0.0 | 81.98 Neigh | 0.030579 | 0.030579 | 0.030579 | 0.0 | 1.88 Comm | 0.058781 | 0.058781 | 0.058781 | 0.0 | 3.62 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.02 Modify | 0.0014305 | 0.0014305 | 0.0014305 | 0.0 | 0.09 Other | | 0.2014 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54355 ave 54355 max 54355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54355 Ave neighs/atom = 468.578 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 : 411595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411595 -20.654176 -20.654176 37.842411 -12.39874 10.051824 115.87415 -20.654176 0 411600 -20.654582 -20.654582 -90.007515 -92.638114 -74.043213 -103.34122 -20.654582 0 411700 -20.654848 -20.654848 -0.29047319 0.012420102 -0.0606487 -0.82319097 -20.654848 0 411800 -20.654848 -20.654848 0.042359088 0.17586245 0.12967769 -0.17846288 -20.654848 0 411900 -20.654849 -20.654849 0.010949892 -0.0068126633 0.017162461 0.022499877 -20.654849 0 412000 -20.654849 -20.654849 0.0021333363 0.0023399882 0.0017774195 0.0022826011 -20.654849 0 412017 -20.654849 -20.654849 2.7652621e-05 0.00010504927 -4.4518247e-05 2.2426837e-05 -20.654849 0 Loop time of 1.07154 on 1 procs for 422 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6541755445 -20.6548485514 -20.6548485514 Force two-norm initial, final = 0.154455 1.15693e-06 Force max component initial, final = 0.147799 2.09735e-07 Final line search alpha, max atom move = 0.5 1.04867e-07 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84265 | 0.84265 | 0.84265 | 0.0 | 78.64 Neigh | 0.054475 | 0.054475 | 0.054475 | 0.0 | 5.08 Comm | 0.060789 | 0.060789 | 0.060789 | 0.0 | 5.67 Output | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.04 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.06 Other | | 0.1125 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54294 ave 54294 max 54294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54294 Ave neighs/atom = 468.052 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 : 412017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412017 -20.647302 -20.647302 31.28307 -10.327797 8.0796293 96.097379 -20.647302 0 412100 -20.647758 -20.647758 0.71658747 0.81266435 0.561605 0.77549306 -20.647758 0 412200 -20.647763 -20.647763 -0.049991603 -0.071965377 -0.020715275 -0.057294157 -20.647763 0 412300 -20.647763 -20.647763 0.0089984045 0.011726718 0.0066928909 0.0085756044 -20.647763 0 412379 -20.647763 -20.647763 4.3701451e-07 2.6915818e-06 9.8479755e-07 -2.3653358e-06 -20.647763 0 Loop time of 1.00251 on 1 procs for 362 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6473022614 -20.647762838 -20.647762838 Force two-norm initial, final = 0.127974 1.45872e-07 Force max component initial, final = 0.122617 3.12552e-08 Final line search alpha, max atom move = 0.5 1.56276e-08 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8135 | 0.8135 | 0.8135 | 0.0 | 81.15 Neigh | 0.036432 | 0.036432 | 0.036432 | 0.0 | 3.63 Comm | 0.034706 | 0.034706 | 0.034706 | 0.0 | 3.46 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.08 Other | | 0.117 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54286 ave 54286 max 54286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54286 Ave neighs/atom = 467.983 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 : 412379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412379 -20.642031 -20.642031 23.659068 -8.4634725 6.0834415 73.357234 -20.642031 0 412400 -20.642276 -20.642276 -6.9160667 -10.98624 -5.2894929 -4.4724672 -20.642276 0 412500 -20.642307 -20.642307 0.070373649 0.14955795 -0.10050577 0.16206877 -20.642307 0 412600 -20.642308 -20.642308 0.014819387 -0.010556763 -0.00048411333 0.055499037 -20.642308 0 412700 -20.642308 -20.642308 -0.0019275703 -0.0018670193 -0.0012471138 -0.0026685779 -20.642308 0 412800 -20.642308 -20.642308 -1.4200567e-05 -5.4136803e-05 2.4217354e-05 -1.268225e-05 -20.642308 0 412821 -20.642308 -20.642308 -0.00011836076 -8.9913127e-05 -0.00013269091 -0.00013247823 -20.642308 0 Loop time of 1.13866 on 1 procs for 442 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6420314115 -20.6423076844 -20.6423076844 Force two-norm initial, final = 0.097803 2.98001e-07 Force max component initial, final = 0.0936291 1.69395e-07 Final line search alpha, max atom move = 1 1.69395e-07 Iterations, force evaluations = 442 883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.924 | 0.924 | 0.924 | 0.0 | 81.15 Neigh | 0.02526 | 0.02526 | 0.02526 | 0.0 | 2.22 Comm | 0.060053 | 0.060053 | 0.060053 | 0.0 | 5.27 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.03 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.08 Other | | 0.1282 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54157 ave 54157 max 54157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54157 Ave neighs/atom = 466.871 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 : 412821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412821 -20.63835 -20.63835 16.444537 -6.4073371 4.2960832 51.444865 -20.63835 0 412900 -20.638487 -20.638487 -0.51385477 -0.42818506 -0.95234254 -0.16103672 -20.638487 0 413000 -20.638488 -20.638488 0.0095067853 0.036156234 0.010645965 -0.018281843 -20.638488 0 413100 -20.638488 -20.638488 0.01016595 0.015059748 0.0097180536 0.0057200475 -20.638488 0 413200 -20.638488 -20.638488 -0.00029787712 0.00039195403 -0.00099717686 -0.00028840853 -20.638488 0 413300 -20.638488 -20.638488 -0.00023589747 -0.00054954652 -0.00049746669 0.00033932081 -20.638488 0 413400 -20.638488 -20.638488 0.00017159455 0.00014675395 0.00015487229 0.00021315743 -20.638488 0 413500 -20.638488 -20.638488 -3.0395388e-05 9.2424203e-05 7.116818e-05 -0.00025477855 -20.638488 0 413600 -20.638488 -20.638488 3.9487415e-05 0.00012760711 0.00010763535 -0.00011678021 -20.638488 0 413602 -20.638488 -20.638488 1.6141233e-05 8.1061849e-06 6.8860042e-06 3.3431511e-05 -20.638488 0 Loop time of 2.43275 on 1 procs for 781 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6383502969 -20.6384876959 -20.6384876959 Force two-norm initial, final = 0.0686473 7.45199e-08 Force max component initial, final = 0.0656767 4.268e-08 Final line search alpha, max atom move = 1 4.268e-08 Iterations, force evaluations = 781 1559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0093 | 2.0093 | 2.0093 | 0.0 | 82.59 Neigh | 0.037022 | 0.037022 | 0.037022 | 0.0 | 1.52 Comm | 0.13351 | 0.13351 | 0.13351 | 0.0 | 5.49 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.01 Modify | 0.0013382 | 0.0013382 | 0.0013382 | 0.0 | 0.06 Other | | 0.2513 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54249 ave 54249 max 54249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54249 Ave neighs/atom = 467.664 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413602 -20.636241 -20.636241 9.5697241 -3.4407425 2.5000947 29.64982 -20.636241 0 413700 -20.636288 -20.636288 -0.095182135 -0.14436602 -0.078783929 -0.062396455 -20.636288 0 413800 -20.636288 -20.636288 -0.0011943934 -0.0016641878 -0.0011141289 -0.00080486336 -20.636288 0 413822 -20.636288 -20.636288 0.0023005352 0.0028622154 0.0024790647 0.0015603254 -20.636288 0 Loop time of 0.370759 on 1 procs for 220 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 = -20.6362407095 -20.6362879706 -20.6362879706 Force two-norm initial, final = 0.0395491 5.3853e-06 Force max component initial, final = 0.0378585 3.65503e-06 Final line search alpha, max atom move = 1 3.65503e-06 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30393 | 0.30393 | 0.30393 | 0.0 | 81.98 Neigh | 0.0073152 | 0.0073152 | 0.0073152 | 0.0 | 1.97 Comm | 0.017162 | 0.017162 | 0.017162 | 0.0 | 4.63 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.11 Other | | 0.04183 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54250 ave 54250 max 54250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54250 Ave neighs/atom = 467.672 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 : 413822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413822 -20.63569 -20.63569 2.6120471 -0.72718555 0.74609562 7.8172312 -20.63569 0 413900 -20.635695 -20.635695 0.10333843 0.019702607 0.070155409 0.22015728 -20.635695 0 414000 -20.635696 -20.635696 0.072538182 0.13998051 0.065914199 0.011719838 -20.635696 0 414100 -20.635696 -20.635696 0.0015878403 0.0013473815 0.0072102354 -0.0037940961 -20.635696 0 414177 -20.635696 -20.635696 2.3776263e-07 -2.5700639e-06 4.4035915e-06 -1.1202397e-06 -20.635696 0 Loop time of 0.599874 on 1 procs for 355 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6356902733 -20.6356955426 -20.6356955426 Force two-norm initial, final = 0.0106084 2.12375e-07 Force max component initial, final = 0.00998245 4.47032e-08 Final line search alpha, max atom move = 0.5 2.23516e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50484 | 0.50484 | 0.50484 | 0.0 | 84.16 Neigh | 0.0058193 | 0.0058193 | 0.0058193 | 0.0 | 0.97 Comm | 0.025325 | 0.025325 | 0.025325 | 0.0 | 4.22 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.10 Other | | 0.06312 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54245 ave 54245 max 54245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54245 Ave neighs/atom = 467.629 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 : 414177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414177 -20.636695 -20.636695 -4.0376876 1.7973208 -0.93269862 -12.977685 -20.636695 0 414200 -20.636705 -20.636705 0.10670429 0.079642305 0.16125953 0.079211033 -20.636705 0 414300 -20.636705 -20.636705 -0.13851716 -0.78406563 0.29764518 0.070868981 -20.636705 0 414400 -20.636706 -20.636706 -0.083201247 -0.20967786 -0.086659886 0.046734004 -20.636706 0 414500 -20.636706 -20.636706 0.01704102 -0.0021191861 0.015248131 0.037994117 -20.636706 0 414600 -20.636706 -20.636706 0.0023081843 0.0047822123 0.00045776039 0.0016845802 -20.636706 0 414700 -20.636706 -20.636706 -0.0022615306 -0.0049835285 -0.001091536 -0.00070952744 -20.636706 0 414800 -20.636706 -20.636706 0.0020925912 0.0017532122 0.0031923221 0.0013322392 -20.636706 0 414900 -20.636706 -20.636706 2.6420258e-05 0.00043714529 -5.2368299e-05 -0.00030551621 -20.636706 0 415000 -20.636706 -20.636706 -7.178959e-05 3.6544679e-05 -2.4738488e-05 -0.00022717496 -20.636706 0 415075 -20.636706 -20.636706 -0.00010064699 -0.0001423137 -4.6767402e-05 -0.00011285986 -20.636706 0 Loop time of 1.83391 on 1 procs for 898 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6366947046 -20.636705548 -20.636705548 Force two-norm initial, final = 0.0174255 2.41111e-07 Force max component initial, final = 0.0165727 1.81728e-07 Final line search alpha, max atom move = 1 1.81728e-07 Iterations, force evaluations = 898 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5256 | 1.5256 | 1.5256 | 0.0 | 83.19 Neigh | 0.001982 | 0.001982 | 0.001982 | 0.0 | 0.11 Comm | 0.092494 | 0.092494 | 0.092494 | 0.0 | 5.04 Output | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.03 Modify | 0.0018618 | 0.0018618 | 0.0018618 | 0.0 | 0.10 Other | | 0.2115 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54246 ave 54246 max 54246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54246 Ave neighs/atom = 467.638 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 : 415075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415075 -20.63926 -20.63926 -10.708014 4.2356221 -2.898479 -33.461185 -20.63926 0 415100 -20.639317 -20.639317 1.4314484 1.909713 2.211151 0.17348116 -20.639317 0 415200 -20.639322 -20.639322 0.67399706 0.31955552 0.71578553 0.98665013 -20.639322 0 415300 -20.639322 -20.639322 -0.19238026 -0.04897138 0.077687889 -0.6058573 -20.639322 0 415400 -20.639323 -20.639323 -0.094735513 -0.071344355 -0.20826738 -0.0045948037 -20.639323 0 415500 -20.639323 -20.639323 0.001076429 0.003890804 0.00083750283 -0.0014990199 -20.639323 0 415600 -20.639323 -20.639323 -0.00071421886 -0.00082905813 -0.0013601988 4.6600367e-05 -20.639323 0 415700 -20.639323 -20.639323 0.00012036828 0.00014349705 9.8159156e-05 0.00011944865 -20.639323 0 415773 -20.639323 -20.639323 2.9183844e-06 6.7315177e-06 8.9920487e-07 1.1244305e-06 -20.639323 0 Loop time of 1.43146 on 1 procs for 698 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6392596032 -20.6393226019 -20.6393226019 Force two-norm initial, final = 0.0446742 1.05128e-08 Force max component initial, final = 0.0427286 8.59478e-09 Final line search alpha, max atom move = 1 8.59478e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2078 | 1.2078 | 1.2078 | 0.0 | 84.38 Neigh | 0.010904 | 0.010904 | 0.010904 | 0.0 | 0.76 Comm | 0.052908 | 0.052908 | 0.052908 | 0.0 | 3.70 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.02 Modify | 0.0012929 | 0.0012929 | 0.0012929 | 0.0 | 0.09 Other | | 0.1582 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54255 ave 54255 max 54255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54255 Ave neighs/atom = 467.716 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 : 415773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415773 -20.643399 -20.643399 -17.006239 6.1730746 -4.2895716 -52.902219 -20.643399 0 415800 -20.643543 -20.643543 -0.57554671 -1.3936971 -0.70155753 0.36861447 -20.643543 0 415900 -20.643558 -20.643558 -0.071219788 -0.09652484 -0.18255177 0.065417247 -20.643558 0 416000 -20.643559 -20.643559 -0.0015076052 -0.0051553593 -0.015883953 0.016516496 -20.643559 0 416100 -20.643559 -20.643559 -0.00032196815 -0.00062765269 -0.0016708391 0.0013325874 -20.643559 0 416200 -20.643559 -20.643559 -4.5128502e-05 7.0065519e-05 1.2387881e-05 -0.00021783891 -20.643559 0 416300 -20.643559 -20.643559 1.5694692e-07 2.7465126e-07 1.1333458e-07 8.2854913e-08 -20.643559 0 416400 -20.643559 -20.643559 1.4615839e-09 6.6040352e-09 -1.0710937e-08 8.4916534e-09 -20.643559 0 416428 -20.643559 -20.643559 -2.5041597e-09 -3.3440992e-09 -8.5818399e-10 -3.310196e-09 -20.643559 0 Loop time of 1.12464 on 1 procs for 655 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6433993853 -20.6435585611 -20.6435585611 Force two-norm initial, final = 0.0705147 6.15288e-12 Force max component initial, final = 0.0675463 4.26892e-12 Final line search alpha, max atom move = 1 4.26892e-12 Iterations, force evaluations = 655 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92952 | 0.92952 | 0.92952 | 0.0 | 82.65 Neigh | 0.018154 | 0.018154 | 0.018154 | 0.0 | 1.61 Comm | 0.054224 | 0.054224 | 0.054224 | 0.0 | 4.82 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.02 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.09 Other | | 0.1214 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54309 ave 54309 max 54309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54309 Ave neighs/atom = 468.181 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 : 416428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416428 -20.64913 -20.64913 -23.428604 7.8379527 -5.9543477 -72.169418 -20.64913 0 416500 -20.649422 -20.649422 -1.0199961 -1.3836342 -1.4464068 -0.22994725 -20.649422 0 416600 -20.649426 -20.649426 -0.066444866 -0.30598542 0.77752593 -0.6708751 -20.649426 0 416700 -20.649427 -20.649427 0.2037374 -0.16627897 0.66475119 0.11274 -20.649427 0 416800 -20.649428 -20.649428 -0.49614958 0.60659889 -0.68662506 -1.4084226 -20.649428 0 416900 -20.649428 -20.649428 -0.028062208 -0.024936281 -0.012142898 -0.047107445 -20.649428 0 417000 -20.649428 -20.649428 0.018480113 0.018201741 0.01013563 0.027102969 -20.649428 0 417100 -20.649428 -20.649428 -0.015801573 -0.010556141 -0.0055428127 -0.031305764 -20.649428 0 417200 -20.649428 -20.649428 -0.0072672673 -0.0083921899 -0.0091194398 -0.0042901724 -20.649428 0 417300 -20.649428 -20.649428 -4.6973882e-05 -9.2481361e-05 0.0015870163 -0.0016354566 -20.649428 0 417400 -20.649428 -20.649428 0.001273054 0.00058920991 -0.0015089639 0.004738916 -20.649428 0 417468 -20.649428 -20.649428 0.0020497318 0.0025249205 0.0021353419 0.001488933 -20.649428 0 Loop time of 1.78291 on 1 procs for 1040 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6491301232 -20.649427934 -20.649427934 Force two-norm initial, final = 0.0960851 5.04825e-06 Force max component initial, final = 0.09213 3.22236e-06 Final line search alpha, max atom move = 1 3.22236e-06 Iterations, force evaluations = 1040 2079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4743 | 1.4743 | 1.4743 | 0.0 | 82.69 Neigh | 0.02396 | 0.02396 | 0.02396 | 0.0 | 1.34 Comm | 0.08704 | 0.08704 | 0.08704 | 0.0 | 4.88 Output | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.03 Modify | 0.0018139 | 0.0018139 | 0.0018139 | 0.0 | 0.10 Other | | 0.1952 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54352 ave 54352 max 54352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54352 Ave neighs/atom = 468.552 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 : 417468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417468 -20.656454 -20.656454 -29.283414 9.3242236 -7.356129 -89.818337 -20.656454 0 417500 -20.656895 -20.656895 0.082380807 -0.77972962 2.6507232 -1.6238512 -20.656895 0 417600 -20.656923 -20.656923 0.30212294 1.9525168 0.035510722 -1.0816587 -20.656923 0 417700 -20.656924 -20.656924 0.61337664 1.1995916 0.34092252 0.29961578 -20.656924 0 417800 -20.656925 -20.656925 0.51498364 0.66957772 0.28830629 0.58706693 -20.656925 0 417900 -20.656925 -20.656925 0.058183974 0.043618229 0.038855278 0.092078415 -20.656925 0 418000 -20.656925 -20.656925 -0.0071694326 -0.0044715491 0.0055602775 -0.022597026 -20.656925 0 418009 -20.656925 -20.656925 0.0012960407 0.00033132326 2.2034595e-05 0.0035347644 -20.656925 0 Loop time of 1.58826 on 1 procs for 541 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.656454225 -20.6569253112 -20.6569253112 Force two-norm initial, final = 0.119541 5.8679e-06 Force max component initial, final = 0.114632 4.51133e-06 Final line search alpha, max atom move = 1 4.51133e-06 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1967 | 1.1967 | 1.1967 | 0.0 | 75.35 Neigh | 0.051861 | 0.051861 | 0.051861 | 0.0 | 3.27 Comm | 0.11336 | 0.11336 | 0.11336 | 0.0 | 7.14 Output | 0.01251 | 0.01251 | 0.01251 | 0.0 | 0.79 Modify | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 0.07 Other | | 0.2128 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54384 ave 54384 max 54384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54384 Ave neighs/atom = 468.828 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 : 418009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418009 -20.665312 -20.665312 -34.346795 10.629089 -8.8048483 -104.86462 -20.665312 0 418100 -20.665962 -20.665962 -0.1347705 4.1882501 -1.2188948 -3.3736668 -20.665962 0 418200 -20.665971 -20.665971 0.19041055 1.2329316 0.22114826 -0.88284817 -20.665971 0 418300 -20.665973 -20.665973 -0.074938305 0.0081274465 0.026251731 -0.25919409 -20.665973 0 418400 -20.665973 -20.665973 0.013011731 -0.0039899509 -0.0027650285 0.045790171 -20.665973 0 418500 -20.665973 -20.665973 -0.00084188388 0.00035553406 -0.0019967506 -0.00088443507 -20.665973 0 418600 -20.665973 -20.665973 -2.9307711e-05 -2.8208039e-06 -6.4575562e-05 -2.0526768e-05 -20.665973 0 418700 -20.665973 -20.665973 -1.5799039e-06 -1.3049854e-06 -2.4395527e-06 -9.9517359e-07 -20.665973 0 418715 -20.665973 -20.665973 -1.023847e-09 -1.1934613e-08 4.9803095e-09 3.8827626e-09 -20.665973 0 Loop time of 2.36434 on 1 procs for 706 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.665312194 -20.6659734292 -20.6659734292 Force two-norm initial, final = 0.139641 2.47091e-10 Force max component initial, final = 0.133793 7.05833e-11 Final line search alpha, max atom move = 0.5 3.52916e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8916 | 1.8916 | 1.8916 | 0.0 | 80.00 Neigh | 0.11634 | 0.11634 | 0.11634 | 0.0 | 4.92 Comm | 0.12413 | 0.12413 | 0.12413 | 0.0 | 5.25 Output | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.02 Modify | 0.0014479 | 0.0014479 | 0.0014479 | 0.0 | 0.06 Other | | 0.2303 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54437 ave 54437 max 54437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54437 Ave neighs/atom = 469.284 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 : 418715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418715 -20.67552 -20.67552 -38.906049 11.434042 -10.018842 -118.13335 -20.67552 0 418800 -20.676355 -20.676355 0.14006298 3.6174577 4.8688965 -8.0661652 -20.676355 0 418900 -20.676368 -20.676368 -0.012295205 -0.037514998 0.051754749 -0.051125365 -20.676368 0 419000 -20.676368 -20.676368 -0.061526383 -0.027915227 -0.080445723 -0.076218198 -20.676368 0 419100 -20.676368 -20.676368 0.065845501 0.052502814 0.024023654 0.12101004 -20.676368 0 419200 -20.676368 -20.676368 -0.0056447061 -0.0059221774 -0.01145846 0.00044651917 -20.676368 0 419300 -20.676368 -20.676368 -0.0028926136 0.0012891895 -0.0047397219 -0.0052273083 -20.676368 0 419400 -20.676368 -20.676368 -0.00049143094 -0.00071939138 0.00084894435 -0.0016038458 -20.676368 0 419421 -20.676368 -20.676368 -4.3415229e-08 -3.4061016e-07 -8.2444955e-07 1.034814e-06 -20.676368 0 Loop time of 2.08424 on 1 procs for 706 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6755200821 -20.6763684328 -20.6763684328 Force two-norm initial, final = 0.157227 6.4615e-08 Force max component initial, final = 0.150667 1.601e-08 Final line search alpha, max atom move = 0.5 8.005e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6553 | 1.6553 | 1.6553 | 0.0 | 79.42 Neigh | 0.10606 | 0.10606 | 0.10606 | 0.0 | 5.09 Comm | 0.084425 | 0.084425 | 0.084425 | 0.0 | 4.05 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.0015898 | 0.0015898 | 0.0015898 | 0.0 | 0.08 Other | | 0.2366 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54441 ave 54441 max 54441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54441 Ave neighs/atom = 469.319 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 : 419421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419421 -20.686698 -20.686698 -41.480427 11.450214 -11.09323 -124.79826 -20.686698 0 419500 -20.687661 -20.687661 -1.3243308 0.030709811 -1.7507327 -2.2529694 -20.687661 0 419600 -20.687674 -20.687674 -0.11667982 -0.1523773 0.088998796 -0.28666097 -20.687674 0 419700 -20.687674 -20.687674 0.10319848 0.022006942 0.37301482 -0.085426334 -20.687674 0 419800 -20.687674 -20.687674 0.013923206 0.074647371 -0.045702365 0.012824611 -20.687674 0 419900 -20.687674 -20.687674 0.0010308834 0.0034939421 -0.0022936889 0.0018923969 -20.687674 0 420000 -20.687674 -20.687674 0.00010598137 0.00012146119 6.2440595e-05 0.00013404231 -20.687674 0 420100 -20.687674 -20.687674 2.6698377e-08 -1.6747337e-07 4.4949829e-09 2.4307352e-07 -20.687674 0 420127 -20.687674 -20.687674 -1.208458e-09 2.0326756e-08 1.3714069e-08 -3.7666199e-08 -20.687674 0 Loop time of 1.23751 on 1 procs for 706 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6866976813 -20.6876743062 -20.6876743062 Force two-norm initial, final = 0.166185 1.44805e-10 Force max component initial, final = 0.159103 4.80222e-11 Final line search alpha, max atom move = 0.5 2.40111e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0042 | 1.0042 | 1.0042 | 0.0 | 81.15 Neigh | 0.044749 | 0.044749 | 0.044749 | 0.0 | 3.62 Comm | 0.047188 | 0.047188 | 0.047188 | 0.0 | 3.81 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.02 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.09 Other | | 0.14 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54445 ave 54445 max 54445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54445 Ave neighs/atom = 469.353 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 : 420127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420127 -20.698113 -20.698113 -41.21563 11.010162 -11.422146 -123.23491 -20.698113 0 420200 -20.699069 -20.699069 0.01865063 -2.7308819 1.4458389 1.3409948 -20.699069 0 420300 -20.699079 -20.699079 0.85033188 -0.3925742 0.991757 1.9518128 -20.699079 0 420400 -20.699081 -20.699081 0.15311458 0.44431196 0.24395367 -0.22892188 -20.699081 0 420500 -20.699081 -20.699081 -0.063874159 -0.23226315 0.41830605 -0.37766537 -20.699081 0 420600 -20.699081 -20.699081 4.6587317e-05 0.0098839154 -0.016651519 0.0069073659 -20.699081 0 420700 -20.699081 -20.699081 -2.8802438e-05 1.8213167e-05 0.00064985707 -0.00075447755 -20.699081 0 420800 -20.699081 -20.699081 1.2115846e-06 -4.6183688e-06 -1.5759221e-06 9.8290446e-06 -20.699081 0 420900 -20.699081 -20.699081 3.5254055e-06 4.615442e-06 1.6174405e-06 4.3433338e-06 -20.699081 0 421000 -20.699081 -20.699081 -7.8808119e-07 -4.987526e-07 -9.7210653e-07 -8.9338443e-07 -20.699081 0 421100 -20.699081 -20.699081 1.1644203e-07 1.1316974e-07 4.3877598e-08 1.9227874e-07 -20.699081 0 421118 -20.699081 -20.699081 2.1462338e-08 -7.6155751e-10 8.2106516e-10 6.4327506e-08 -20.699081 0 Loop time of 1.89573 on 1 procs for 991 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6981132407 -20.6990809287 -20.6990809287 Force two-norm initial, final = 0.164218 1.36954e-10 Force max component initial, final = 0.157043 8.19801e-11 Final line search alpha, max atom move = 1 8.19801e-11 Iterations, force evaluations = 991 1981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6149 | 1.6149 | 1.6149 | 0.0 | 85.19 Neigh | 0.025766 | 0.025766 | 0.025766 | 0.0 | 1.36 Comm | 0.067284 | 0.067284 | 0.067284 | 0.0 | 3.55 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.02 Modify | 0.0017169 | 0.0017169 | 0.0017169 | 0.0 | 0.09 Other | | 0.1857 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54441 ave 54441 max 54441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54441 Ave neighs/atom = 469.319 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 : 421118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421118 -20.708517 -20.708517 -37.061833 9.0685491 -10.841027 -109.41302 -20.708517 0 421200 -20.709278 -20.709278 -0.18080277 0.18824511 0.19810565 -0.92875907 -20.709278 0 421300 -20.709285 -20.709285 -0.31756658 -0.17904981 -0.39600658 -0.37764336 -20.709285 0 421400 -20.709285 -20.709285 0.10434943 -0.07888034 0.13179877 0.26012986 -20.709285 0 421500 -20.709285 -20.709285 0.02902231 0.12987974 0.002362002 -0.045174809 -20.709285 0 421600 -20.709285 -20.709285 3.2166043e-05 -0.00016200126 -0.00029681287 0.00055531225 -20.709285 0 421700 -20.709285 -20.709285 0.00030254922 0.00065564738 0.00034639223 -9.4391939e-05 -20.709285 0 421800 -20.709285 -20.709285 -0.00021257647 -0.00024159178 -0.00023149123 -0.00016464641 -20.709285 0 421900 -20.709285 -20.709285 1.6860698e-07 8.2090524e-07 -6.4083535e-07 3.2575103e-07 -20.709285 0 422000 -20.709285 -20.709285 -8.5287419e-08 6.7815577e-08 -2.2414735e-07 -9.953049e-08 -20.709285 0 422077 -20.709285 -20.709285 2.0230467e-10 2.5327534e-10 4.0825944e-10 -5.4620767e-11 -20.709285 0 Loop time of 2.66214 on 1 procs for 959 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.708516989 -20.7092850398 -20.7092850398 Force two-norm initial, final = 0.145869 8.71834e-13 Force max component initial, final = 0.139372 5.19901e-13 Final line search alpha, max atom move = 1 5.19901e-13 Iterations, force evaluations = 959 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1769 | 2.1769 | 2.1769 | 0.0 | 81.77 Neigh | 0.084696 | 0.084696 | 0.084696 | 0.0 | 3.18 Comm | 0.1639 | 0.1639 | 0.1639 | 0.0 | 6.16 Output | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.02 Modify | 0.001857 | 0.001857 | 0.001857 | 0.0 | 0.07 Other | | 0.2344 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54473 ave 54473 max 54473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54473 Ave neighs/atom = 469.595 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 : 422077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422077 -20.716151 -20.716151 -26.798022 6.6201457 -8.1305579 -78.883653 -20.716151 0 422100 -20.716515 -20.716515 -1.6622893 -4.2442857 -2.0410561 1.298474 -20.716515 0 422200 -20.71655 -20.71655 -0.40849713 -0.55140986 -0.17522323 -0.49885831 -20.71655 0 422300 -20.716551 -20.716551 -0.0073842109 -0.081575109 -0.01477038 0.074192856 -20.716551 0 422400 -20.716551 -20.716551 -0.0027053111 -0.0034216193 -0.00079961334 -0.0038947008 -20.716551 0 422406 -20.716551 -20.716551 -0.00017355968 -0.0004885245 -5.6744119e-05 2.4589592e-05 -20.716551 0 Loop time of 0.896971 on 1 procs for 329 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7161509216 -20.7165509953 -20.7165509953 Force two-norm initial, final = 0.105281 1.06759e-06 Force max component initial, final = 0.100448 6.21844e-07 Final line search alpha, max atom move = 1 6.21844e-07 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69621 | 0.69621 | 0.69621 | 0.0 | 77.62 Neigh | 0.020196 | 0.020196 | 0.020196 | 0.0 | 2.25 Comm | 0.046778 | 0.046778 | 0.046778 | 0.0 | 5.22 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.09 Other | | 0.1328 | | | 14.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54485 ave 54485 max 54485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54485 Ave neighs/atom = 469.698 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 : 422406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422406 -20.719165 -20.719165 -9.7642358 3.7104519 -3.6547392 -29.34842 -20.719165 0 422500 -20.719234 -20.719234 0.0075937445 0.96390096 -0.55561127 -0.38550846 -20.719234 0 422600 -20.719235 -20.719235 -0.042873502 -0.056880865 -0.10070915 0.028969507 -20.719235 0 422700 -20.719235 -20.719235 -0.026016224 -0.013126291 -0.016934218 -0.047988162 -20.719235 0 422800 -20.719235 -20.719235 0.0075414186 0.01035069 -0.0022552168 0.014528782 -20.719235 0 422900 -20.719235 -20.719235 0.003707705 -0.00036860916 0.0045504433 0.0069412809 -20.719235 0 422936 -20.719235 -20.719235 0.00041262648 0.0015879625 0.0028244103 -0.0031744934 -20.719235 0 Loop time of 1.31576 on 1 procs for 530 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7191652456 -20.7192352027 -20.7192352027 Force two-norm initial, final = 0.0398608 6.30766e-06 Force max component initial, final = 0.0373621 4.0414e-06 Final line search alpha, max atom move = 1 4.0414e-06 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0545 | 1.0545 | 1.0545 | 0.0 | 80.14 Neigh | 0.0094521 | 0.0094521 | 0.0094521 | 0.0 | 0.72 Comm | 0.036713 | 0.036713 | 0.036713 | 0.0 | 2.79 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.06 Other | | 0.2141 | | | 16.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54501 ave 54501 max 54501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54501 Ave neighs/atom = 469.836 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 : 422936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422936 -20.71653 -20.71653 10.309151 -0.834678 1.7784454 29.983685 -20.71653 0 423000 -20.716599 -20.716599 0.67685153 0.95315865 0.33586142 0.74153451 -20.716599 0 423100 -20.7166 -20.7166 0.21529031 0.045345979 0.26075951 0.33976545 -20.7166 0 423200 -20.7166 -20.7166 -0.010590502 -0.021805992 -0.01363278 0.0036672661 -20.7166 0 423300 -20.7166 -20.7166 -0.0021527202 -0.0018715947 0.0016880008 -0.0062745669 -20.7166 0 423400 -20.7166 -20.7166 0.00044787808 0.00083658682 -0.00053868987 0.0010457373 -20.7166 0 423500 -20.7166 -20.7166 3.1328874e-05 8.5815873e-05 -5.5698989e-05 6.3869738e-05 -20.7166 0 423600 -20.7166 -20.7166 4.0885138e-07 6.1795845e-06 -7.0808764e-06 2.127846e-06 -20.7166 0 423673 -20.7166 -20.7166 6.0112725e-09 1.8979015e-06 -1.3312128e-06 -5.4865491e-07 -20.7166 0 Loop time of 2.46719 on 1 procs for 737 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7165304307 -20.7165997958 -20.7165997958 Force two-norm initial, final = 0.0402784 3.06074e-09 Force max component initial, final = 0.0381675 2.41621e-09 Final line search alpha, max atom move = 1 2.41621e-09 Iterations, force evaluations = 737 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0368 | 2.0368 | 2.0368 | 0.0 | 82.56 Neigh | 0.020719 | 0.020719 | 0.020719 | 0.0 | 0.84 Comm | 0.1301 | 0.1301 | 0.1301 | 0.0 | 5.27 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.01 Modify | 0.0013716 | 0.0013716 | 0.0013716 | 0.0 | 0.06 Other | | 0.2778 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54521 ave 54521 max 54521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54521 Ave neighs/atom = 470.009 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423673 -20.708866 -20.708866 30.027881 -4.8360132 7.1324232 87.787232 -20.708866 0 423700 -20.709266 -20.709266 -3.0637955 2.2772123 -20.514768 9.0461686 -20.709266 0 423800 -20.709297 -20.709297 0.59997397 0.90644346 -0.37666049 1.2701389 -20.709297 0 423900 -20.709298 -20.709298 0.077594887 -0.28134735 0.20607039 0.30806162 -20.709298 0 424000 -20.709299 -20.709299 -0.15360109 -0.051796189 -0.42244165 0.013434559 -20.709299 0 424100 -20.709299 -20.709299 0.0060012891 0.0018483603 -0.022129449 0.038284956 -20.709299 0 424200 -20.709299 -20.709299 0.0003094164 -1.9788783e-05 -0.00052861095 0.0014766489 -20.709299 0 424270 -20.709299 -20.709299 -0.00013112619 -0.00014457602 -0.00016915079 -7.9651778e-05 -20.709299 0 Loop time of 1.27164 on 1 procs for 597 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7088658999 -20.709298641 -20.709298641 Force two-norm initial, final = 0.11678 3.02125e-07 Force max component initial, final = 0.111758 2.1538e-07 Final line search alpha, max atom move = 1 2.1538e-07 Iterations, force evaluations = 597 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0239 | 1.0239 | 1.0239 | 0.0 | 80.52 Neigh | 0.061937 | 0.061937 | 0.061937 | 0.0 | 4.87 Comm | 0.058346 | 0.058346 | 0.058346 | 0.0 | 4.59 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.09 Other | | 0.1262 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54509 ave 54509 max 54509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54509 Ave neighs/atom = 469.905 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 : 424270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424270 -20.698068 -20.698068 43.356724 -8.9243198 10.703875 128.29062 -20.698068 0 424300 -20.698877 -20.698877 6.7362281 0.60359561 8.9154148 10.689674 -20.698877 0 424400 -20.698942 -20.698942 -0.69911991 -0.26146173 -0.74034861 -1.0955494 -20.698942 0 424500 -20.698943 -20.698943 0.049517474 -0.016486552 0.031234486 0.13380449 -20.698943 0 424600 -20.698943 -20.698943 0.037639192 0.0034181409 -0.021417713 0.13091715 -20.698943 0 424700 -20.698943 -20.698943 -0.0023155973 -0.0030348345 -0.0034695571 -0.00044240021 -20.698943 0 424800 -20.698943 -20.698943 -8.8725639e-06 -6.2187079e-06 -1.1901842e-05 -8.4971423e-06 -20.698943 0 424860 -20.698943 -20.698943 -3.4996829e-07 -5.7151261e-07 -4.2096031e-07 -5.7431934e-08 -20.698943 0 Loop time of 2.10267 on 1 procs for 590 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6980682469 -20.6989428528 -20.6989428528 Force two-norm initial, final = 0.170725 1.84334e-09 Force max component initial, final = 0.163361 7.28104e-10 Final line search alpha, max atom move = 1 7.28104e-10 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7443 | 1.7443 | 1.7443 | 0.0 | 82.96 Neigh | 0.079349 | 0.079349 | 0.079349 | 0.0 | 3.77 Comm | 0.10686 | 0.10686 | 0.10686 | 0.0 | 5.08 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Modify | 0.0013797 | 0.0013797 | 0.0013797 | 0.0 | 0.07 Other | | 0.1705 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54505 ave 54505 max 54505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54505 Ave neighs/atom = 469.871 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 : 424860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424860 -20.686147 -20.686147 50.083084 -11.690958 12.359946 149.58027 -20.686147 0 424900 -20.687225 -20.687225 -1.1572373 0.57337484 0.31375968 -4.3588464 -20.687225 0 425000 -20.687285 -20.687285 0.056734464 0.20638454 0.023857615 -0.060038758 -20.687285 0 425100 -20.687285 -20.687285 0.043009578 0.17691685 0.043788863 -0.091676975 -20.687285 0 425200 -20.687285 -20.687285 0.0070921148 0.0019513812 0.033781548 -0.014456585 -20.687285 0 425300 -20.687285 -20.687285 0.0029162199 0.005251885 0.00035865712 0.0031381177 -20.687285 0 425400 -20.687285 -20.687285 0.00023274741 0.00037304649 0.0001241718 0.00020102396 -20.687285 0 425500 -20.687285 -20.687285 2.7539506e-07 1.1146674e-05 -8.6768579e-06 -1.6436311e-06 -20.687285 0 425600 -20.687285 -20.687285 -4.1580068e-09 -3.2535809e-08 1.6996696e-08 3.0650927e-09 -20.687285 0 425700 -20.687285 -20.687285 -2.1867119e-08 -1.2541699e-08 -3.3579565e-08 -1.9480094e-08 -20.687285 0 425798 -20.687285 -20.687285 -1.2551176e-10 9.9268397e-12 -3.8113373e-10 -5.3283888e-12 -20.687285 0 Loop time of 2.16935 on 1 procs for 938 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6861466035 -20.687284891 -20.687284891 Force two-norm initial, final = 0.19899 6.33315e-13 Force max component initial, final = 0.190538 4.85665e-13 Final line search alpha, max atom move = 1 4.85665e-13 Iterations, force evaluations = 938 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7729 | 1.7729 | 1.7729 | 0.0 | 81.72 Neigh | 0.032394 | 0.032394 | 0.032394 | 0.0 | 1.49 Comm | 0.10675 | 0.10675 | 0.10675 | 0.0 | 4.92 Output | 0.01494 | 0.01494 | 0.01494 | 0.0 | 0.69 Modify | 0.011766 | 0.011766 | 0.011766 | 0.0 | 0.54 Other | | 0.2306 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54478 ave 54478 max 54478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54478 Ave neighs/atom = 469.638 Neighbor list builds = 27 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 : 425798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425798 -20.674509 -20.674509 50.823754 -12.852007 12.578152 152.74512 -20.674509 0 425800 -20.674587 -20.674587 3.2827432 18.832042 15.107839 -24.091651 -20.674587 0 425900 -20.675662 -20.675662 1.9527523 2.1258579 -0.08890669 3.8213057 -20.675662 0 426000 -20.675667 -20.675667 0.057180236 0.76620958 0.056951204 -0.65162007 -20.675667 0 426100 -20.675668 -20.675668 -0.026911403 0.36741532 -0.60010774 0.15195821 -20.675668 0 426200 -20.675669 -20.675669 0.041628148 -0.040416739 -0.10240675 0.26770794 -20.675669 0 426300 -20.675669 -20.675669 0.011969429 0.1506371 -0.06216759 -0.052561222 -20.675669 0 426400 -20.675669 -20.675669 -0.013405076 -0.011689207 -0.086359982 0.057833961 -20.675669 0 426500 -20.675669 -20.675669 0.0021863423 0.0044872016 -0.00025040662 0.002322232 -20.675669 0 426600 -20.675669 -20.675669 -0.00074974701 -0.00059382904 -0.00052279032 -0.0011326217 -20.675669 0 426700 -20.675669 -20.675669 0.00084187423 0.0016587791 0.0014814545 -0.00061461088 -20.675669 0 426800 -20.675669 -20.675669 4.0372e-06 -1.4848595e-05 -2.4041315e-05 5.100151e-05 -20.675669 0 426855 -20.675669 -20.675669 -6.4218892e-09 1.1602958e-07 -1.3282794e-07 -2.4673109e-09 -20.675669 0 Loop time of 3.15653 on 1 procs for 1057 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6745094178 -20.6756692236 -20.6756692236 Force two-norm initial, final = 0.203179 1.83708e-09 Force max component initial, final = 0.194651 4.12076e-10 Final line search alpha, max atom move = 0.5 2.06038e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5022 | 2.5022 | 2.5022 | 0.0 | 79.27 Neigh | 0.099636 | 0.099636 | 0.099636 | 0.0 | 3.16 Comm | 0.16307 | 0.16307 | 0.16307 | 0.0 | 5.17 Output | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.01 Modify | 0.0020838 | 0.0020838 | 0.0020838 | 0.0 | 0.07 Other | | 0.3891 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54434 ave 54434 max 54434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54434 Ave neighs/atom = 469.259 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 : 426855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426855 -20.663926 -20.663926 46.841723 -13.531019 11.447267 142.60892 -20.663926 0 426900 -20.664903 -20.664903 3.7284755 9.0249087 0.41986351 1.7406541 -20.664903 0 427000 -20.664936 -20.664936 0.071983975 -0.49731612 -0.40773132 1.1209994 -20.664936 0 427100 -20.664937 -20.664937 0.013545948 0.015180824 0.014066972 0.011390049 -20.664937 0 427200 -20.664937 -20.664937 0.0010048535 0.0020887062 5.1398592e-05 0.00087445585 -20.664937 0 427213 -20.664937 -20.664937 7.9590955e-06 -6.7157586e-05 9.3135444e-05 -2.1005715e-06 -20.664937 0 Loop time of 0.672918 on 1 procs for 358 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6639262546 -20.6649367109 -20.6649367109 Force two-norm initial, final = 0.189831 1.07749e-06 Force max component initial, final = 0.181814 2.85667e-07 Final line search alpha, max atom move = 0.5 1.42833e-07 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56064 | 0.56064 | 0.56064 | 0.0 | 83.31 Neigh | 0.035641 | 0.035641 | 0.035641 | 0.0 | 5.30 Comm | 0.022049 | 0.022049 | 0.022049 | 0.0 | 3.28 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.03 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.07 Other | | 0.0539 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54357 ave 54357 max 54357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54357 Ave neighs/atom = 468.595 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 : 427213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427213 -20.654754 -20.654754 41.484651 -12.193493 9.9762832 126.67116 -20.654754 0 427300 -20.655542 -20.655542 0.032105762 0.1449689 -0.51085295 0.46220133 -20.655542 0 427400 -20.655547 -20.655547 0.21846071 1.4570486 0.23623518 -1.0379016 -20.655547 0 427500 -20.655548 -20.655548 0.010805759 -0.022107445 -0.028469838 0.082994559 -20.655548 0 427600 -20.655548 -20.655548 -2.8030062e-06 0.0010753824 0.00057718914 -0.0016609806 -20.655548 0 427700 -20.655548 -20.655548 0.0035693094 0.0020297389 0.0053491873 0.0033290019 -20.655548 0 427800 -20.655548 -20.655548 -0.00036322805 -0.00065793248 -0.00024185827 -0.00018989339 -20.655548 0 427900 -20.655548 -20.655548 0.00010347889 0.0007164789 -0.00029765019 -0.00010839206 -20.655548 0 427919 -20.655548 -20.655548 -1.4134183e-06 -2.6707832e-07 -1.3810695e-06 -2.5921071e-06 -20.655548 0 Loop time of 1.41949 on 1 procs for 706 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6547543803 -20.6555479151 -20.6555479151 Force two-norm initial, final = 0.16853 1.32472e-07 Force max component initial, final = 0.161562 3.27751e-08 Final line search alpha, max atom move = 0.5 1.63875e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1367 | 1.1367 | 1.1367 | 0.0 | 80.08 Neigh | 0.041219 | 0.041219 | 0.041219 | 0.0 | 2.90 Comm | 0.058942 | 0.058942 | 0.058942 | 0.0 | 4.15 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.02 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.08 Other | | 0.1812 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54326 ave 54326 max 54326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54326 Ave neighs/atom = 468.328 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 : 427919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427919 -20.647145 -20.647145 34.727579 -10.923671 8.2754253 106.83098 -20.647145 0 428000 -20.6477 -20.6477 -2.3904363 -1.1816209 -2.2335748 -3.7561132 -20.6477 0 428100 -20.64771 -20.64771 -0.12294198 -0.37640483 0.37208413 -0.36450522 -20.64771 0 428200 -20.64771 -20.64771 0.00068263689 0.093150708 -0.051122926 -0.039979872 -20.64771 0 428300 -20.64771 -20.64771 -0.006764099 -0.0085319507 -0.0055899865 -0.0061703598 -20.64771 0 428400 -20.64771 -20.64771 -3.0614165e-05 0.00032248863 -9.8486042e-05 -0.00031584508 -20.64771 0 428500 -20.64771 -20.64771 -1.6712358e-06 -9.4964904e-07 -1.6919964e-06 -2.3720619e-06 -20.64771 0 428600 -20.64771 -20.64771 -1.3341342e-07 -1.535291e-07 -9.0148427e-08 -1.5656272e-07 -20.64771 0 428700 -20.64771 -20.64771 -4.0482038e-11 1.4006535e-10 3.0947753e-11 -2.9245922e-10 -20.64771 0 428735 -20.64771 -20.64771 6.6083083e-10 1.8421751e-11 1.1518222e-09 8.1224859e-10 -20.64771 0 Loop time of 1.44956 on 1 procs for 816 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6471447677 -20.6477099232 -20.6477099232 Force two-norm initial, final = 0.142132 2.06445e-12 Force max component initial, final = 0.136309 1.47007e-12 Final line search alpha, max atom move = 1 1.47007e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1679 | 1.1679 | 1.1679 | 0.0 | 80.57 Neigh | 0.033565 | 0.033565 | 0.033565 | 0.0 | 2.32 Comm | 0.071361 | 0.071361 | 0.071361 | 0.0 | 4.92 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.02 Modify | 0.0016019 | 0.0016019 | 0.0016019 | 0.0 | 0.11 Other | | 0.1748 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54266 ave 54266 max 54266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54266 Ave neighs/atom = 467.81 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 : 428735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428735 -20.641135 -20.641135 27.181969 -9.0729371 6.3145331 84.304311 -20.641135 0 428800 -20.641491 -20.641491 1.0326293 0.67144477 2.5995117 -0.17306845 -20.641491 0 428900 -20.641495 -20.641495 0.060478961 0.054417338 0.00058485319 0.12643469 -20.641495 0 429000 -20.641496 -20.641496 -0.0085962762 -0.0089253321 -0.066869213 0.050005716 -20.641496 0 429100 -20.641496 -20.641496 -0.0038424484 -0.025492507 -0.038008407 0.051973569 -20.641496 0 429200 -20.641496 -20.641496 0.04317756 0.060086017 0.054342435 0.015104228 -20.641496 0 429300 -20.641496 -20.641496 -0.014587971 -0.011606247 -0.010475245 -0.021682419 -20.641496 0 429400 -20.641496 -20.641496 0.0032189265 -0.00084206705 -0.00082405432 0.011322901 -20.641496 0 429500 -20.641496 -20.641496 -0.00057590256 -0.00054634621 -0.00084937028 -0.00033199119 -20.641496 0 429514 -20.641496 -20.641496 -1.8458632e-05 -5.7397994e-05 2.3651442e-05 -2.1629343e-05 -20.641496 0 Loop time of 1.71139 on 1 procs for 779 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6411350357 -20.641495608 -20.641495608 Force two-norm initial, final = 0.11223 3.3105e-07 Force max component initial, final = 0.107602 7.94782e-08 Final line search alpha, max atom move = 0.5 3.97391e-08 Iterations, force evaluations = 779 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3639 | 1.3639 | 1.3639 | 0.0 | 79.70 Neigh | 0.027629 | 0.027629 | 0.027629 | 0.0 | 1.61 Comm | 0.12575 | 0.12575 | 0.12575 | 0.0 | 7.35 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.02 Modify | 0.0012801 | 0.0012801 | 0.0012801 | 0.0 | 0.07 Other | | 0.1924 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54262 ave 54262 max 54262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54262 Ave neighs/atom = 467.776 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 : 429514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429514 -20.636716 -20.636716 19.928514 -7.2144705 4.750819 62.249192 -20.636716 0 429600 -20.636912 -20.636912 0.91027109 -0.35200275 1.5960112 1.4868048 -20.636912 0 429700 -20.636914 -20.636914 -0.0089147819 -0.03668329 0.0071368106 0.0028021334 -20.636914 0 429800 -20.636914 -20.636914 -0.0042337336 0.012197321 -0.022175264 -0.0027232571 -20.636914 0 429900 -20.636914 -20.636914 0.0050213256 0.027344184 0.0033455647 -0.015625772 -20.636914 0 430000 -20.636914 -20.636914 0.0035809928 0.00486063 0.0057605686 0.00012177971 -20.636914 0 430100 -20.636914 -20.636914 0.00042172571 6.752894e-05 0.0020586551 -0.00086100688 -20.636914 0 430200 -20.636914 -20.636914 0.00086329497 -0.0014284102 0.004707906 -0.00068961087 -20.636914 0 430300 -20.636914 -20.636914 -6.6680666e-05 -8.5961505e-05 4.9909504e-05 -0.00016399 -20.636914 0 430400 -20.636914 -20.636914 -1.1722233e-06 -1.4893608e-06 -7.5660394e-07 -1.2707053e-06 -20.636914 0 430500 -20.636914 -20.636914 -6.3463128e-08 -2.0606229e-07 8.8963992e-09 6.7765067e-09 -20.636914 0 430600 -20.636914 -20.636914 7.8626976e-09 2.299237e-08 -1.4423163e-08 1.5018886e-08 -20.636914 0 430680 -20.636914 -20.636914 6.7373529e-11 -4.423161e-11 2.0751061e-10 3.884159e-11 -20.636914 0 Loop time of 2.83238 on 1 procs for 1166 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6367158478 -20.6369143024 -20.6369143024 Force two-norm initial, final = 0.082931 1.05929e-12 Force max component initial, final = 0.0794729 2.83272e-13 Final line search alpha, max atom move = 1 2.83272e-13 Iterations, force evaluations = 1166 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3694 | 2.3694 | 2.3694 | 0.0 | 83.65 Neigh | 0.019575 | 0.019575 | 0.019575 | 0.0 | 0.69 Comm | 0.12726 | 0.12726 | 0.12726 | 0.0 | 4.49 Output | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.02 Modify | 0.0020888 | 0.0020888 | 0.0020888 | 0.0 | 0.07 Other | | 0.3136 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54249 ave 54249 max 54249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54249 Ave neighs/atom = 467.664 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 : 430680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430680 -20.633865 -20.633865 12.737116 -4.707748 2.9476561 39.971439 -20.633865 0 430700 -20.633941 -20.633941 -7.264456 -14.632643 -4.6091199 -2.5516048 -20.633941 0 430800 -20.63395 -20.63395 -0.39426369 0.042997823 -0.25211489 -0.97367401 -20.63395 0 430900 -20.63395 -20.63395 0.033706947 -0.2047422 0.034440074 0.27142296 -20.63395 0 431000 -20.63395 -20.63395 0.0010938247 -0.0066632786 0.0032199659 0.0067247867 -20.63395 0 431100 -20.63395 -20.63395 0.0010355106 0.0012774276 0.00015853073 0.0016705736 -20.63395 0 431200 -20.63395 -20.63395 -7.6392777e-05 0.00089702455 0.00015508865 -0.0012812915 -20.63395 0 431300 -20.63395 -20.63395 -0.00069570293 -0.0011985668 -0.00044496303 -0.00044357893 -20.63395 0 431400 -20.63395 -20.63395 -5.6209507e-06 -0.00010435127 9.4437091e-05 -6.9486702e-06 -20.63395 0 431478 -20.63395 -20.63395 -3.8654609e-06 -2.0054189e-06 -6.7660867e-06 -2.8248771e-06 -20.63395 0 Loop time of 1.4906 on 1 procs for 798 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6338653431 -20.6339497758 -20.6339497758 Force two-norm initial, final = 0.0532798 1.64932e-08 Force max component initial, final = 0.0510413 8.64093e-09 Final line search alpha, max atom move = 1 8.64093e-09 Iterations, force evaluations = 798 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2759 | 1.2759 | 1.2759 | 0.0 | 85.60 Neigh | 0.025616 | 0.025616 | 0.025616 | 0.0 | 1.72 Comm | 0.052523 | 0.052523 | 0.052523 | 0.0 | 3.52 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.03 Modify | 0.001298 | 0.001298 | 0.001298 | 0.0 | 0.09 Other | | 0.1348 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54265 ave 54265 max 54265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54265 Ave neighs/atom = 467.802 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 : 431478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431478 -20.632563 -20.632563 6.1238159 -1.7251291 1.5912495 18.505327 -20.632563 0 431500 -20.63258 -20.63258 -4.1855424 -5.0451474 -2.0044878 -5.5069921 -20.63258 0 431600 -20.632583 -20.632583 -0.089907604 -0.0079386401 -0.13874214 -0.12304203 -20.632583 0 431700 -20.632583 -20.632583 -0.0094072912 -0.096836987 0.041869284 0.026745828 -20.632583 0 431800 -20.632583 -20.632583 0.00016148978 0.0082030104 -0.0077190134 4.7241708e-07 -20.632583 0 431900 -20.632583 -20.632583 0.0021101446 0.0002279708 -0.0018614731 0.007963936 -20.632583 0 432000 -20.632583 -20.632583 -4.3354439e-06 -4.5974886e-06 -4.186398e-06 -4.2224453e-06 -20.632583 0 432041 -20.632583 -20.632583 -4.977562e-07 -3.0952761e-06 -4.6742006e-06 6.2762082e-06 -20.632583 0 Loop time of 1.35452 on 1 procs for 563 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6325631424 -20.6325829883 -20.6325829883 Force two-norm initial, final = 0.0246844 1.10125e-08 Force max component initial, final = 0.0236333 8.01542e-09 Final line search alpha, max atom move = 1 8.01542e-09 Iterations, force evaluations = 563 1125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1509 | 1.1509 | 1.1509 | 0.0 | 84.97 Neigh | 0.0253 | 0.0253 | 0.0253 | 0.0 | 1.87 Comm | 0.040478 | 0.040478 | 0.040478 | 0.0 | 2.99 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.08 Other | | 0.1365 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54218 ave 54218 max 54218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54218 Ave neighs/atom = 467.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432041 -20.632805 -20.632805 -0.63834744 0.76160103 -0.04950568 -2.6271377 -20.632805 0 432100 -20.632807 -20.632807 0.025615092 0.1312307 0.02751555 -0.08190097 -20.632807 0 432200 -20.632807 -20.632807 0.038029515 0.082032239 0.035259586 -0.0032032798 -20.632807 0 432300 -20.632807 -20.632807 0.010162974 0.0033896537 0.010048053 0.017051215 -20.632807 0 432400 -20.632807 -20.632807 0.00031823097 -0.00086994432 -0.00041624605 0.0022408833 -20.632807 0 432405 -20.632807 -20.632807 8.7197334e-05 6.7517821e-05 0.0001084978 8.5576378e-05 -20.632807 0 Loop time of 0.567657 on 1 procs for 364 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 = -20.6328046958 -20.6328069232 -20.6328069232 Force two-norm initial, final = 0.00410243 6.09786e-07 Force max component initial, final = 0.00335535 1.38571e-07 Final line search alpha, max atom move = 0.5 6.92857e-08 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47763 | 0.47763 | 0.47763 | 0.0 | 84.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025419 | 0.025419 | 0.025419 | 0.0 | 4.48 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.12 Other | | 0.06375 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54244 ave 54244 max 54244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54244 Ave neighs/atom = 467.621 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 : 432405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432405 -20.634588 -20.634588 -7.5478108 2.6987891 -1.7777269 -23.564495 -20.634588 0 432500 -20.634619 -20.634619 -0.01760468 0.68493279 1.1567144 -1.8944613 -20.634619 0 432600 -20.634619 -20.634619 -0.051276755 0.038432425 -0.081782004 -0.11048069 -20.634619 0 432700 -20.634619 -20.634619 0.0006683978 -0.011445363 0.013399343 5.1213309e-05 -20.634619 0 432760 -20.634619 -20.634619 -8.2836815e-07 -9.2421168e-07 -3.6700597e-07 -1.1938868e-06 -20.634619 0 Loop time of 0.729152 on 1 procs for 355 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6345875596 -20.6346191654 -20.6346191654 Force two-norm initial, final = 0.0314135 1.40281e-07 Force max component initial, final = 0.0300961 3.57375e-08 Final line search alpha, max atom move = 0.5 1.78688e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60831 | 0.60831 | 0.60831 | 0.0 | 83.43 Neigh | 0.011613 | 0.011613 | 0.011613 | 0.0 | 1.59 Comm | 0.022959 | 0.022959 | 0.022959 | 0.0 | 3.15 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.08 Other | | 0.08552 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54254 ave 54254 max 54254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54254 Ave neighs/atom = 467.707 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 : 432760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432760 -20.637925 -20.637925 -13.966182 5.100984 -3.4091337 -43.590395 -20.637925 0 432800 -20.638026 -20.638026 -0.49469333 -1.8811642 -0.15910648 0.55619073 -20.638026 0 432900 -20.638031 -20.638031 0.020668737 -0.15600654 -0.24178773 0.45980048 -20.638031 0 433000 -20.638031 -20.638031 -0.023771645 -0.066338784 0.047892191 -0.052868343 -20.638031 0 433100 -20.638031 -20.638031 0.077709081 0.16222568 -0.005379393 0.076280953 -20.638031 0 433200 -20.638031 -20.638031 0.0015928815 0.0023318267 0.0045520851 -0.0021052673 -20.638031 0 433262 -20.638031 -20.638031 0.0038466508 0.0037098601 0.006046775 0.0017833173 -20.638031 0 Loop time of 1.61616 on 1 procs for 502 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6379246247 -20.6380309983 -20.6380309983 Force two-norm initial, final = 0.058074 9.5724e-06 Force max component initial, final = 0.0556683 7.72116e-06 Final line search alpha, max atom move = 1 7.72116e-06 Iterations, force evaluations = 502 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3241 | 1.3241 | 1.3241 | 0.0 | 81.93 Neigh | 0.028056 | 0.028056 | 0.028056 | 0.0 | 1.74 Comm | 0.067984 | 0.067984 | 0.067984 | 0.0 | 4.21 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.05 Other | | 0.195 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54264 ave 54264 max 54264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54264 Ave neighs/atom = 467.793 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 : 433262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433262 -20.642834 -20.642834 -20.143756 6.8017713 -4.6352681 -62.597773 -20.642834 0 433300 -20.64304 -20.64304 4.0742514 1.3953995 0.80007883 10.027276 -20.64304 0 433400 -20.643057 -20.643057 -0.46797939 -0.69283517 -1.1450484 0.43394544 -20.643057 0 433500 -20.643058 -20.643058 -0.13521563 -0.10867193 -0.16335693 -0.13361805 -20.643058 0 433600 -20.643058 -20.643058 -0.002606989 -0.007422399 0.030343669 -0.030742237 -20.643058 0 433700 -20.643058 -20.643058 0.0018823439 0.0032878668 -0.00056084281 0.0029200076 -20.643058 0 433800 -20.643058 -20.643058 -0.00062166508 -0.00035648365 -0.001021185 -0.00048732655 -20.643058 0 433900 -20.643058 -20.643058 3.4707609e-05 6.341919e-05 1.50736e-05 2.5630038e-05 -20.643058 0 433968 -20.643058 -20.643058 1.5277377e-08 3.4956703e-06 -1.9824774e-06 -1.4673608e-06 -20.643058 0 Loop time of 1.68165 on 1 procs for 706 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6428340886 -20.6430578305 -20.6430578305 Force two-norm initial, final = 0.0833168 4.42293e-08 Force max component initial, final = 0.0799302 9.72126e-09 Final line search alpha, max atom move = 0.5 4.86063e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3724 | 1.3724 | 1.3724 | 0.0 | 81.61 Neigh | 0.034177 | 0.034177 | 0.034177 | 0.0 | 2.03 Comm | 0.088849 | 0.088849 | 0.088849 | 0.0 | 5.28 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.02 Modify | 0.0014715 | 0.0014715 | 0.0014715 | 0.0 | 0.09 Other | | 0.1844 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54323 ave 54323 max 54323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54323 Ave neighs/atom = 468.302 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 : 433968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433968 -20.649339 -20.649339 -26.517916 8.1383812 -6.1898477 -81.502281 -20.649339 0 434000 -20.649698 -20.649698 4.2681904 5.9392321 -1.7806653 8.6460045 -20.649698 0 434100 -20.649721 -20.649721 0.075470251 -0.024094522 0.62727701 -0.37677174 -20.649721 0 434200 -20.649722 -20.649722 0.0081661188 -0.25636576 0.034335943 0.24652817 -20.649722 0 434300 -20.649722 -20.649722 -0.0013658862 -0.0073881363 -0.0029579 0.0062483778 -20.649722 0 434400 -20.649722 -20.649722 -5.6108474e-05 -3.0015521e-05 -9.9088466e-05 -3.9221436e-05 -20.649722 0 434500 -20.649722 -20.649722 0.00038140804 0.0001634897 0.00063798603 0.00034274838 -20.649722 0 434554 -20.649722 -20.649722 9.1788113e-06 -0.00017119963 -4.6655121e-05 0.00024539119 -20.649722 0 Loop time of 1.50667 on 1 procs for 586 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6493391846 -20.649721703 -20.649721703 Force two-norm initial, final = 0.108362 3.97435e-07 Force max component initial, final = 0.104046 3.1327e-07 Final line search alpha, max atom move = 1 3.1327e-07 Iterations, force evaluations = 586 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2021 | 1.2021 | 1.2021 | 0.0 | 79.79 Neigh | 0.021173 | 0.021173 | 0.021173 | 0.0 | 1.41 Comm | 0.10763 | 0.10763 | 0.10763 | 0.0 | 7.14 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.02 Modify | 0.0011423 | 0.0011423 | 0.0011423 | 0.0 | 0.08 Other | | 0.1743 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54324 ave 54324 max 54324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54324 Ave neighs/atom = 468.31 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 : 434554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434554 -20.657427 -20.657427 -32.071387 9.6660526 -7.4281523 -98.45206 -20.657427 0 434600 -20.657972 -20.657972 1.0724411 2.0752046 1.2238736 -0.081754791 -20.657972 0 434700 -20.657998 -20.657998 0.0090433986 -0.14534598 -0.11199985 0.28447603 -20.657998 0 434800 -20.657998 -20.657998 0.38953912 0.54369765 0.27075949 0.35416022 -20.657998 0 434900 -20.657998 -20.657998 -0.025190855 -0.078918222 -0.043988782 0.047334441 -20.657998 0 435000 -20.657998 -20.657998 -0.06193743 -0.030736429 -0.056227577 -0.098848284 -20.657998 0 435100 -20.657998 -20.657998 2.8991943e-05 0.023569024 0.0064332739 -0.029915322 -20.657998 0 435200 -20.657998 -20.657998 -0.00011440175 -0.0002763005 -0.00099175916 0.0009248544 -20.657998 0 435300 -20.657998 -20.657998 -4.4734143e-06 -0.0038102141 0.0010175722 0.0027792216 -20.657998 0 435400 -20.657998 -20.657998 7.6900888e-06 1.9326638e-05 -9.1362099e-06 1.2879839e-05 -20.657998 0 435405 -20.657998 -20.657998 1.0142561e-05 0.00018983757 -0.00012329951 -3.6110374e-05 -20.657998 0 Loop time of 2.48722 on 1 procs for 851 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6574269301 -20.657997788 -20.657997788 Force two-norm initial, final = 0.130905 2.94173e-07 Force max component initial, final = 0.125649 2.42183e-07 Final line search alpha, max atom move = 1 2.42183e-07 Iterations, force evaluations = 851 1701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9313 | 1.9313 | 1.9313 | 0.0 | 77.65 Neigh | 0.036463 | 0.036463 | 0.036463 | 0.0 | 1.47 Comm | 0.11084 | 0.11084 | 0.11084 | 0.0 | 4.46 Output | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.02 Modify | 0.0015914 | 0.0015914 | 0.0015914 | 0.0 | 0.06 Other | | 0.4066 | | | 16.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54381 ave 54381 max 54381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54381 Ave neighs/atom = 468.802 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 : 435405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435405 -20.667011 -20.667011 -36.731906 10.778912 -8.5140802 -112.46055 -20.667011 0 435500 -20.667771 -20.667771 -3.6184732 -2.9635698 -6.0058497 -1.8860002 -20.667771 0 435600 -20.66778 -20.66778 -0.038639784 0.10948748 -0.30495044 0.07954361 -20.66778 0 435700 -20.667781 -20.667781 -0.0023411973 0.0026973225 -0.0057949133 -0.003926001 -20.667781 0 435800 -20.667781 -20.667781 0.00034591919 -0.0014498462 0.003501328 -0.0010137242 -20.667781 0 435900 -20.667781 -20.667781 0.0023122688 0.0038255489 -0.0018083163 0.0049195738 -20.667781 0 436000 -20.667781 -20.667781 -0.00014695052 -0.0010032625 0.0018630135 -0.0013006025 -20.667781 0 436100 -20.667781 -20.667781 -0.0014070214 -0.0024398987 -0.0017080235 -7.3141941e-05 -20.667781 0 Loop time of 1.41888 on 1 procs for 695 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6670110971 -20.6677806037 -20.6677806037 Force two-norm initial, final = 0.149599 3.87236e-06 Force max component initial, final = 0.143478 3.11139e-06 Final line search alpha, max atom move = 1 3.11139e-06 Iterations, force evaluations = 695 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.121 | 1.121 | 1.121 | 0.0 | 79.00 Neigh | 0.063095 | 0.063095 | 0.063095 | 0.0 | 4.45 Comm | 0.066565 | 0.066565 | 0.066565 | 0.0 | 4.69 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.03 Modify | 0.0015268 | 0.0015268 | 0.0015268 | 0.0 | 0.11 Other | | 0.1664 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54421 ave 54421 max 54421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54421 Ave neighs/atom = 469.147 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 : 436100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436100 -20.677857 -20.677857 -40.710311 11.039957 -9.5347359 -123.63615 -20.677857 0 436200 -20.678793 -20.678793 -0.3994697 -0.95196273 -0.5139198 0.26747343 -20.678793 0 436300 -20.678802 -20.678802 -0.27021426 0.16973472 -0.36411518 -0.61626231 -20.678802 0 436400 -20.678802 -20.678802 -0.016179336 -0.027917459 -0.0065992944 -0.014021256 -20.678802 0 436500 -20.678802 -20.678802 -0.012542623 0.0024955663 0.014386931 -0.054510368 -20.678802 0 436600 -20.678802 -20.678802 -0.0084980447 -0.0053588277 -0.0063784243 -0.013756882 -20.678802 0 436700 -20.678802 -20.678802 -0.0044080041 -0.0027296662 -0.00492833 -0.0055660162 -20.678802 0 436774 -20.678802 -20.678802 -0.00051472598 -0.00032381254 0.00024878523 -0.0014691506 -20.678802 0 Loop time of 1.35557 on 1 procs for 674 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6778573881 -20.6788021745 -20.6788021745 Force two-norm initial, final = 0.164417 1.97502e-06 Force max component initial, final = 0.157674 1.87369e-06 Final line search alpha, max atom move = 1 1.87369e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0639 | 1.0639 | 1.0639 | 0.0 | 78.49 Neigh | 0.052391 | 0.052391 | 0.052391 | 0.0 | 3.86 Comm | 0.067403 | 0.067403 | 0.067403 | 0.0 | 4.97 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.02 Modify | 0.0013652 | 0.0013652 | 0.0013652 | 0.0 | 0.10 Other | | 0.1701 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54437 ave 54437 max 54437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54437 Ave neighs/atom = 469.284 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 : 436774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436774 -20.689485 -20.689485 -42.646363 10.633014 -9.8820087 -128.6901 -20.689485 0 436800 -20.690452 -20.690452 1.9925969 12.18798 11.996085 -18.206274 -20.690452 0 436900 -20.690523 -20.690523 -0.078852292 0.046305837 -0.076599715 -0.206263 -20.690523 0 437000 -20.690525 -20.690525 0.64506667 0.71685096 0.45393125 0.76441781 -20.690525 0 437100 -20.690525 -20.690525 -0.030147217 -0.063264306 -0.033594614 0.0064172704 -20.690525 0 437200 -20.690525 -20.690525 -0.0020291698 -0.0063042659 0.0037617798 -0.0035450235 -20.690525 0 437300 -20.690525 -20.690525 0.00037874009 0.00031574452 0.00041374961 0.00040672613 -20.690525 0 437400 -20.690525 -20.690525 -6.4623272e-06 -1.7815138e-07 -1.3389038e-05 -5.819792e-06 -20.690525 0 437500 -20.690525 -20.690525 1.0478993e-08 9.0523032e-09 1.4899922e-08 7.484753e-09 -20.690525 0 437600 -20.690525 -20.690525 4.9257886e-08 6.5714009e-08 1.5893605e-07 -7.6876402e-08 -20.690525 0 437700 -20.690525 -20.690525 1.4967242e-08 8.7148177e-09 2.5117988e-08 1.1068919e-08 -20.690525 0 437800 -20.690525 -20.690525 4.7264482e-09 4.1508762e-09 9.1209511e-10 9.1163733e-09 -20.690525 0 437900 -20.690525 -20.690525 -2.750864e-10 -9.198518e-11 3.3066143e-11 -7.6634017e-10 -20.690525 0 437914 -20.690525 -20.690525 -1.3376329e-09 -4.7237871e-11 -8.5737996e-10 -3.108281e-09 -20.690525 0 Loop time of 2.37512 on 1 procs for 1140 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 = -20.6894845924 -20.6905249726 -20.6905249726 Force two-norm initial, final = 0.171076 4.13496e-12 Force max component initial, final = 0.164049 3.96253e-12 Final line search alpha, max atom move = 1 3.96253e-12 Iterations, force evaluations = 1140 2277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9595 | 1.9595 | 1.9595 | 0.0 | 82.50 Neigh | 0.05798 | 0.05798 | 0.05798 | 0.0 | 2.44 Comm | 0.1023 | 0.1023 | 0.1023 | 0.0 | 4.31 Output | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.02 Modify | 0.0023348 | 0.0023348 | 0.0023348 | 0.0 | 0.10 Other | | 0.2526 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54445 ave 54445 max 54445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54445 Ave neighs/atom = 469.353 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 : 437914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437914 -20.701003 -20.701003 -41.194577 9.2539884 -9.789714 -123.048 -20.701003 0 438000 -20.701969 -20.701969 0.62749008 0.42138957 0.69070562 0.77037506 -20.701969 0 438100 -20.701974 -20.701974 -0.090052684 -0.30122601 -0.051819455 0.082887407 -20.701974 0 438200 -20.701974 -20.701974 -0.054600692 -0.027910616 -0.04700613 -0.08888533 -20.701974 0 438300 -20.701974 -20.701974 0.0021001254 -0.022866875 0.021042507 0.008124744 -20.701974 0 438400 -20.701974 -20.701974 0.0035325556 0.0027789192 0.0033489247 0.004469823 -20.701974 0 438500 -20.701974 -20.701974 -0.00033946579 -0.00065508571 -0.00183045 0.0014671384 -20.701974 0 438600 -20.701974 -20.701974 -0.0004604722 -0.00048763218 -0.00046323691 -0.0004305475 -20.701974 0 438700 -20.701974 -20.701974 -8.7746969e-05 3.8723992e-05 -9.2675264e-05 -0.00020928964 -20.701974 0 438800 -20.701974 -20.701974 4.2288071e-06 -6.5119003e-08 5.5873466e-06 7.1641937e-06 -20.701974 0 438900 -20.701974 -20.701974 -2.4658094e-08 3.411304e-08 -5.7139316e-08 -5.0948006e-08 -20.701974 0 438924 -20.701974 -20.701974 -7.7389194e-10 -3.9465803e-10 -1.5972526e-09 -3.2976517e-10 -20.701974 0 Loop time of 2.33826 on 1 procs for 1010 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7010026978 -20.7019742344 -20.7019742344 Force two-norm initial, final = 0.163642 3.11927e-12 Force max component initial, final = 0.156788 2.03454e-12 Final line search alpha, max atom move = 1 2.03454e-12 Iterations, force evaluations = 1010 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.899 | 1.899 | 1.899 | 0.0 | 81.22 Neigh | 0.05285 | 0.05285 | 0.05285 | 0.0 | 2.26 Comm | 0.11874 | 0.11874 | 0.11874 | 0.0 | 5.08 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.02 Modify | 0.0020192 | 0.0020192 | 0.0020192 | 0.0 | 0.09 Other | | 0.2652 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54481 ave 54481 max 54481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54481 Ave neighs/atom = 469.664 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 : 438924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438924 -20.710975 -20.710975 -35.034511 6.7018009 -8.1709356 -103.6344 -20.710975 0 439000 -20.711659 -20.711659 -4.0055048 -5.953424 -2.0300613 -4.033029 -20.711659 0 439100 -20.711669 -20.711669 0.12935951 0.095367931 -0.029257157 0.32196775 -20.711669 0 439200 -20.711669 -20.711669 0.08757516 0.20876568 0.14804829 -0.094088489 -20.711669 0 439300 -20.711669 -20.711669 -0.0015642559 -0.014318685 0.019931565 -0.010305648 -20.711669 0 439400 -20.711669 -20.711669 -0.0042521114 0.0042150702 0.0022220901 -0.019193494 -20.711669 0 439500 -20.711669 -20.711669 0.0010121706 0.0037649557 0.0033561764 -0.0040846203 -20.711669 0 439600 -20.711669 -20.711669 0.002076882 0.0032208157 0.0031964493 -0.00018661887 -20.711669 0 439633 -20.711669 -20.711669 4.2226658e-06 -9.1972038e-05 -8.7809341e-05 0.00019244938 -20.711669 0 Loop time of 2.00215 on 1 procs for 709 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7109749021 -20.7116691857 -20.7116691857 Force two-norm initial, final = 0.137814 5.79926e-07 Force max component initial, final = 0.131997 2.45137e-07 Final line search alpha, max atom move = 0.5 1.22568e-07 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6041 | 1.6041 | 1.6041 | 0.0 | 80.12 Neigh | 0.070751 | 0.070751 | 0.070751 | 0.0 | 3.53 Comm | 0.092498 | 0.092498 | 0.092498 | 0.0 | 4.62 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.02 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.05 Other | | 0.2334 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54481 ave 54481 max 54481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54481 Ave neighs/atom = 469.664 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 : 439633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439633 -20.717533 -20.717533 -22.844544 3.6396431 -5.0885127 -67.084761 -20.717533 0 439700 -20.717817 -20.717817 -3.4360093 -1.9764721 -4.6082998 -3.723256 -20.717817 0 439800 -20.717825 -20.717825 0.010822401 0.011900385 0.040431726 -0.019864907 -20.717825 0 439900 -20.717825 -20.717825 0.0098368563 -0.022516139 -0.0023179772 0.054344685 -20.717825 0 439988 -20.717825 -20.717825 -5.4086472e-08 2.3089226e-06 -4.430145e-07 -2.0281675e-06 -20.717825 0 Loop time of 0.655091 on 1 procs for 355 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7175330839 -20.7178252842 -20.7178252842 Force two-norm initial, final = 0.0892284 6.65264e-08 Force max component initial, final = 0.0854164 1.45469e-08 Final line search alpha, max atom move = 0.5 7.27344e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54402 | 0.54402 | 0.54402 | 0.0 | 83.04 Neigh | 0.017649 | 0.017649 | 0.017649 | 0.0 | 2.69 Comm | 0.02266 | 0.02266 | 0.02266 | 0.0 | 3.46 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.07 Other | | 0.0702 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54517 ave 54517 max 54517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54517 Ave neighs/atom = 469.974 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 : 439988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439988 -20.718979 -20.718979 -4.3940817 -0.1348714 -0.057043073 -12.990331 -20.718979 0 440000 -20.718998 -20.718998 -0.4741046 1.4456073 0.7894652 -3.6573863 -20.718998 0 440100 -20.719005 -20.719005 -0.5361108 -1.0280586 -1.2215558 0.64128207 -20.719005 0 440200 -20.719006 -20.719006 -0.66823345 -0.79821227 -0.64148223 -0.56500586 -20.719006 0 440300 -20.719006 -20.719006 -0.41840386 -0.36186257 -0.43761772 -0.45573128 -20.719006 0 440400 -20.719007 -20.719007 -0.0056260611 0.30457562 -0.091283609 -0.23017019 -20.719007 0 440500 -20.719007 -20.719007 -0.00010662403 4.0681723e-05 -0.00018950107 -0.00017105275 -20.719007 0 440600 -20.719007 -20.719007 -2.0652683e-07 -3.0987243e-07 -5.1599634e-07 2.0628828e-07 -20.719007 0 440700 -20.719007 -20.719007 6.8303265e-09 1.3241135e-08 1.5565669e-08 -8.3158243e-09 -20.719007 0 440749 -20.719007 -20.719007 7.2440531e-10 2.6290479e-10 2.1664962e-09 -2.5618501e-10 -20.719007 0 Loop time of 1.3312 on 1 procs for 761 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7189788375 -20.719006591 -20.719006591 Force two-norm initial, final = 0.0182562 4.22829e-12 Force max component initial, final = 0.0165367 2.75785e-12 Final line search alpha, max atom move = 1 2.75785e-12 Iterations, force evaluations = 761 1521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.112 | 1.112 | 1.112 | 0.0 | 83.54 Neigh | 0.0053892 | 0.0053892 | 0.0053892 | 0.0 | 0.40 Comm | 0.055487 | 0.055487 | 0.055487 | 0.0 | 4.17 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.02 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.08 Other | | 0.1569 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54522 ave 54522 max 54522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54522 Ave neighs/atom = 470.017 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440749 -20.714795 -20.714795 15.909597 -4.8671712 5.5664017 47.029559 -20.714795 0 440800 -20.714933 -20.714933 -0.63426826 -1.0018845 -0.25851103 -0.64240922 -20.714933 0 440900 -20.714936 -20.714936 -0.026737626 -0.43066829 -0.0059121656 0.35636757 -20.714936 0 441000 -20.714937 -20.714937 0.0042964971 -0.0048595286 -0.004154297 0.021903317 -20.714937 0 441100 -20.714937 -20.714937 -0.00097959444 -0.00037644871 -0.0013086193 -0.0012537153 -20.714937 0 441155 -20.714937 -20.714937 0.0037647923 0.0044083839 0.0035024584 0.0033835345 -20.714937 0 Loop time of 1.20803 on 1 procs for 406 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7147945862 -20.714937312 -20.714937312 Force two-norm initial, final = 0.0632726 8.38821e-06 Force max component initial, final = 0.0598664 5.61282e-06 Final line search alpha, max atom move = 1 5.61282e-06 Iterations, force evaluations = 406 811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0217 | 1.0217 | 1.0217 | 0.0 | 84.58 Neigh | 0.012773 | 0.012773 | 0.012773 | 0.0 | 1.06 Comm | 0.068896 | 0.068896 | 0.068896 | 0.0 | 5.70 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.06 Other | | 0.1037 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54533 ave 54533 max 54533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54533 Ave neighs/atom = 470.112 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 : 441155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441155 -20.70613 -20.70613 34.22969 -8.2143575 10.473866 100.42956 -20.70613 0 441200 -20.706661 -20.706661 -0.709771 -0.37417449 -1.7400328 -0.015105716 -20.706661 0 441300 -20.706683 -20.706683 -0.42976418 -0.26838983 -0.30671686 -0.71418585 -20.706683 0 441400 -20.706684 -20.706684 -0.024404471 -0.017735167 0.016144774 -0.07162302 -20.706684 0 441500 -20.706684 -20.706684 -0.24002328 -0.095412001 -0.35041305 -0.2742448 -20.706684 0 441600 -20.706684 -20.706684 0.002337969 0.0024728346 0.021345248 -0.016804176 -20.706684 0 441700 -20.706684 -20.706684 2.9123285e-05 0.00026689821 1.8321985e-05 -0.00019785034 -20.706684 0 441791 -20.706684 -20.706684 2.4577236e-07 5.9993158e-07 1.5386736e-08 1.2199876e-07 -20.706684 0 Loop time of 1.15778 on 1 procs for 636 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7061299214 -20.7066836938 -20.7066836938 Force two-norm initial, final = 0.134016 2.87846e-09 Force max component initial, final = 0.127859 7.64098e-10 Final line search alpha, max atom move = 0.5 3.82049e-10 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96081 | 0.96081 | 0.96081 | 0.0 | 82.99 Neigh | 0.028516 | 0.028516 | 0.028516 | 0.0 | 2.46 Comm | 0.056662 | 0.056662 | 0.056662 | 0.0 | 4.89 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.02 Modify | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.10 Other | | 0.1104 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54503 ave 54503 max 54503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54503 Ave neighs/atom = 469.853 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 : 441791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441791 -20.695052 -20.695052 44.999488 -11.673796 13.066947 133.60531 -20.695052 0 441800 -20.69573 -20.69573 7.2175719 69.683616 -71.547037 23.516136 -20.69573 0 441900 -20.69599 -20.69599 2.6706913 6.0038559 -2.2580684 4.2662864 -20.69599 0 442000 -20.695991 -20.695991 0.16704077 0.4767447 -0.25801723 0.28239485 -20.695991 0 442100 -20.695992 -20.695992 0.23894093 0.44482603 -0.070924517 0.34292128 -20.695992 0 442200 -20.695992 -20.695992 0.0053645912 0.13270738 -0.016273129 -0.10034048 -20.695992 0 442300 -20.695992 -20.695992 0.001746211 -0.0044801097 0.0025248341 0.0071939087 -20.695992 0 442400 -20.695992 -20.695992 0.00025657526 0.00076262075 -0.00021597044 0.00022307548 -20.695992 0 442500 -20.695992 -20.695992 -1.8298739e-08 1.0149129e-05 8.7510491e-07 -1.1079131e-05 -20.695992 0 442600 -20.695992 -20.695992 -0.00033248138 -4.165505e-06 -0.00045661737 -0.00053666126 -20.695992 0 442700 -20.695992 -20.695992 3.8343904e-05 -7.4109629e-05 0.00015177128 3.7370064e-05 -20.695992 0 442763 -20.695992 -20.695992 -9.7032898e-06 -4.7722428e-05 2.8412655e-05 -9.8000967e-06 -20.695992 0 Loop time of 1.85102 on 1 procs for 972 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6950521733 -20.6959918994 -20.6959918994 Force two-norm initial, final = 0.178204 7.97333e-08 Force max component initial, final = 0.170143 6.08049e-08 Final line search alpha, max atom move = 1 6.08049e-08 Iterations, force evaluations = 972 1943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5101 | 1.5101 | 1.5101 | 0.0 | 81.58 Neigh | 0.044845 | 0.044845 | 0.044845 | 0.0 | 2.42 Comm | 0.071539 | 0.071539 | 0.071539 | 0.0 | 3.86 Output | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.02 Modify | 0.0018773 | 0.0018773 | 0.0018773 | 0.0 | 0.10 Other | | 0.2222 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54481 ave 54481 max 54481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54481 Ave neighs/atom = 469.664 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 : 442763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442763 -20.683388 -20.683388 49.337971 -13.569408 14.012335 147.57099 -20.683388 0 442800 -20.684442 -20.684442 -1.1080656 -1.0371487 -1.0208473 -1.2662009 -20.684442 0 442900 -20.684497 -20.684497 -0.36242951 0.25221187 -1.4240162 0.084515831 -20.684497 0 443000 -20.684497 -20.684497 0.009514367 -0.0018819093 0.014724988 0.015700022 -20.684497 0 443100 -20.684497 -20.684497 0.014925467 0.039215619 0.0083195092 -0.0027587287 -20.684497 0 443200 -20.684497 -20.684497 9.6790296e-05 0.0052958892 0.00068322124 -0.0056887395 -20.684497 0 443300 -20.684497 -20.684497 7.7631761e-05 -4.6539927e-05 0.00019676853 8.266668e-05 -20.684497 0 443400 -20.684497 -20.684497 -9.5068709e-06 1.8305971e-05 -3.4011621e-05 -1.2814963e-05 -20.684497 0 443469 -20.684497 -20.684497 7.8806842e-09 -4.2836911e-08 1.7366256e-07 -1.071836e-07 -20.684497 0 Loop time of 1.98952 on 1 procs for 706 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6833876528 -20.6844967893 -20.6844967893 Force two-norm initial, final = 0.196752 9.69545e-09 Force max component initial, final = 0.187998 2.26337e-09 Final line search alpha, max atom move = 0.5 1.13169e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5701 | 1.5701 | 1.5701 | 0.0 | 78.92 Neigh | 0.05849 | 0.05849 | 0.05849 | 0.0 | 2.94 Comm | 0.076708 | 0.076708 | 0.076708 | 0.0 | 3.86 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.02 Modify | 0.001545 | 0.001545 | 0.001545 | 0.0 | 0.08 Other | | 0.2823 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54418 ave 54418 max 54418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54418 Ave neighs/atom = 469.121 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 : 443469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443469 -20.677881 -20.677881 26.241404 5.8390138 -5.597656 78.482853 -20.677881 0 443500 -20.678181 -20.678181 1.2244427 -3.5002115 6.8679537 0.30558579 -20.678181 0 443600 -20.678207 -20.678207 -0.89776464 -0.44400574 -1.3405418 -0.90874638 -20.678207 0 443700 -20.678208 -20.678208 -0.0081205781 0.034669584 -0.018652494 -0.040378824 -20.678208 0 443800 -20.678208 -20.678208 0.012615496 0.025773835 -0.035770526 0.04784318 -20.678208 0 443900 -20.678208 -20.678208 0.0051719417 -0.010328475 0.0078822812 0.017962019 -20.678208 0 444000 -20.678208 -20.678208 -0.013032612 -0.027270665 -0.015093717 0.0032665455 -20.678208 0 444100 -20.678208 -20.678208 0.0021423712 0.0017081267 0.0013883705 0.0033306163 -20.678208 0 444175 -20.678208 -20.678208 -5.1370948e-07 -1.26474e-05 2.8895344e-05 -1.7789072e-05 -20.678208 0 Loop time of 1.50565 on 1 procs for 706 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6778805897 -20.6782079741 -20.6782079741 Force two-norm initial, final = 0.104292 2.57863e-07 Force max component initial, final = 0.100025 6.61044e-08 Final line search alpha, max atom move = 0.5 3.30522e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1908 | 1.1908 | 1.1908 | 0.0 | 79.09 Neigh | 0.030761 | 0.030761 | 0.030761 | 0.0 | 2.04 Comm | 0.069103 | 0.069103 | 0.069103 | 0.0 | 4.59 Output | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.03 Modify | 0.0013785 | 0.0013785 | 0.0013785 | 0.0 | 0.09 Other | | 0.2132 | | | 14.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54434 ave 54434 max 54434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54434 Ave neighs/atom = 469.259 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 : 444175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444175 -20.665742 -20.665742 49.649063 -12.777196 11.002759 150.72163 -20.665742 0 444200 -20.66676 -20.66676 -4.1270068 -2.0272167 -5.7160876 -4.6377163 -20.66676 0 444300 -20.666857 -20.666857 -1.3255255 -0.79952167 0.63279123 -3.809846 -20.666857 0 444400 -20.666867 -20.666867 -0.055417574 -0.31219405 0.62380045 -0.47785912 -20.666867 0 444500 -20.666867 -20.666867 0.1959304 0.10346158 0.25895213 0.22537748 -20.666867 0 444600 -20.666867 -20.666867 0.0073603709 -0.015957914 0.03210502 0.0059340077 -20.666867 0 444700 -20.666867 -20.666867 0.0028299729 -0.0047424142 0.0033855501 0.0098467829 -20.666867 0 444800 -20.666867 -20.666867 0.00065260384 0.00085048295 -0.00164056 0.0027478885 -20.666867 0 444841 -20.666867 -20.666867 -0.00028386024 -0.0020656556 0.0033389278 -0.0021248529 -20.666867 0 Loop time of 1.67357 on 1 procs for 666 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6657419013 -20.6668674802 -20.6668674802 Force two-norm initial, final = 0.200374 6.06434e-06 Force max component initial, final = 0.192138 4.25803e-06 Final line search alpha, max atom move = 1 4.25803e-06 Iterations, force evaluations = 666 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3838 | 1.3838 | 1.3838 | 0.0 | 82.68 Neigh | 0.040873 | 0.040873 | 0.040873 | 0.0 | 2.44 Comm | 0.079911 | 0.079911 | 0.079911 | 0.0 | 4.77 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.02 Modify | 0.0012391 | 0.0012391 | 0.0012391 | 0.0 | 0.07 Other | | 0.1675 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54343 ave 54343 max 54343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54343 Ave neighs/atom = 468.474 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 : 444841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444841 -20.655847 -20.655847 45.070846 -11.75278 9.7804568 137.18486 -20.655847 0 444900 -20.656744 -20.656744 -5.6638463 10.749067 -13.428613 -14.311994 -20.656744 0 445000 -20.656767 -20.656767 -0.22472679 -0.89272151 -0.034291021 0.25283217 -20.656767 0 445100 -20.656767 -20.656767 -0.15952784 0.13088516 -0.18053596 -0.42893274 -20.656767 0 445200 -20.656767 -20.656767 0.00043625823 -0.046789854 -0.0043824512 0.05248108 -20.656767 0 445300 -20.656767 -20.656767 0.032969454 0.047319096 0.044580801 0.0070084642 -20.656767 0 445366 -20.656767 -20.656767 -0.00091109235 -0.00289954 -0.0035994342 0.0037656971 -20.656767 0 Loop time of 1.19666 on 1 procs for 525 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.655846842 -20.6567669677 -20.6567669677 Force two-norm initial, final = 0.18222 7.66731e-06 Force max component initial, final = 0.174958 4.80245e-06 Final line search alpha, max atom move = 1 4.80245e-06 Iterations, force evaluations = 525 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91915 | 0.91915 | 0.91915 | 0.0 | 76.81 Neigh | 0.085062 | 0.085062 | 0.085062 | 0.0 | 7.11 Comm | 0.050248 | 0.050248 | 0.050248 | 0.0 | 4.20 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.08 Other | | 0.1411 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54311 ave 54311 max 54311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54311 Ave neighs/atom = 468.198 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445366 -20.647502 -20.647502 38.033924 -11.455518 8.339367 117.21792 -20.647502 0 445400 -20.648138 -20.648138 -15.716572 1.1405661 -15.341848 -32.948434 -20.648138 0 445500 -20.648177 -20.648177 0.48750282 0.32947784 0.99926054 0.13377009 -20.648177 0 445600 -20.648179 -20.648179 -0.27179938 -0.7972941 0.89020666 -0.90831071 -20.648179 0 445700 -20.64818 -20.64818 -0.090291463 -0.26351197 0.20773828 -0.21510069 -20.64818 0 445800 -20.64818 -20.64818 0.068176998 0.090263557 0.058236623 0.056030814 -20.64818 0 445900 -20.64818 -20.64818 0.00081366777 0.00099441942 0.0014839741 -3.7390257e-05 -20.64818 0 446000 -20.64818 -20.64818 0.0006907864 -4.1869523e-05 0.0020764363 3.7792438e-05 -20.64818 0 446100 -20.64818 -20.64818 2.9818915e-05 4.4950995e-05 5.947683e-05 -1.4971081e-05 -20.64818 0 446200 -20.64818 -20.64818 5.8704124e-06 -1.0399625e-05 2.0172377e-05 7.838486e-06 -20.64818 0 446300 -20.64818 -20.64818 -2.9898481e-08 -9.1476531e-08 2.1930367e-08 -2.0149278e-08 -20.64818 0 446312 -20.64818 -20.64818 -5.3419823e-09 -9.5468907e-09 -6.3097544e-10 -5.8480808e-09 -20.64818 0 Loop time of 1.69557 on 1 procs for 946 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6475021655 -20.6481800047 -20.6481800047 Force two-norm initial, final = 0.155848 1.67608e-11 Force max component initial, final = 0.149554 1.21856e-11 Final line search alpha, max atom move = 1 1.21856e-11 Iterations, force evaluations = 946 1891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3787 | 1.3787 | 1.3787 | 0.0 | 81.31 Neigh | 0.045174 | 0.045174 | 0.045174 | 0.0 | 2.66 Comm | 0.078721 | 0.078721 | 0.078721 | 0.0 | 4.64 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.03 Modify | 0.0016062 | 0.0016062 | 0.0016062 | 0.0 | 0.09 Other | | 0.191 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54246 ave 54246 max 54246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54246 Ave neighs/atom = 467.638 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446312 -20.640751 -20.640751 30.661698 -9.7964037 6.56753 95.213968 -20.640751 0 446400 -20.641203 -20.641203 2.5974242 4.9100995 3.8086885 -0.92651552 -20.641203 0 446500 -20.641206 -20.641206 -0.21365579 -0.29167049 -0.070775426 -0.27852146 -20.641206 0 446600 -20.641206 -20.641206 0.17534466 0.26020552 -0.14826633 0.4140948 -20.641206 0 446700 -20.641206 -20.641206 -0.0013907672 0.0061818693 0.02234391 -0.032698081 -20.641206 0 446800 -20.641206 -20.641206 -3.2378762e-05 0.00011799002 -0.0010854136 0.00087028729 -20.641206 0 446900 -20.641206 -20.641206 1.5097561e-05 2.6424423e-05 1.655033e-05 2.3179297e-06 -20.641206 0 447000 -20.641206 -20.641206 -2.4570529e-07 -2.9662366e-07 -2.2308608e-07 -2.1740612e-07 -20.641206 0 447018 -20.641206 -20.641206 -7.2860768e-10 5.4315319e-10 -5.8824855e-10 -2.1407277e-09 -20.641206 0 Loop time of 1.23707 on 1 procs for 706 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6407506915 -20.6412061746 -20.6412061746 Force two-norm initial, final = 0.126643 1.26612e-10 Force max component initial, final = 0.121524 3.405e-11 Final line search alpha, max atom move = 0.5 1.7025e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0205 | 1.0205 | 1.0205 | 0.0 | 82.50 Neigh | 0.0285 | 0.0285 | 0.0285 | 0.0 | 2.30 Comm | 0.059409 | 0.059409 | 0.059409 | 0.0 | 4.80 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.02 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.09 Other | | 0.1272 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54290 ave 54290 max 54290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54290 Ave neighs/atom = 468.017 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 : 447018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447018 -20.635596 -20.635596 23.238302 -8.0402478 4.9094793 72.845674 -20.635596 0 447100 -20.635865 -20.635865 0.16306542 3.6902143 -5.0710206 1.8700026 -20.635865 0 447200 -20.635866 -20.635866 -0.03210327 0.16000004 -0.085609068 -0.17070078 -20.635866 0 447300 -20.635866 -20.635866 -0.00066879222 -0.0037746825 0.0028637919 -0.0010954861 -20.635866 0 447376 -20.635866 -20.635866 1.1194353e-06 2.1543836e-05 -1.9736064e-05 1.5505345e-06 -20.635866 0 Loop time of 0.631721 on 1 procs for 358 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6355958434 -20.6358660198 -20.6358660198 Force two-norm initial, final = 0.0969502 1.57162e-07 Force max component initial, final = 0.0930024 3.37221e-08 Final line search alpha, max atom move = 0.5 1.68611e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50068 | 0.50068 | 0.50068 | 0.0 | 79.26 Neigh | 0.026942 | 0.026942 | 0.026942 | 0.0 | 4.26 Comm | 0.041479 | 0.041479 | 0.041479 | 0.0 | 6.57 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.03 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.08 Other | | 0.0619 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54245 ave 54245 max 54245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54245 Ave neighs/atom = 467.629 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 : 447376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447376 -20.632009 -20.632009 16.121145 -6.0378643 3.5327246 50.868576 -20.632009 0 447400 -20.63213 -20.63213 5.4150639 3.4029783 2.4371697 10.405044 -20.63213 0 447500 -20.632141 -20.632141 0.82875983 0.63945329 -0.081651945 1.9284781 -20.632141 0 447600 -20.632142 -20.632142 -0.4381798 -0.052137137 -0.77893481 -0.48346744 -20.632142 0 447700 -20.632143 -20.632143 0.020561533 0.22215258 -0.33369321 0.17322523 -20.632143 0 447800 -20.632143 -20.632143 -0.014360574 -0.067607941 0.084224065 -0.059697848 -20.632143 0 447900 -20.632143 -20.632143 -0.0066398338 -0.0067478607 0.011115347 -0.024286988 -20.632143 0 448000 -20.632143 -20.632143 -0.0021508366 -0.0044787438 -0.0022915278 0.00031776171 -20.632143 0 448082 -20.632143 -20.632143 -3.0762141e-07 5.9653992e-06 -3.6021378e-06 -3.2861257e-06 -20.632143 0 Loop time of 1.78665 on 1 procs for 706 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6320092563 -20.6321428085 -20.6321428085 Force two-norm initial, final = 0.0677556 2.36875e-07 Force max component initial, final = 0.0649592 4.22601e-08 Final line search alpha, max atom move = 0.5 2.113e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4841 | 1.4841 | 1.4841 | 0.0 | 83.06 Neigh | 0.037953 | 0.037953 | 0.037953 | 0.0 | 2.12 Comm | 0.062324 | 0.062324 | 0.062324 | 0.0 | 3.49 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.02 Modify | 0.0013595 | 0.0013595 | 0.0013595 | 0.0 | 0.08 Other | | 0.2006 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54265 ave 54265 max 54265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54265 Ave neighs/atom = 467.802 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 : 448082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448082 -20.629969 -20.629969 9.4447349 -2.9517376 2.0984107 29.187532 -20.629969 0 448100 -20.630009 -20.630009 -9.9936894 -10.385166 -5.0788772 -14.517025 -20.630009 0 448200 -20.630015 -20.630015 0.095718238 0.13775215 0.10006465 0.049337922 -20.630015 0 448300 -20.630015 -20.630015 0.031632784 -0.027008111 0.079932188 0.041974276 -20.630015 0 448400 -20.630015 -20.630015 0.032912428 -0.011233593 0.086458459 0.023512417 -20.630015 0 448500 -20.630015 -20.630015 0.013449703 0.017767065 0.02242113 0.00016091234 -20.630015 0 448600 -20.630015 -20.630015 0.0022795446 0.0055535014 0.0081109792 -0.0068258468 -20.630015 0 448700 -20.630015 -20.630015 -0.0015242935 0.0016869224 0.0037872031 -0.010047006 -20.630015 0 448800 -20.630015 -20.630015 -2.9193461e-06 -1.3995214e-05 -4.8798314e-06 1.0117007e-05 -20.630015 0 Loop time of 1.69456 on 1 procs for 718 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6299692395 -20.6300147456 -20.6300147456 Force two-norm initial, final = 0.0388287 1.12686e-06 Force max component initial, final = 0.0372786 2.30911e-07 Final line search alpha, max atom move = 0.5 1.15455e-07 Iterations, force evaluations = 718 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4327 | 1.4327 | 1.4327 | 0.0 | 84.54 Neigh | 0.0090821 | 0.0090821 | 0.0090821 | 0.0 | 0.54 Comm | 0.047709 | 0.047709 | 0.047709 | 0.0 | 2.82 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.02 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.07 Other | | 0.2037 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54242 ave 54242 max 54242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54242 Ave neighs/atom = 467.603 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 : 448800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448800 -20.629461 -20.629461 2.4366039 -0.6313611 0.60174442 7.3394284 -20.629461 0 448900 -20.629466 -20.629466 0.0010269624 -0.0093770916 -0.13637622 0.1488342 -20.629466 0 449000 -20.629466 -20.629466 0.0095037083 -0.001524499 0.046852453 -0.016816829 -20.629466 0 449100 -20.629466 -20.629466 0.001723669 0.00190296 0.024858055 -0.021590009 -20.629466 0 449200 -20.629466 -20.629466 -0.00053479024 -0.00013590535 -0.0011720223 -0.00029644305 -20.629466 0 449226 -20.629466 -20.629466 -4.1648991e-05 9.1324758e-05 -9.3629246e-05 -0.00012264248 -20.629466 0 Loop time of 0.718284 on 1 procs for 426 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 = -20.6294608256 -20.6294656681 -20.6294656681 Force two-norm initial, final = 0.00996225 3.48103e-07 Force max component initial, final = 0.00937491 1.56656e-07 Final line search alpha, max atom move = 1 1.56656e-07 Iterations, force evaluations = 426 851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60573 | 0.60573 | 0.60573 | 0.0 | 84.33 Neigh | 0.0028458 | 0.0028458 | 0.0028458 | 0.0 | 0.40 Comm | 0.028021 | 0.028021 | 0.028021 | 0.0 | 3.90 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.08 Other | | 0.08095 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54227 ave 54227 max 54227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54227 Ave neighs/atom = 467.474 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 : 449226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449226 -20.630479 -20.630479 -4.1904252 1.6879753 -0.80532605 -13.453925 -20.630479 0 449300 -20.63049 -20.63049 -0.069788214 0.11246693 0.033642135 -0.3554737 -20.63049 0 449400 -20.63049 -20.63049 0.2309244 0.22405307 0.091055356 0.37766477 -20.63049 0 449500 -20.63049 -20.63049 -0.057211975 -0.13466477 -0.031292089 -0.0056790649 -20.63049 0 449600 -20.63049 -20.63049 0.030457742 -0.012510401 0.010717483 0.093166145 -20.63049 0 449700 -20.63049 -20.63049 0.040586943 0.027767434 0.033956647 0.060036747 -20.63049 0 449795 -20.63049 -20.63049 -8.6621379e-05 -0.00017089814 -0.00020316395 0.00011419795 -20.63049 0 Loop time of 1.9295 on 1 procs for 569 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6304789944 -20.6304903238 -20.6304903238 Force two-norm initial, final = 0.0180038 3.92633e-07 Force max component initial, final = 0.0171856 2.59504e-07 Final line search alpha, max atom move = 1 2.59504e-07 Iterations, force evaluations = 569 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6347 | 1.6347 | 1.6347 | 0.0 | 84.72 Neigh | 0.0018311 | 0.0018311 | 0.0018311 | 0.0 | 0.09 Comm | 0.071991 | 0.071991 | 0.071991 | 0.0 | 3.73 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.05 Other | | 0.2197 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54270 ave 54270 max 54270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54270 Ave neighs/atom = 467.845 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 : 449795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449795 -20.63303 -20.63303 -10.519868 4.152051 -2.2408516 -33.470802 -20.63303 0 449800 -20.633072 -20.633072 -13.346813 -9.4890831 -11.023865 -19.527492 -20.633072 0 449900 -20.633093 -20.633093 -0.46180958 -0.52359098 -0.44951188 -0.41232588 -20.633093 0 450000 -20.633094 -20.633094 0.43142786 0.33671933 0.4428813 0.51468293 -20.633094 0 450100 -20.633094 -20.633094 0.031420561 0.024554521 0.034115659 0.035591502 -20.633094 0 450200 -20.633094 -20.633094 0.0055905722 0.0035269416 0.0027773507 0.010467424 -20.633094 0 450300 -20.633094 -20.633094 -0.0027628204 -0.0017807759 -0.0026156533 -0.0038920321 -20.633094 0 450400 -20.633094 -20.633094 0.0007481763 0.00084996452 0.00080861597 0.00058594842 -20.633094 0 450453 -20.633094 -20.633094 -1.6377538e-05 -2.3265715e-05 -2.0914349e-05 -4.9525521e-06 -20.633094 0 Loop time of 1.48762 on 1 procs for 658 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6330303629 -20.6330937244 -20.6330937244 Force two-norm initial, final = 0.0446259 4.91905e-08 Force max component initial, final = 0.0427526 2.97138e-08 Final line search alpha, max atom move = 1 2.97138e-08 Iterations, force evaluations = 658 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2588 | 1.2588 | 1.2588 | 0.0 | 84.62 Neigh | 0.028365 | 0.028365 | 0.028365 | 0.0 | 1.91 Comm | 0.054265 | 0.054265 | 0.054265 | 0.0 | 3.65 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.02 Modify | 0.0013413 | 0.0013413 | 0.0013413 | 0.0 | 0.09 Other | | 0.1445 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54239 ave 54239 max 54239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54239 Ave neighs/atom = 467.578 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450453 -20.637132 -20.637132 -17.153728 5.7978366 -3.7952442 -53.463777 -20.637132 0 450500 -20.637285 -20.637285 -0.77249812 -3.1015477 3.664749 -2.8806957 -20.637285 0 450600 -20.637292 -20.637292 -0.1416592 -0.03849398 -0.10862777 -0.27785584 -20.637292 0 450700 -20.637292 -20.637292 0.25743256 0.57727998 -0.16697241 0.36199011 -20.637292 0 450800 -20.637293 -20.637293 -0.014769741 -0.17853125 0.014357589 0.11986444 -20.637293 0 450900 -20.637293 -20.637293 -0.0008100609 0.0040666403 -0.013822789 0.0073259665 -20.637293 0 451000 -20.637293 -20.637293 -0.00022043216 2.2117792e-05 -0.00063798939 -4.5424878e-05 -20.637293 0 451100 -20.637293 -20.637293 7.230003e-05 0.00013393276 0.00013312562 -5.0158289e-05 -20.637293 0 451159 -20.637293 -20.637293 -3.2567386e-07 -6.0494972e-07 4.1429502e-08 -4.1350135e-07 -20.637293 0 Loop time of 1.54303 on 1 procs for 706 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6371319212 -20.6372925377 -20.6372925377 Force two-norm initial, final = 0.0711201 6.75839e-08 Force max component initial, final = 0.0682821 1.4543e-08 Final line search alpha, max atom move = 0.5 7.27149e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2977 | 1.2977 | 1.2977 | 0.0 | 84.10 Neigh | 0.020578 | 0.020578 | 0.020578 | 0.0 | 1.33 Comm | 0.062882 | 0.062882 | 0.062882 | 0.0 | 4.08 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.02 Modify | 0.0015423 | 0.0015423 | 0.0015423 | 0.0 | 0.10 Other | | 0.16 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54309 ave 54309 max 54309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54309 Ave neighs/atom = 468.181 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 : 451159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451159 -20.642812 -20.642812 -23.100997 7.527514 -4.7539751 -72.07653 -20.642812 0 451200 -20.643092 -20.643092 -5.4670916 0.89041771 -7.7999512 -9.4917414 -20.643092 0 451300 -20.643107 -20.643107 -0.020488266 -1.1420366 0.13718543 0.94338641 -20.643107 0 451400 -20.643109 -20.643109 -0.052644131 -1.0849499 0.21372591 0.7132916 -20.643109 0 451500 -20.64311 -20.64311 -0.013758652 -0.51335384 0.63887718 -0.16679929 -20.64311 0 451600 -20.64311 -20.64311 -0.020343019 -0.00625543 -0.0035369887 -0.051236638 -20.64311 0 451700 -20.64311 -20.64311 -0.0029680582 -0.0031839039 -0.0042124549 -0.0015078158 -20.64311 0 451800 -20.64311 -20.64311 -0.00015586486 -0.00014784232 -0.00011447364 -0.00020527862 -20.64311 0 451865 -20.64311 -20.64311 -3.029608e-08 3.9993304e-06 -3.6771742e-06 -4.1304449e-07 -20.64311 0 Loop time of 1.74819 on 1 procs for 706 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6428116466 -20.6431102509 -20.6431102509 Force two-norm initial, final = 0.0958364 2.59298e-08 Force max component initial, final = 0.0920365 5.88324e-09 Final line search alpha, max atom move = 0.5 2.94162e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4154 | 1.4154 | 1.4154 | 0.0 | 80.97 Neigh | 0.035733 | 0.035733 | 0.035733 | 0.0 | 2.04 Comm | 0.072378 | 0.072378 | 0.072378 | 0.0 | 4.14 Output | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.03 Modify | 0.0013807 | 0.0013807 | 0.0013807 | 0.0 | 0.08 Other | | 0.2228 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54316 ave 54316 max 54316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54316 Ave neighs/atom = 468.241 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 : 451865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451865 -20.65009 -20.65009 -29.479245 8.4956437 -6.4040558 -90.529323 -20.65009 0 451900 -20.650543 -20.650543 -5.5873066 -2.3812838 -4.3075474 -10.073088 -20.650543 0 452000 -20.650565 -20.650565 1.0356862 0.4226471 1.7569503 0.92746111 -20.650565 0 452100 -20.650566 -20.650566 0.035535262 -0.17306791 0.3699925 -0.09031881 -20.650566 0 452200 -20.650566 -20.650566 -0.32342511 -0.19543529 -0.14419268 -0.63064735 -20.650566 0 452300 -20.650566 -20.650566 0.00093010874 0.022943594 -0.0079457112 -0.012207556 -20.650566 0 452400 -20.650566 -20.650566 0.00054367148 0.00034081465 0.0013135605 -2.3360751e-05 -20.650566 0 452500 -20.650566 -20.650566 4.6127393e-05 5.3586842e-05 4.0682772e-05 4.4112564e-05 -20.650566 0 452571 -20.650566 -20.650566 2.2267304e-10 2.3028027e-08 -1.3422127e-08 -8.9378805e-09 -20.650566 0 Loop time of 1.45238 on 1 procs for 706 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 = -20.6500897161 -20.6505657796 -20.6505657796 Force two-norm initial, final = 0.12026 3.51246e-10 Force max component initial, final = 0.11557 8.98142e-11 Final line search alpha, max atom move = 0.5 4.49071e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1954 | 1.1954 | 1.1954 | 0.0 | 82.31 Neigh | 0.028247 | 0.028247 | 0.028247 | 0.0 | 1.94 Comm | 0.063556 | 0.063556 | 0.063556 | 0.0 | 4.38 Output | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.03 Modify | 0.0014629 | 0.0014629 | 0.0014629 | 0.0 | 0.10 Other | | 0.1634 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54342 ave 54342 max 54342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54342 Ave neighs/atom = 468.466 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452571 -20.658935 -20.658935 -34.777694 9.7695634 -7.3321079 -106.77054 -20.658935 0 452600 -20.659552 -20.659552 -0.24646293 2.0090266 -5.7616301 3.0132148 -20.659552 0 452700 -20.659609 -20.659609 -0.7558786 -2.3680089 0.93335499 -0.83298195 -20.659609 0 452800 -20.659611 -20.659611 0.21390797 -0.84514539 0.66581264 0.82105668 -20.659611 0 452900 -20.659612 -20.659612 -0.11893719 0.38739556 -0.097929351 -0.64627779 -20.659612 0 453000 -20.659613 -20.659613 -0.00023844382 0.012341302 0.0090177689 -0.022074403 -20.659613 0 453100 -20.659613 -20.659613 -9.9421557e-05 -7.8992741e-05 -0.00024435357 2.5081637e-05 -20.659613 0 453200 -20.659613 -20.659613 -0.00028296602 -0.00016934132 -0.0002657128 -0.00041384395 -20.659613 0 453277 -20.659613 -20.659613 -3.095227e-09 3.017926e-08 -1.2441829e-08 -2.7023111e-08 -20.659613 0 Loop time of 1.78356 on 1 procs for 706 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.658935447 -20.6596129623 -20.6596129623 Force two-norm initial, final = 0.141824 7.52525e-09 Force max component initial, final = 0.13626 1.55637e-09 Final line search alpha, max atom move = 0.5 7.78186e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4275 | 1.4275 | 1.4275 | 0.0 | 80.04 Neigh | 0.055292 | 0.055292 | 0.055292 | 0.0 | 3.10 Comm | 0.086034 | 0.086034 | 0.086034 | 0.0 | 4.82 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.02 Modify | 0.0014939 | 0.0014939 | 0.0014939 | 0.0 | 0.08 Other | | 0.2128 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54374 ave 54374 max 54374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54374 Ave neighs/atom = 468.741 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 : 453277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453277 -20.66923 -20.66923 -39.391111 10.352337 -8.1864189 -120.33925 -20.66923 0 453300 -20.670018 -20.670018 -25.907863 -22.534735 -4.6341355 -50.554718 -20.670018 0 453400 -20.670108 -20.670108 0.10564402 1.2351896 -0.2029532 -0.71530433 -20.670108 0 453500 -20.670109 -20.670109 -0.30191206 -0.091522175 -0.044034437 -0.77017958 -20.670109 0 453600 -20.670109 -20.670109 -0.35216439 -0.46207803 -0.34031061 -0.25410453 -20.670109 0 453700 -20.670109 -20.670109 -0.034981549 0.35908679 -0.24244678 -0.22158466 -20.670109 0 453800 -20.670109 -20.670109 -0.016819696 -0.032027589 -0.0084096097 -0.010021888 -20.670109 0 453900 -20.670109 -20.670109 0.0039781054 0.005992328 0.0013918228 0.0045501655 -20.670109 0 454000 -20.670109 -20.670109 -0.00042174472 -0.00045342668 -0.00037228257 -0.00043952492 -20.670109 0 454100 -20.670109 -20.670109 -2.4279527e-06 -6.8869235e-06 7.2049317e-06 -7.6018662e-06 -20.670109 0 454200 -20.670109 -20.670109 8.6020366e-09 -4.0097226e-09 1.9092709e-07 -1.6111126e-07 -20.670109 0 454263 -20.670109 -20.670109 -1.1358378e-07 -1.9823705e-07 8.0873679e-08 -2.2338796e-07 -20.670109 0 Loop time of 2.17782 on 1 procs for 986 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6692302813 -20.670109477 -20.670109477 Force two-norm initial, final = 0.159817 4.02523e-10 Force max component initial, final = 0.153519 2.84989e-10 Final line search alpha, max atom move = 1 2.84989e-10 Iterations, force evaluations = 986 1969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7587 | 1.7587 | 1.7587 | 0.0 | 80.76 Neigh | 0.030806 | 0.030806 | 0.030806 | 0.0 | 1.41 Comm | 0.14967 | 0.14967 | 0.14967 | 0.0 | 6.87 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.02 Modify | 0.0014467 | 0.0014467 | 0.0014467 | 0.0 | 0.07 Other | | 0.2367 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54445 ave 54445 max 54445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54445 Ave neighs/atom = 469.353 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 : 454263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454263 -20.680672 -20.680672 -42.567271 10.353192 -9.2066613 -128.84834 -20.680672 0 454300 -20.681653 -20.681653 1.3631235 1.4215122 1.1751893 1.4926689 -20.681653 0 454400 -20.681711 -20.681711 -0.99000877 -0.032103878 -1.6500327 -1.2878897 -20.681711 0 454500 -20.681712 -20.681712 -0.00050400484 0.016809261 -0.034476234 0.016154959 -20.681712 0 454600 -20.681712 -20.681712 -0.0025388751 -0.00085501738 -0.0050391788 -0.0017224292 -20.681712 0 454700 -20.681712 -20.681712 0.0007526705 0.00062911241 0.00062238441 0.0010065147 -20.681712 0 454800 -20.681712 -20.681712 -7.7307331e-06 1.0283696e-05 1.0594043e-05 -4.4069938e-05 -20.681712 0 454859 -20.681712 -20.681712 -2.5359869e-05 -1.9029254e-05 -1.8681608e-05 -3.8368745e-05 -20.681712 0 Loop time of 1.72385 on 1 procs for 596 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6806719177 -20.6817116494 -20.6817116494 Force two-norm initial, final = 0.171192 5.97536e-08 Force max component initial, final = 0.164306 4.89295e-08 Final line search alpha, max atom move = 1 4.89295e-08 Iterations, force evaluations = 596 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4855 | 1.4855 | 1.4855 | 0.0 | 86.17 Neigh | 0.048764 | 0.048764 | 0.048764 | 0.0 | 2.83 Comm | 0.056814 | 0.056814 | 0.056814 | 0.0 | 3.30 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.06 Other | | 0.1315 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54445 ave 54445 max 54445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54445 Ave neighs/atom = 469.353 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 : 454859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454859 -20.692667 -20.692667 -43.281281 9.3897603 -8.8511404 -130.38246 -20.692667 0 454900 -20.693686 -20.693686 9.4418836 2.899689 14.908711 10.51725 -20.693686 0 455000 -20.69375 -20.69375 -0.50249873 -0.459676 -1.0712846 0.023464458 -20.69375 0 455100 -20.693751 -20.693751 0.45070963 0.66617359 0.48394947 0.20200585 -20.693751 0 455200 -20.693751 -20.693751 -0.50472512 -0.62905101 -0.61823007 -0.26689429 -20.693751 0 455300 -20.693751 -20.693751 0.020476226 0.035791415 0.0087382418 0.016899021 -20.693751 0 455400 -20.693751 -20.693751 0.0012334109 0.0044884288 6.1215398e-05 -0.00084941162 -20.693751 0 455500 -20.693751 -20.693751 -2.4473561e-05 -0.00010127046 7.9028306e-05 -5.1178527e-05 -20.693751 0 455536 -20.693751 -20.693751 1.5090005e-05 7.3526089e-05 -2.0506355e-05 -7.7497208e-06 -20.693751 0 Loop time of 1.85525 on 1 procs for 677 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6926665932 -20.6937513776 -20.6937513776 Force two-norm initial, final = 0.173183 1.19233e-07 Force max component initial, final = 0.166188 9.36645e-08 Final line search alpha, max atom move = 1 9.36645e-08 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4532 | 1.4532 | 1.4532 | 0.0 | 78.33 Neigh | 0.083397 | 0.083397 | 0.083397 | 0.0 | 4.50 Comm | 0.10233 | 0.10233 | 0.10233 | 0.0 | 5.52 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.02 Modify | 0.0011988 | 0.0011988 | 0.0011988 | 0.0 | 0.06 Other | | 0.2147 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54477 ave 54477 max 54477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54477 Ave neighs/atom = 469.629 Neighbor list builds = 43 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455536 -20.704129 -20.704129 -41.161813 6.7831616 -8.2009051 -122.06769 -20.704129 0 455600 -20.705058 -20.705058 -0.96187236 1.8467602 -2.6361779 -2.0961994 -20.705058 0 455700 -20.705076 -20.705076 0.10682089 0.098387328 0.10774221 0.11433312 -20.705076 0 455800 -20.705076 -20.705076 0.28065867 0.18559081 0.15610106 0.50028414 -20.705076 0 455900 -20.705076 -20.705076 -0.00088053098 -0.0096738619 -0.021940511 0.02897278 -20.705076 0 456000 -20.705076 -20.705076 0.00034404402 0.0038683858 0.001977254 -0.0048135077 -20.705076 0 456100 -20.705076 -20.705076 0.00022885859 -0.0011357332 0.00042728695 0.001395022 -20.705076 0 456200 -20.705076 -20.705076 1.4518654e-05 2.8207644e-05 2.0105218e-05 -4.7568983e-06 -20.705076 0 456300 -20.705076 -20.705076 -2.1577631e-06 -2.4865625e-06 -2.5248354e-06 -1.4618912e-06 -20.705076 0 456395 -20.705076 -20.705076 -2.0605281e-10 -2.7385778e-10 -2.4007667e-10 -1.0422399e-10 -20.705076 0 Loop time of 2.56698 on 1 procs for 859 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7041288459 -20.7050764363 -20.7050764363 Force two-norm initial, final = 0.161956 9.86639e-13 Force max component initial, final = 0.155521 3.48724e-13 Final line search alpha, max atom move = 1 3.48724e-13 Iterations, force evaluations = 859 1715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0167 | 2.0167 | 2.0167 | 0.0 | 78.56 Neigh | 0.12382 | 0.12382 | 0.12382 | 0.0 | 4.82 Comm | 0.10065 | 0.10065 | 0.10065 | 0.0 | 3.92 Output | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.02 Modify | 0.0017602 | 0.0017602 | 0.0017602 | 0.0 | 0.07 Other | | 0.3236 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54477 ave 54477 max 54477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54477 Ave neighs/atom = 469.629 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 : 456395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456395 -20.713457 -20.713457 -32.7021 3.869264 -5.9937169 -95.981846 -20.713457 0 456400 -20.713858 -20.713858 -25.204913 -13.494637 -26.936033 -35.18407 -20.713858 0 456500 -20.714052 -20.714052 0.14312485 0.18868711 -0.11515177 0.35583921 -20.714052 0 456600 -20.714053 -20.714053 0.20675272 -0.45832018 0.38606102 0.69251732 -20.714053 0 456700 -20.714054 -20.714054 -0.078225394 0.12776996 -0.30923195 -0.053214194 -20.714054 0 456800 -20.714054 -20.714054 -0.028869841 -0.16856366 0.11601569 -0.034061551 -20.714054 0 456900 -20.714054 -20.714054 -0.048511881 -0.086127255 -0.00097514399 -0.058433245 -20.714054 0 457000 -20.714054 -20.714054 -0.075240589 -0.033956953 -0.054040242 -0.13772457 -20.714054 0 457100 -20.714054 -20.714054 -1.4081276e-05 0.00031488535 6.9439456e-06 -0.00036407312 -20.714054 0 457200 -20.714054 -20.714054 0.013355132 0.014552463 0.014897973 0.010614959 -20.714054 0 457300 -20.714054 -20.714054 -0.0084150526 -0.011155416 -0.01156298 -0.0025267621 -20.714054 0 457400 -20.714054 -20.714054 0.0057355597 0.0088211822 0.0089711961 -0.0005856993 -20.714054 0 457500 -20.714054 -20.714054 6.2284762e-05 3.4059161e-05 -2.6948099e-05 0.00017974322 -20.714054 0 457524 -20.714054 -20.714054 0.00052994023 0.00060519996 0.00079356447 0.00019105626 -20.714054 0 Loop time of 2.67869 on 1 procs for 1129 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7134574539 -20.7140540055 -20.7140540055 Force two-norm initial, final = 0.127385 1.30111e-06 Force max component initial, final = 0.122238 1.01039e-06 Final line search alpha, max atom move = 1 1.01039e-06 Iterations, force evaluations = 1129 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2839 | 2.2839 | 2.2839 | 0.0 | 85.26 Neigh | 0.036612 | 0.036612 | 0.036612 | 0.0 | 1.37 Comm | 0.10016 | 0.10016 | 0.10016 | 0.0 | 3.74 Output | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.02 Modify | 0.0018158 | 0.0018158 | 0.0018158 | 0.0 | 0.07 Other | | 0.2557 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54493 ave 54493 max 54493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54493 Ave neighs/atom = 469.767 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 : 457524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457524 -20.718733 -20.718733 -18.085019 0.32188457 -1.7330032 -52.843939 -20.718733 0 457600 -20.718919 -20.718919 -1.0038395 -1.8415208 -0.42576023 -0.74423759 -20.718919 0 457700 -20.718921 -20.718921 0.75572194 0.98228971 1.144485 0.14039108 -20.718921 0 457800 -20.718922 -20.718922 -0.22562287 0.090685759 -0.51925344 -0.24830092 -20.718922 0 457900 -20.718922 -20.718922 -0.020621476 -0.10884397 0.029535706 0.017443839 -20.718922 0 458000 -20.718922 -20.718922 -0.047246626 -0.048619187 -0.071805967 -0.021314723 -20.718922 0 458100 -20.718922 -20.718922 -0.0023286978 0.0024836938 -0.012709596 0.0032398084 -20.718922 0 458154 -20.718922 -20.718922 -0.00084273093 -0.0019009551 -0.000959406 0.00033216828 -20.718922 0 Loop time of 1.22401 on 1 procs for 630 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7187334829 -20.7189220482 -20.7189220482 Force two-norm initial, final = 0.0701851 2.7816e-06 Force max component initial, final = 0.0672789 2.41969e-06 Final line search alpha, max atom move = 1 2.41969e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.033 | 1.033 | 1.033 | 0.0 | 84.39 Neigh | 0.01388 | 0.01388 | 0.01388 | 0.0 | 1.13 Comm | 0.065442 | 0.065442 | 0.065442 | 0.0 | 5.35 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.03 Modify | 0.0010982 | 0.0010982 | 0.0010982 | 0.0 | 0.09 Other | | 0.1103 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54493 ave 54493 max 54493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54493 Ave neighs/atom = 469.767 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 : 458154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458154 -20.718541 -20.718541 1.2449602 -4.1435349 3.7332496 4.1451659 -20.718541 0 458200 -20.718559 -20.718559 0.29863819 0.45575624 -0.24332533 0.68348366 -20.718559 0 458300 -20.718559 -20.718559 0.23032335 0.80565911 -0.03736291 -0.07732616 -20.718559 0 458400 -20.71856 -20.71856 0.083085578 0.15250455 0.10137654 -0.0046243491 -20.71856 0 458500 -20.71856 -20.71856 0.069164958 0.016727012 0.17839155 0.012376313 -20.71856 0 458600 -20.71856 -20.71856 -0.010475309 -0.010550433 -0.00034047302 -0.020535023 -20.71856 0 458700 -20.71856 -20.71856 -3.2933047e-05 -0.00017499364 -8.8751399e-05 0.0001649459 -20.71856 0 458800 -20.71856 -20.71856 1.2699982e-06 1.7747079e-06 1.1196795e-06 9.1560735e-07 -20.71856 0 458900 -20.71856 -20.71856 -3.5189577e-09 -2.2810924e-08 -1.4499068e-08 2.6753119e-08 -20.71856 0 458922 -20.71856 -20.71856 -8.679652e-11 -1.3104687e-10 2.0049858e-10 -3.2984127e-10 -20.71856 0 Loop time of 1.34569 on 1 procs for 768 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7185412844 -20.718559657 -20.718559657 Force two-norm initial, final = 0.0109274 3.00659e-12 Force max component initial, final = 0.00527662 6.33686e-13 Final line search alpha, max atom move = 1 6.33686e-13 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1623 | 1.1623 | 1.1623 | 0.0 | 86.37 Neigh | 0.0037038 | 0.0037038 | 0.0037038 | 0.0 | 0.28 Comm | 0.049234 | 0.049234 | 0.049234 | 0.0 | 3.66 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.02 Modify | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 0.09 Other | | 0.129 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54550 ave 54550 max 54550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54550 Ave neighs/atom = 470.259 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 : 458922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458922 -20.71294 -20.71294 21.215913 -8.5179076 8.9808832 63.184764 -20.71294 0 459000 -20.713175 -20.713175 0.23578937 4.6472928 -2.6313224 -1.3086023 -20.713175 0 459100 -20.71318 -20.71318 0.42560568 0.85041709 0.33154146 0.094858501 -20.71318 0 459200 -20.713181 -20.713181 0.078900051 0.1947458 0.012558684 0.029395672 -20.713181 0 459300 -20.713181 -20.713181 0.012069785 0.025549733 0.045655646 -0.034996023 -20.713181 0 459400 -20.713181 -20.713181 0.001433753 -0.0082887276 0.0040323392 0.0085576474 -20.713181 0 459500 -20.713181 -20.713181 0.0001663686 -0.00028601676 0.0012087984 -0.00042367581 -20.713181 0 459600 -20.713181 -20.713181 8.8771996e-06 2.1026825e-05 8.1862142e-06 -2.5814403e-06 -20.713181 0 459628 -20.713181 -20.713181 -6.0968542e-08 4.7391323e-06 -3.865005e-06 -1.057033e-06 -20.713181 0 Loop time of 1.40153 on 1 procs for 706 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7129399189 -20.7131805726 -20.7131805726 Force two-norm initial, final = 0.0853074 3.69992e-08 Force max component initial, final = 0.0804324 7.26671e-09 Final line search alpha, max atom move = 0.5 3.63335e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1572 | 1.1572 | 1.1572 | 0.0 | 82.57 Neigh | 0.021429 | 0.021429 | 0.021429 | 0.0 | 1.53 Comm | 0.069557 | 0.069557 | 0.069557 | 0.0 | 4.96 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.02 Modify | 0.0024219 | 0.0024219 | 0.0024219 | 0.0 | 0.17 Other | | 0.1506 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54537 ave 54537 max 54537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54537 Ave neighs/atom = 470.147 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 : 459628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459628 -20.703517 -20.703517 37.231404 -11.435494 13.325752 109.80395 -20.703517 0 459700 -20.70416 -20.70416 -7.4535463 -9.0064663 -9.5160851 -3.8380874 -20.70416 0 459800 -20.704175 -20.704175 -0.1951765 -0.33233466 0.045773428 -0.29896826 -20.704175 0 459900 -20.704175 -20.704175 -0.0071648152 -0.0250859 0.012897386 -0.0093059312 -20.704175 0 460000 -20.704175 -20.704175 -0.0038650434 -0.0030910607 -0.0073815561 -0.0011225134 -20.704175 0 460100 -20.704175 -20.704175 0.0067228322 0.011691524 0.0053089201 0.0031680529 -20.704175 0 460184 -20.704175 -20.704175 -0.00098387499 -0.001265362 0.0013455941 -0.003031857 -20.704175 0 Loop time of 1.31458 on 1 procs for 556 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7035171043 -20.7041747619 -20.7041747619 Force two-norm initial, final = 0.147091 4.62929e-06 Force max component initial, final = 0.139802 3.85988e-06 Final line search alpha, max atom move = 1 3.85988e-06 Iterations, force evaluations = 556 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0728 | 1.0728 | 1.0728 | 0.0 | 81.61 Neigh | 0.039298 | 0.039298 | 0.039298 | 0.0 | 2.99 Comm | 0.039586 | 0.039586 | 0.039586 | 0.0 | 3.01 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.06 Other | | 0.1618 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54521 ave 54521 max 54521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54521 Ave neighs/atom = 470.009 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 : 460184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460184 -20.692349 -20.692349 46.057644 -14.083507 15.327458 136.92898 -20.692349 0 460200 -20.693165 -20.693165 24.446602 -10.261908 49.820535 33.78118 -20.693165 0 460300 -20.693321 -20.693321 0.08712304 -0.14280901 -0.033387431 0.43756557 -20.693321 0 460400 -20.693322 -20.693322 0.045497523 0.063022595 0.018972231 0.054497743 -20.693322 0 460500 -20.693322 -20.693322 0.03909972 0.06815364 -0.013927589 0.063073108 -20.693322 0 460600 -20.693322 -20.693322 -0.022754872 -0.027026517 -0.0011593839 -0.040078715 -20.693322 0 460700 -20.693322 -20.693322 0.0071972846 0.019113261 0.023537197 -0.021058603 -20.693322 0 460800 -20.693322 -20.693322 0.0013038909 0.0013071224 0.001061436 0.0015431143 -20.693322 0 460900 -20.693322 -20.693322 -1.6947522e-05 -1.5673025e-05 -1.7126957e-05 -1.8042584e-05 -20.693322 0 Loop time of 1.49274 on 1 procs for 716 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6923486172 -20.693322004 -20.693322004 Force two-norm initial, final = 0.183061 1.79852e-07 Force max component initial, final = 0.17439 3.71601e-08 Final line search alpha, max atom move = 0.5 1.858e-08 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2152 | 1.2152 | 1.2152 | 0.0 | 81.41 Neigh | 0.087002 | 0.087002 | 0.087002 | 0.0 | 5.83 Comm | 0.062268 | 0.062268 | 0.062268 | 0.0 | 4.17 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.02 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.07 Other | | 0.127 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54481 ave 54481 max 54481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54481 Ave neighs/atom = 469.664 Neighbor list builds = 31 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 : 460900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460900 -20.681052 -20.681052 48.30271 -14.845808 15.023319 144.73062 -20.681052 0 461000 -20.682105 -20.682105 -1.8799513 -0.62071154 -1.2054102 -3.8137323 -20.682105 0 461100 -20.682112 -20.682112 0.48074609 0.69041351 0.029004719 0.72282004 -20.682112 0 461200 -20.682114 -20.682114 0.064052263 -0.35081818 0.28326037 0.25971461 -20.682114 0 461300 -20.682114 -20.682114 0.036117578 0.061678081 0.031244174 0.01543048 -20.682114 0 461400 -20.682114 -20.682114 -0.017552865 -0.024346765 -0.011725922 -0.016585908 -20.682114 0 461500 -20.682114 -20.682114 0.00011691813 4.3704225e-05 -8.9182868e-05 0.00039623302 -20.682114 0 461577 -20.682114 -20.682114 0.00022418224 0.00098718181 -0.00073715829 0.0004225232 -20.682114 0 Loop time of 1.6164 on 1 procs for 677 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6810521755 -20.6821144412 -20.6821144412 Force two-norm initial, final = 0.193244 1.66381e-06 Force max component initial, final = 0.184397 1.25841e-06 Final line search alpha, max atom move = 1 1.25841e-06 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2721 | 1.2721 | 1.2721 | 0.0 | 78.70 Neigh | 0.075115 | 0.075115 | 0.075115 | 0.0 | 4.65 Comm | 0.081607 | 0.081607 | 0.081607 | 0.0 | 5.05 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 0.07 Other | | 0.1862 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54434 ave 54434 max 54434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54434 Ave neighs/atom = 469.259 Neighbor list builds = 39 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 : 461577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461577 -20.670586 -20.670586 45.53105 -15.212977 13.790507 138.01562 -20.670586 0 461600 -20.671464 -20.671464 -3.2693141 -7.1831606 -4.3356953 1.7109136 -20.671464 0 461700 -20.671545 -20.671545 -1.6584707 -1.0492945 -2.8706726 -1.0554451 -20.671545 0 461800 -20.671547 -20.671547 -0.029879609 0.060385479 0.066380622 -0.21640493 -20.671547 0 461900 -20.671547 -20.671547 0.21240371 0.40629665 0.10405858 0.12685591 -20.671547 0 462000 -20.671547 -20.671547 0.0075737073 0.0034615721 0.011609371 0.0076501787 -20.671547 0 462100 -20.671547 -20.671547 -6.0201338e-05 0.00019855288 -0.0014331096 0.0010539527 -20.671547 0 462166 -20.671547 -20.671547 -1.6181539e-05 -7.5721097e-05 7.6470038e-05 -4.9293558e-05 -20.671547 0 Loop time of 1.28316 on 1 procs for 589 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6705862548 -20.6715471371 -20.6715471371 Force two-norm initial, final = 0.184341 1.59125e-07 Force max component initial, final = 0.175914 9.7502e-08 Final line search alpha, max atom move = 1 9.7502e-08 Iterations, force evaluations = 589 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0523 | 1.0523 | 1.0523 | 0.0 | 82.01 Neigh | 0.060706 | 0.060706 | 0.060706 | 0.0 | 4.73 Comm | 0.062135 | 0.062135 | 0.062135 | 0.0 | 4.84 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.06 Other | | 0.107 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54361 ave 54361 max 54361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54361 Ave neighs/atom = 468.629 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 : 462166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462166 -20.661417 -20.661417 41.168656 -13.190459 12.014208 124.68222 -20.661417 0 462200 -20.662141 -20.662141 -22.251482 -18.540143 -19.53574 -28.678564 -20.662141 0 462300 -20.662189 -20.662189 -0.24344872 -0.81338031 -0.28037673 0.36341087 -20.662189 0 462400 -20.66219 -20.66219 0.25372379 0.64940081 0.3363985 -0.22462792 -20.66219 0 462500 -20.66219 -20.66219 0.012148331 0.075717722 -0.065385542 0.026112812 -20.66219 0 462600 -20.66219 -20.66219 -0.0043545763 -0.00063928086 -0.0045032965 -0.0079211514 -20.66219 0 462666 -20.66219 -20.66219 0.0019433358 0.0011708559 0.0034807458 0.0011784057 -20.66219 0 Loop time of 0.934532 on 1 procs for 500 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6614170973 -20.6621900139 -20.6621900139 Force two-norm initial, final = 0.166269 5.1755e-06 Force max component initial, final = 0.158983 4.43978e-06 Final line search alpha, max atom move = 1 4.43978e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77109 | 0.77109 | 0.77109 | 0.0 | 82.51 Neigh | 0.038379 | 0.038379 | 0.038379 | 0.0 | 4.11 Comm | 0.037745 | 0.037745 | 0.037745 | 0.0 | 4.04 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.08 Other | | 0.08642 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54345 ave 54345 max 54345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54345 Ave neighs/atom = 468.491 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 : 462666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462666 -20.653767 -20.653767 34.281086 -11.857068 9.7708853 104.92944 -20.653767 0 462700 -20.65429 -20.65429 -0.0056061166 -2.0156788 3.2375762 -1.2387157 -20.65429 0 462800 -20.654321 -20.654321 0.23584379 0.60827656 0.24520503 -0.14595021 -20.654321 0 462900 -20.654321 -20.654321 0.025666077 0.49699711 -0.11082701 -0.30917186 -20.654321 0 463000 -20.654322 -20.654322 0.16826963 0.32612019 -0.010752895 0.18944158 -20.654322 0 463100 -20.654322 -20.654322 -6.6990089e-05 0.016004528 -0.011114294 -0.0050912046 -20.654322 0 463200 -20.654322 -20.654322 -0.0028805275 -0.0042882967 -0.0012441176 -0.0031091681 -20.654322 0 463300 -20.654322 -20.654322 -5.5482108e-05 -0.00012007278 -0.00024166708 0.00019529353 -20.654322 0 463351 -20.654322 -20.654322 0.00030947786 0.00027697342 0.00031218586 0.0003392743 -20.654322 0 Loop time of 1.08638 on 1 procs for 685 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 = -20.6537670513 -20.6543216392 -20.6543216392 Force two-norm initial, final = 0.140002 6.89589e-07 Force max component initial, final = 0.133846 4.32766e-07 Final line search alpha, max atom move = 1 4.32766e-07 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89929 | 0.89929 | 0.89929 | 0.0 | 82.78 Neigh | 0.026284 | 0.026284 | 0.026284 | 0.0 | 2.42 Comm | 0.044863 | 0.044863 | 0.044863 | 0.0 | 4.13 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.02 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.10 Other | | 0.1146 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54298 ave 54298 max 54298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54298 Ave neighs/atom = 468.086 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 : 463351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463351 -20.647705 -20.647705 27.464154 -9.6658338 7.7390383 84.319257 -20.647705 0 463400 -20.648054 -20.648054 -1.8178299 -2.8892741 -0.24160218 -2.3226134 -20.648054 0 463500 -20.648062 -20.648062 -0.093057483 0.037936858 -0.037710881 -0.27939843 -20.648062 0 463600 -20.648062 -20.648062 -0.029233947 -0.047580162 -0.026298855 -0.013822822 -20.648062 0 463700 -20.648062 -20.648062 -0.0007463375 -0.00038711172 0.00061639803 -0.0024682988 -20.648062 0 463701 -20.648062 -20.648062 0.0047960117 0.0018925215 0.0040721313 0.0084233822 -20.648062 0 Loop time of 0.659205 on 1 procs for 350 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6477045708 -20.6480624638 -20.6480624638 Force two-norm initial, final = 0.112442 1.33827e-05 Force max component initial, final = 0.107591 1.07481e-05 Final line search alpha, max atom move = 1 1.07481e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49481 | 0.49481 | 0.49481 | 0.0 | 75.06 Neigh | 0.073036 | 0.073036 | 0.073036 | 0.0 | 11.08 Comm | 0.024788 | 0.024788 | 0.024788 | 0.0 | 3.76 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.03 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.10 Other | | 0.06574 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54230 ave 54230 max 54230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54230 Ave neighs/atom = 467.5 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 : 463701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463701 -20.643243 -20.643243 19.977236 -7.5919481 5.674211 61.849445 -20.643243 0 463800 -20.643436 -20.643436 -0.33777118 -0.56292648 1.8000598 -2.2504469 -20.643436 0 463900 -20.643439 -20.643439 0.039957992 -0.19026451 0.54495325 -0.23481476 -20.643439 0 464000 -20.643441 -20.643441 -0.063817905 -0.38199596 0.30261322 -0.11207098 -20.643441 0 464100 -20.643441 -20.643441 -0.085306401 -0.12122721 -0.013846232 -0.12084576 -20.643441 0 464200 -20.643441 -20.643441 -0.010964197 -0.022253246 -0.0044314919 -0.006207854 -20.643441 0 464300 -20.643441 -20.643441 -0.0010800608 -0.0012797258 -0.00078845191 -0.0011720045 -20.643441 0 464400 -20.643441 -20.643441 -8.9562271e-05 -0.00015872616 2.2763958e-05 -0.00013272461 -20.643441 0 464407 -20.643441 -20.643441 -5.1607946e-08 8.2640289e-07 -1.3964123e-06 4.1518556e-07 -20.643441 0 Loop time of 1.06293 on 1 procs for 706 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6432434472 -20.643441206 -20.643441206 Force two-norm initial, final = 0.0825724 1.36063e-08 Force max component initial, final = 0.0789402 3.26394e-09 Final line search alpha, max atom move = 0.5 1.63197e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89085 | 0.89085 | 0.89085 | 0.0 | 83.81 Neigh | 0.019939 | 0.019939 | 0.019939 | 0.0 | 1.88 Comm | 0.041548 | 0.041548 | 0.041548 | 0.0 | 3.91 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.02 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.09 Other | | 0.1094 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54149 ave 54149 max 54149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54149 Ave neighs/atom = 466.802 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 : 464407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464407 -20.640375 -20.640375 12.734944 -4.9163244 3.5161538 39.605001 -20.640375 0 464500 -20.640456 -20.640456 0.91483189 -0.36025892 2.142675 0.96207962 -20.640456 0 464600 -20.640458 -20.640458 0.038173772 -0.29217881 0.28966549 0.11703464 -20.640458 0 464700 -20.640458 -20.640458 0.076639829 -0.26642409 0.37984171 0.11650187 -20.640458 0 464800 -20.640459 -20.640459 -0.02972061 -0.014109225 -0.035335662 -0.039716943 -20.640459 0 464900 -20.640459 -20.640459 -0.038131457 -0.036896613 -0.045446782 -0.032050978 -20.640459 0 465000 -20.640459 -20.640459 -0.0026432496 0.00079866936 -0.0023060877 -0.0064223304 -20.640459 0 465100 -20.640459 -20.640459 -0.00016703016 -0.0006554165 0.0021253883 -0.0019710623 -20.640459 0 465119 -20.640459 -20.640459 0.00015769075 0.00011474275 0.00020884098 0.00014948853 -20.640459 0 Loop time of 1.66691 on 1 procs for 712 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6403748625 -20.6404585071 -20.6404585071 Force two-norm initial, final = 0.0528983 7.20213e-07 Force max component initial, final = 0.050559 2.66634e-07 Final line search alpha, max atom move = 0.5 1.33317e-07 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3234 | 1.3234 | 1.3234 | 0.0 | 79.39 Neigh | 0.0086131 | 0.0086131 | 0.0086131 | 0.0 | 0.52 Comm | 0.072839 | 0.072839 | 0.072839 | 0.0 | 4.37 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.02 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.06 Other | | 0.2608 | | | 15.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54257 ave 54257 max 54257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54257 Ave neighs/atom = 467.733 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 : 465119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465119 -20.639084 -20.639084 5.7831751 -2.1358488 1.6847547 17.800619 -20.639084 0 465200 -20.639103 -20.639103 0.056273236 -0.06698889 0.11680381 0.11900479 -20.639103 0 465300 -20.639103 -20.639103 0.016458794 0.013798259 0.0098312801 0.025746843 -20.639103 0 465400 -20.639103 -20.639103 0.00035992911 0.00018595717 0.00057102034 0.0003228098 -20.639103 0 465500 -20.639103 -20.639103 0.00015958331 -1.6633605e-05 5.7135966e-06 0.00048966994 -20.639103 0 465600 -20.639103 -20.639103 -9.965372e-05 -0.00012237834 -0.00011930341 -5.7279414e-05 -20.639103 0 465685 -20.639103 -20.639103 -1.2091262e-05 1.2946705e-05 9.4673481e-06 -5.8687838e-05 -20.639103 0 Loop time of 1.22935 on 1 procs for 566 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6390839277 -20.6391028455 -20.6391028455 Force two-norm initial, final = 0.0238563 8.75906e-08 Force max component initial, final = 0.0227269 7.49296e-08 Final line search alpha, max atom move = 1 7.49296e-08 Iterations, force evaluations = 566 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0553 | 1.0553 | 1.0553 | 0.0 | 85.84 Neigh | 0.0055971 | 0.0055971 | 0.0055971 | 0.0 | 0.46 Comm | 0.043478 | 0.043478 | 0.043478 | 0.0 | 3.54 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.07 Other | | 0.124 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54291 ave 54291 max 54291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54291 Ave neighs/atom = 468.026 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 : 465685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465685 -20.639364 -20.639364 -0.72864852 1.0125382 -0.12058678 -3.0778969 -20.639364 0 465700 -20.639366 -20.639366 -0.093777186 0.27748035 -0.12727788 -0.43153403 -20.639366 0 465800 -20.639366 -20.639366 0.11226194 0.31210413 0.062538223 -0.03785653 -20.639366 0 465900 -20.639366 -20.639366 0.043459536 0.043619488 0.018759252 0.067999869 -20.639366 0 466000 -20.639366 -20.639366 0.0037672929 0.0045757818 0.00012991714 0.0065961797 -20.639366 0 466100 -20.639366 -20.639366 -0.0019824365 -0.0017774038 -0.0020733341 -0.0020965717 -20.639366 0 466200 -20.639366 -20.639366 -3.3176342e-05 1.119363e-05 3.0054482e-05 -0.00014077714 -20.639366 0 466300 -20.639366 -20.639366 -9.8316505e-07 -3.3871004e-06 1.4007694e-07 2.9752829e-07 -20.639366 0 466391 -20.639366 -20.639366 -7.1534395e-09 -1.0819271e-07 -4.0142804e-08 1.268752e-07 -20.639366 0 Loop time of 1.25165 on 1 procs for 706 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6393635882 -20.6393659739 -20.6393659739 Force two-norm initial, final = 0.00470407 4.89661e-09 Force max component initial, final = 0.00392993 9.44881e-10 Final line search alpha, max atom move = 0.5 4.72441e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.051 | 1.051 | 1.051 | 0.0 | 83.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057713 | 0.057713 | 0.057713 | 0.0 | 4.61 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.02 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.08 Other | | 0.1417 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54276 ave 54276 max 54276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54276 Ave neighs/atom = 467.897 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 : 466391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466391 -20.641214 -20.641214 -8.1118837 2.5218114 -2.3918029 -24.465659 -20.641214 0 466400 -20.641239 -20.641239 -3.6956638 0.47396184 5.0313882 -16.592341 -20.641239 0 466500 -20.641247 -20.641247 -0.012427122 0.95640495 0.60220469 -1.595891 -20.641247 0 466600 -20.641248 -20.641248 0.18910083 0.25203111 0.0032621918 0.31200918 -20.641248 0 466700 -20.641248 -20.641248 -0.058502416 -0.071063795 -0.13124519 0.026801736 -20.641248 0 466800 -20.641248 -20.641248 0.032450464 0.047167209 0.041597628 0.0085865561 -20.641248 0 466900 -20.641248 -20.641248 -0.058970912 -0.037927693 -0.029259581 -0.10972546 -20.641248 0 467000 -20.641248 -20.641248 -3.9751829e-05 -0.0010842121 -0.0013764593 0.0023414159 -20.641248 0 467081 -20.641248 -20.641248 0.0005500547 0.0013549686 0.0013152568 -0.0010200613 -20.641248 0 Loop time of 1.381 on 1 procs for 690 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6412143476 -20.6412479348 -20.6412479348 Force two-norm initial, final = 0.0326113 2.7711e-06 Force max component initial, final = 0.0312381 1.72988e-06 Final line search alpha, max atom move = 1 1.72988e-06 Iterations, force evaluations = 690 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1469 | 1.1469 | 1.1469 | 0.0 | 83.05 Neigh | 0.0093389 | 0.0093389 | 0.0093389 | 0.0 | 0.68 Comm | 0.055572 | 0.055572 | 0.055572 | 0.0 | 4.02 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.02 Modify | 0.0012476 | 0.0012476 | 0.0012476 | 0.0 | 0.09 Other | | 0.1676 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54290 ave 54290 max 54290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54290 Ave neighs/atom = 468.017 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 : 467081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467081 -20.644647 -20.644647 -13.936709 5.829642 -3.8776992 -43.76207 -20.644647 0 467100 -20.644741 -20.644741 -6.9993613 -9.13901 -8.0955204 -3.7635533 -20.644741 0 467200 -20.644756 -20.644756 -0.087239913 -0.38819753 -0.24308377 0.36956156 -20.644756 0 467300 -20.644756 -20.644756 -0.010501274 0.0091454096 -0.15554474 0.1148955 -20.644756 0 467400 -20.644756 -20.644756 -0.061380923 0.040099441 -0.13182336 -0.092418849 -20.644756 0 467500 -20.644756 -20.644756 0.00025995037 0.0013900026 -0.00037978146 -0.00023037004 -20.644756 0 467600 -20.644756 -20.644756 -3.6017321e-06 -2.4757458e-05 -6.0330853e-06 1.9985347e-05 -20.644756 0 467700 -20.644756 -20.644756 -8.7350944e-10 -1.205962e-08 7.9178722e-08 -6.9739631e-08 -20.644756 0 467787 -20.644756 -20.644756 4.3643578e-10 -3.9163843e-09 6.6673116e-09 -1.4416199e-09 -20.644756 0 Loop time of 1.50534 on 1 procs for 706 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6446470217 -20.6447564605 -20.6447564605 Force two-norm initial, final = 0.0584933 6.25163e-11 Force max component initial, final = 0.0558713 1.20793e-11 Final line search alpha, max atom move = 0.5 6.03967e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2528 | 1.2528 | 1.2528 | 0.0 | 83.22 Neigh | 0.011203 | 0.011203 | 0.011203 | 0.0 | 0.74 Comm | 0.066368 | 0.066368 | 0.066368 | 0.0 | 4.41 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.03 Modify | 0.0013289 | 0.0013289 | 0.0013289 | 0.0 | 0.09 Other | | 0.1733 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54307 ave 54307 max 54307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54307 Ave neighs/atom = 468.164 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 : 467787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467787 -20.649674 -20.649674 -20.481086 7.2932716 -5.6453063 -63.091223 -20.649674 0 467800 -20.649858 -20.649858 4.9692383 7.6934643 0.71999235 6.4942582 -20.649858 0 467900 -20.649899 -20.649899 1.5301863 1.5637884 -0.74138093 3.7681514 -20.649899 0 468000 -20.649902 -20.649902 -0.46749051 -0.73309696 -0.8676134 0.19823881 -20.649902 0 468100 -20.649902 -20.649902 -0.081772075 -0.30858304 0.023286935 0.039979882 -20.649902 0 468200 -20.649902 -20.649902 0.10475879 0.26360129 -0.001190547 0.051865614 -20.649902 0 468264 -20.649902 -20.649902 0.00018161885 -0.0011058863 0.00026374161 0.0013870013 -20.649902 0 Loop time of 0.815294 on 1 procs for 477 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6496740314 -20.649902244 -20.649902244 Force two-norm initial, final = 0.0841437 4.17303e-06 Force max component initial, final = 0.0805367 1.77053e-06 Final line search alpha, max atom move = 1 1.77053e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66754 | 0.66754 | 0.66754 | 0.0 | 81.88 Neigh | 0.020036 | 0.020036 | 0.020036 | 0.0 | 2.46 Comm | 0.035058 | 0.035058 | 0.035058 | 0.0 | 4.30 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.03 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.11 Other | | 0.09155 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54319 ave 54319 max 54319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54319 Ave neighs/atom = 468.267 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 : 468264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468264 -20.656295 -20.656295 -26.735623 8.7705563 -7.306473 -81.670952 -20.656295 0 468300 -20.65665 -20.65665 3.0621323 0.49485877 5.7287518 2.9627864 -20.65665 0 468400 -20.656681 -20.656681 0.17601913 -0.067279681 1.0060148 -0.41067774 -20.656681 0 468500 -20.656681 -20.656681 0.03694443 0.032512492 0.035207985 0.043112811 -20.656681 0 468600 -20.656681 -20.656681 0.00091245548 -0.00049868273 0.00033250466 0.0029035445 -20.656681 0 468700 -20.656681 -20.656681 0.00038742426 0.0023901903 0.00033730335 -0.0015652209 -20.656681 0 468800 -20.656681 -20.656681 -0.00051955884 -0.0005566018 -0.00071817062 -0.00028390408 -20.656681 0 468900 -20.656681 -20.656681 1.7410696e-05 3.9334881e-06 1.8249473e-05 3.0049127e-05 -20.656681 0 469000 -20.656681 -20.656681 5.887191e-07 6.7636732e-06 -5.3745824e-06 3.7706656e-07 -20.656681 0 469100 -20.656681 -20.656681 7.1761975e-08 -1.2809609e-07 4.0567302e-08 3.0281472e-07 -20.656681 0 469200 -20.656681 -20.656681 -5.0990946e-09 -8.8027549e-09 -2.2506034e-09 -4.2439255e-09 -20.656681 0 469205 -20.656681 -20.656681 2.7047192e-09 2.141031e-09 6.0150919e-09 -4.1965361e-11 -20.656681 0 Loop time of 2.30799 on 1 procs for 941 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6562948634 -20.6566814871 -20.6566814871 Force two-norm initial, final = 0.1088 8.17454e-12 Force max component initial, final = 0.104231 7.67471e-12 Final line search alpha, max atom move = 1 7.67471e-12 Iterations, force evaluations = 941 1879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8624 | 1.8624 | 1.8624 | 0.0 | 80.69 Neigh | 0.05071 | 0.05071 | 0.05071 | 0.0 | 2.20 Comm | 0.086921 | 0.086921 | 0.086921 | 0.0 | 3.77 Output | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.02 Modify | 0.0017693 | 0.0017693 | 0.0017693 | 0.0 | 0.08 Other | | 0.3057 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54351 ave 54351 max 54351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54351 Ave neighs/atom = 468.543 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 : 469205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469205 -20.664477 -20.664477 -31.884006 10.648929 -8.8635919 -97.437353 -20.664477 0 469300 -20.665041 -20.665041 0.38752033 -1.0008391 0.99506493 1.1683352 -20.665041 0 469400 -20.665045 -20.665045 -0.23796416 -0.39006833 -0.097032844 -0.22679131 -20.665045 0 469500 -20.665045 -20.665045 -0.22196703 0.15936544 -0.12491598 -0.70035057 -20.665045 0 469600 -20.665045 -20.665045 -0.0012731543 -0.0022930464 -0.0033821338 0.0018557173 -20.665045 0 469700 -20.665045 -20.665045 0.0023570478 0.0029010359 -0.0014700066 0.005640114 -20.665045 0 469736 -20.665045 -20.665045 -0.00027526277 -3.4135692e-05 -0.00081027597 1.8623358e-05 -20.665045 0 Loop time of 0.958835 on 1 procs for 531 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6644774318 -20.6650447206 -20.6650447206 Force two-norm initial, final = 0.129924 1.0832e-06 Force max component initial, final = 0.124318 1.0335e-06 Final line search alpha, max atom move = 1 1.0335e-06 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78797 | 0.78797 | 0.78797 | 0.0 | 82.18 Neigh | 0.02635 | 0.02635 | 0.02635 | 0.0 | 2.75 Comm | 0.041728 | 0.041728 | 0.041728 | 0.0 | 4.35 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.11 Other | | 0.1015 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54385 ave 54385 max 54385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54385 Ave neighs/atom = 468.836 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 : 469736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469736 -20.674073 -20.674073 -36.986982 11.723254 -10.71425 -111.96995 -20.674073 0 469800 -20.674811 -20.674811 1.7915953 4.7467036 0.20321799 0.42486437 -20.674811 0 469900 -20.674822 -20.674822 -1.3250988 -1.2239284 -0.35522991 -2.396138 -20.674822 0 470000 -20.674826 -20.674826 0.49040058 0.64472852 -0.6495195 1.4759927 -20.674826 0 470100 -20.674828 -20.674828 1.4471419 1.6450247 1.3593345 1.3370666 -20.674828 0 470200 -20.674828 -20.674828 0.015102299 -0.0046904145 -0.26190292 0.31190023 -20.674828 0 470300 -20.674828 -20.674828 -0.0088834978 -0.013475092 -0.0075759849 -0.0055994163 -20.674828 0 470393 -20.674828 -20.674828 1.7365132e-05 0.00019087598 0.00025997335 -0.00039875393 -20.674828 0 Loop time of 1.32132 on 1 procs for 657 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6740726677 -20.674828418 -20.674828418 Force two-norm initial, final = 0.149255 1.80458e-06 Force max component initial, final = 0.142811 5.08603e-07 Final line search alpha, max atom move = 1 5.08603e-07 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0808 | 1.0808 | 1.0808 | 0.0 | 81.80 Neigh | 0.02849 | 0.02849 | 0.02849 | 0.0 | 2.16 Comm | 0.045823 | 0.045823 | 0.045823 | 0.0 | 3.47 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.02 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.08 Other | | 0.1648 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54421 ave 54421 max 54421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54421 Ave neighs/atom = 469.147 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 : 470393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470393 -20.684774 -20.684774 -39.881706 12.298904 -11.582887 -120.36113 -20.684774 0 470400 -20.685385 -20.685385 -3.3827457 -13.171599 0.82114539 2.2022163 -20.685385 0 470500 -20.685671 -20.685671 -5.1902115 -6.8626043 -5.4749433 -3.2330869 -20.685671 0 470600 -20.685674 -20.685674 -0.065500588 -0.055467268 -0.024526379 -0.11650812 -20.685674 0 470700 -20.685674 -20.685674 -0.1439095 -0.12335565 -0.11052102 -0.19785184 -20.685674 0 470800 -20.685674 -20.685674 0.00038337341 0.0017218196 0.00085523041 -0.0014269298 -20.685674 0 470900 -20.685674 -20.685674 -0.001395463 0.00017654771 0.0003095611 -0.0046724978 -20.685674 0 471000 -20.685674 -20.685674 5.370094e-05 1.8868831e-05 9.8340207e-05 4.389378e-05 -20.685674 0 471014 -20.685674 -20.685674 3.4867889e-05 7.7752696e-05 2.7970444e-06 2.4053926e-05 -20.685674 0 Loop time of 1.2371 on 1 procs for 621 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6847741296 -20.6856740253 -20.6856740253 Force two-norm initial, final = 0.160522 1.07185e-07 Force max component initial, final = 0.153455 9.90801e-08 Final line search alpha, max atom move = 1 9.90801e-08 Iterations, force evaluations = 621 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0187 | 1.0187 | 1.0187 | 0.0 | 82.34 Neigh | 0.040072 | 0.040072 | 0.040072 | 0.0 | 3.24 Comm | 0.046903 | 0.046903 | 0.046903 | 0.0 | 3.79 Output | 0.012853 | 0.012853 | 0.012853 | 0.0 | 1.04 Modify | 0.0011458 | 0.0011458 | 0.0011458 | 0.0 | 0.09 Other | | 0.1175 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54433 ave 54433 max 54433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54433 Ave neighs/atom = 469.25 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 : 471014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471014 -20.695957 -20.695957 -40.878857 12.149057 -12.407536 -122.37809 -20.695957 0 471100 -20.696893 -20.696893 0.91315583 1.1314781 0.58107604 1.0269134 -20.696893 0 471200 -20.696899 -20.696899 0.3624117 0.31008782 0.27120303 0.50594424 -20.696899 0 471300 -20.696899 -20.696899 0.16699239 0.38204755 0.69605036 -0.57712073 -20.696899 0 471400 -20.696899 -20.696899 0.008007096 -0.1470468 -0.27132471 0.4423928 -20.696899 0 471500 -20.696899 -20.696899 -0.00025653897 0.0057842259 0.0093564822 -0.015910325 -20.696899 0 471600 -20.696899 -20.696899 -8.5212598e-05 -0.00018918904 -0.00018705763 0.00012060888 -20.696899 0 471630 -20.696899 -20.696899 2.8765171e-05 0.00011125312 6.9180605e-05 -9.4138212e-05 -20.696899 0 Loop time of 1.56738 on 1 procs for 616 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.695956822 -20.6968992605 -20.6968992605 Force two-norm initial, final = 0.163276 2.8735e-07 Force max component initial, final = 0.155963 1.41708e-07 Final line search alpha, max atom move = 1 1.41708e-07 Iterations, force evaluations = 616 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2787 | 1.2787 | 1.2787 | 0.0 | 81.58 Neigh | 0.12741 | 0.12741 | 0.12741 | 0.0 | 8.13 Comm | 0.046217 | 0.046217 | 0.046217 | 0.0 | 2.95 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.02 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.07 Other | | 0.1137 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54441 ave 54441 max 54441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54441 Ave neighs/atom = 469.319 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 : 471630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471630 -20.706544 -20.706544 -38.146979 11.212603 -12.743831 -112.90971 -20.706544 0 471700 -20.70733 -20.70733 -1.0999027 -5.6080037 0.4794633 1.8288321 -20.70733 0 471800 -20.707352 -20.707352 0.074465158 -0.21177008 -0.15273956 0.58790511 -20.707352 0 471900 -20.707352 -20.707352 0.0026615481 0.011607418 0.017067007 -0.020689781 -20.707352 0 472000 -20.707352 -20.707352 -0.0081909628 0.00069895158 0.016766749 -0.042038588 -20.707352 0 472100 -20.707352 -20.707352 -0.00011199546 -0.00021692697 -0.00067561529 0.00055655587 -20.707352 0 472200 -20.707352 -20.707352 -1.197199e-06 7.1382368e-05 -6.5176258e-05 -9.7977067e-06 -20.707352 0 472300 -20.707352 -20.707352 2.4670801e-07 5.2039422e-08 5.7623239e-07 1.1185223e-07 -20.707352 0 472400 -20.707352 -20.707352 -9.3372936e-08 -2.9350162e-07 2.9051641e-07 -2.771336e-07 -20.707352 0 472451 -20.707352 -20.707352 -1.1180445e-08 -1.4079274e-08 -8.5642212e-09 -1.0897839e-08 -20.707352 0 Loop time of 1.84885 on 1 procs for 821 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7065435526 -20.707352472 -20.707352472 Force two-norm initial, final = 0.150862 3.77131e-11 Force max component initial, final = 0.143837 1.79266e-11 Final line search alpha, max atom move = 1 1.79266e-11 Iterations, force evaluations = 821 1641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5134 | 1.5134 | 1.5134 | 0.0 | 81.86 Neigh | 0.042371 | 0.042371 | 0.042371 | 0.0 | 2.29 Comm | 0.072455 | 0.072455 | 0.072455 | 0.0 | 3.92 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.02 Modify | 0.0013702 | 0.0013702 | 0.0013702 | 0.0 | 0.07 Other | | 0.2189 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54461 ave 54461 max 54461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54461 Ave neighs/atom = 469.491 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 : 472451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472451 -20.714917 -20.714917 -29.5215 9.0738564 -10.823619 -86.814736 -20.714917 0 472500 -20.715382 -20.715382 -1.9061124 1.0023992 -3.3051369 -3.4155995 -20.715382 0 472600 -20.715403 -20.715403 -0.22528364 -1.3708266 0.99398621 -0.29901052 -20.715403 0 472700 -20.715403 -20.715403 0.015566129 0.020851469 0.046635474 -0.020788555 -20.715403 0 472800 -20.715403 -20.715403 0.0081473429 -0.023220841 0.032988062 0.014674807 -20.715403 0 472900 -20.715403 -20.715403 0.00080350123 -0.00042271436 0.0025721541 0.00026106393 -20.715403 0 473000 -20.715403 -20.715403 0.00011675847 0.00026928257 -4.75752e-06 8.5750368e-05 -20.715403 0 473100 -20.715403 -20.715403 4.1445578e-05 -7.3815352e-05 5.957358e-05 0.0001385785 -20.715403 0 473200 -20.715403 -20.715403 -8.4540882e-05 -4.508275e-05 -1.8039777e-05 -0.00019050012 -20.715403 0 473300 -20.715403 -20.715403 5.4664149e-08 -3.2678179e-07 3.674658e-07 1.2330844e-07 -20.715403 0 473353 -20.715403 -20.715403 5.7366593e-08 1.7973183e-08 1.1365118e-07 4.0475415e-08 -20.715403 0 Loop time of 1.7674 on 1 procs for 902 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7149168044 -20.7154031791 -20.7154031791 Force two-norm initial, final = 0.116324 1.98533e-10 Force max component initial, final = 0.110554 1.447e-10 Final line search alpha, max atom move = 1 1.447e-10 Iterations, force evaluations = 902 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4561 | 1.4561 | 1.4561 | 0.0 | 82.39 Neigh | 0.038566 | 0.038566 | 0.038566 | 0.0 | 2.18 Comm | 0.078618 | 0.078618 | 0.078618 | 0.0 | 4.45 Output | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.03 Modify | 0.0015874 | 0.0015874 | 0.0015874 | 0.0 | 0.09 Other | | 0.192 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54509 ave 54509 max 54509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54509 Ave neighs/atom = 469.905 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 : 473353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473353 -20.719174 -20.719174 -14.310509 6.7210792 -6.9990501 -42.653557 -20.719174 0 473400 -20.719295 -20.719295 -1.5699642 -6.7831606 3.2050708 -1.1318029 -20.719295 0 473500 -20.719301 -20.719301 0.12772003 -0.29072678 1.0235223 -0.34963538 -20.719301 0 473600 -20.719302 -20.719302 -0.014545555 0.27409831 -0.58014148 0.26240651 -20.719302 0 473700 -20.719302 -20.719302 0.0032006058 -0.23245997 0.48968167 -0.24761989 -20.719302 0 473800 -20.719302 -20.719302 -0.0024043681 -0.0087352864 -0.0071596122 0.0086817943 -20.719302 0 473900 -20.719302 -20.719302 -0.00064081815 -0.00051270424 -0.00051446414 -0.00089528608 -20.719302 0 473992 -20.719302 -20.719302 -6.7424645e-06 1.1064909e-05 -1.0796701e-06 -3.0212633e-05 -20.719302 0 Loop time of 1.25428 on 1 procs for 639 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 = -20.7191738132 -20.7193022255 -20.7193022255 Force two-norm initial, final = 0.0580649 1.06337e-07 Force max component initial, final = 0.0543022 3.84651e-08 Final line search alpha, max atom move = 1 3.84651e-08 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0237 | 1.0237 | 1.0237 | 0.0 | 81.62 Neigh | 0.026638 | 0.026638 | 0.026638 | 0.0 | 2.12 Comm | 0.056445 | 0.056445 | 0.056445 | 0.0 | 4.50 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.02 Modify | 0.0013752 | 0.0013752 | 0.0013752 | 0.0 | 0.11 Other | | 0.1458 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54501 ave 54501 max 54501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54501 Ave neighs/atom = 469.836 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 : 473992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473992 -20.717928 -20.717928 5.4591048 3.0311976 -1.8025224 15.148639 -20.717928 0 474000 -20.717949 -20.717949 -2.9109269 -6.0618601 -0.055102441 -2.6158181 -20.717949 0 474100 -20.717958 -20.717958 0.1559327 0.23323305 0.40684911 -0.17228406 -20.717958 0 474200 -20.717959 -20.717959 -0.24165944 -0.052111815 -0.29469851 -0.378168 -20.717959 0 474300 -20.717959 -20.717959 -0.16892305 -0.12929402 -0.13324129 -0.24423384 -20.717959 0 474400 -20.717959 -20.717959 0.11777918 0.060420441 0.18818006 0.10473702 -20.717959 0 474500 -20.717959 -20.717959 0.010379178 0.012798218 0.0050048273 0.01333449 -20.717959 0 474600 -20.717959 -20.717959 3.2561201e-05 -4.4663593e-05 0.00017650858 -3.4161382e-05 -20.717959 0 474700 -20.717959 -20.717959 -2.0049239e-06 -2.457408e-06 -1.9780615e-06 -1.5793022e-06 -20.717959 0 474788 -20.717959 -20.717959 -1.4805184e-07 -9.1533019e-07 1.1021262e-07 3.6096206e-07 -20.717959 0 Loop time of 1.6473 on 1 procs for 796 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.717928426 -20.7179593749 -20.7179593749 Force two-norm initial, final = 0.0214952 1.33312e-09 Force max component initial, final = 0.0192833 1.16521e-09 Final line search alpha, max atom move = 1 1.16521e-09 Iterations, force evaluations = 796 1591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3631 | 1.3631 | 1.3631 | 0.0 | 82.75 Neigh | 0.0084608 | 0.0084608 | 0.0084608 | 0.0 | 0.51 Comm | 0.063493 | 0.063493 | 0.063493 | 0.0 | 3.85 Output | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.03 Modify | 0.0014918 | 0.0014918 | 0.0014918 | 0.0 | 0.09 Other | | 0.2103 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54529 ave 54529 max 54529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54529 Ave neighs/atom = 470.078 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 : 474788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474788 -20.711288 -20.711288 25.50199 -1.8223318 3.7397199 74.588582 -20.711288 0 474800 -20.71155 -20.71155 2.334451 1.8219175 2.7149006 2.4665349 -20.71155 0 474900 -20.711612 -20.711612 0.75757894 1.1301065 0.25567061 0.8869597 -20.711612 0 475000 -20.711614 -20.711614 -1.076123 -1.1218686 -0.82678523 -1.2797152 -20.711614 0 475100 -20.711614 -20.711614 0.21615151 0.14471703 0.27177188 0.23196563 -20.711614 0 475200 -20.711615 -20.711615 -0.035797062 -0.035960881 -0.022623314 -0.048806992 -20.711615 0 475300 -20.711615 -20.711615 -0.016902254 -0.016983425 -0.016515234 -0.017208102 -20.711615 0 475400 -20.711615 -20.711615 -0.0022202666 -0.0055944093 -0.0048317006 0.0037653102 -20.711615 0 475494 -20.711615 -20.711615 -7.3107652e-07 -1.2685192e-05 1.5116783e-05 -4.62482e-06 -20.711615 0 Loop time of 1.34132 on 1 procs for 706 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7112883064 -20.7116149436 -20.7116149436 Force two-norm initial, final = 0.0990607 2.83977e-07 Force max component initial, final = 0.094951 6.71851e-08 Final line search alpha, max atom move = 0.5 3.35925e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1243 | 1.1243 | 1.1243 | 0.0 | 83.82 Neigh | 0.024261 | 0.024261 | 0.024261 | 0.0 | 1.81 Comm | 0.046657 | 0.046657 | 0.046657 | 0.0 | 3.48 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.02 Modify | 0.0011449 | 0.0011449 | 0.0011449 | 0.0 | 0.09 Other | | 0.1447 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54509 ave 54509 max 54509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54509 Ave neighs/atom = 469.905 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 : 475494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475494 -20.700888 -20.700888 41.630553 -5.3653436 8.1775757 122.07943 -20.700888 0 475500 -20.701422 -20.701422 -10.792221 -14.046528 -2.9004157 -15.42972 -20.701422 0 475600 -20.701685 -20.701685 0.55625347 0.78143904 0.64333387 0.24398751 -20.701685 0 475700 -20.701687 -20.701687 0.60294563 0.92165525 0.18319073 0.70399091 -20.701687 0 475800 -20.701687 -20.701687 0.25356258 0.082648005 0.48459369 0.19344605 -20.701687 0 475900 -20.701688 -20.701688 0.055406874 -0.040199789 0.039108022 0.16731239 -20.701688 0 476000 -20.701688 -20.701688 0.08475568 0.089173567 0.15840318 0.0066902926 -20.701688 0 476100 -20.701688 -20.701688 -0.0033091403 -0.0023261195 0.0044836815 -0.012084983 -20.701688 0 476200 -20.701688 -20.701688 0.00026194044 0.0002751222 0.00027705479 0.00023364435 -20.701688 0 476211 -20.701688 -20.701688 -4.2852839e-07 1.4896366e-05 1.5582553e-05 -3.1764504e-05 -20.701688 0 Loop time of 1.23359 on 1 procs for 717 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7008881426 -20.7016884969 -20.7016884969 Force two-norm initial, final = 0.162079 1.12684e-07 Force max component initial, final = 0.155439 4.04418e-08 Final line search alpha, max atom move = 0.5 2.02209e-08 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0047 | 1.0047 | 1.0047 | 0.0 | 81.45 Neigh | 0.052165 | 0.052165 | 0.052165 | 0.0 | 4.23 Comm | 0.04548 | 0.04548 | 0.04548 | 0.0 | 3.69 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.03 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.08 Other | | 0.1299 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54503 ave 54503 max 54503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54503 Ave neighs/atom = 469.853 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 : 476211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476211 -20.68883 -20.68883 50.023335 -9.78369 10.602519 149.25118 -20.68883 0 476300 -20.689955 -20.689955 1.7425848 7.7797756 -3.3087871 0.75676602 -20.689955 0 476400 -20.689971 -20.689971 0.21341296 0.2042375 0.42877568 0.0072256869 -20.689971 0 476500 -20.689971 -20.689971 -0.074897331 -0.013359505 -0.071817676 -0.13951481 -20.689971 0 476600 -20.689971 -20.689971 0.0084407857 0.0094329241 0.013967845 0.0019215877 -20.689971 0 476700 -20.689971 -20.689971 -0.0038489912 -0.0065416197 -0.013676455 0.0086711011 -20.689971 0 476800 -20.689971 -20.689971 -0.00031405462 0.0017506714 0.0068852807 -0.009578116 -20.689971 0 476900 -20.689971 -20.689971 0.0026921558 0.001102547 -0.0027162798 0.0096902002 -20.689971 0 477000 -20.689971 -20.689971 -0.00032444477 0.00036480245 0.00030801073 -0.0016461475 -20.689971 0 477100 -20.689971 -20.689971 0.00079621172 0.0012676157 0.001122191 -1.1715195e-06 -20.689971 0 477200 -20.689971 -20.689971 0.00015470539 4.199117e-05 3.1691331e-05 0.00039043367 -20.689971 0 477202 -20.689971 -20.689971 -0.00055626244 -0.00033703861 -8.4214163e-05 -0.0012475346 -20.689971 0 Loop time of 1.75841 on 1 procs for 991 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6888295626 -20.6899707855 -20.6899707855 Force two-norm initial, final = 0.198273 1.67244e-06 Force max component initial, final = 0.190101 1.58887e-06 Final line search alpha, max atom move = 1 1.58887e-06 Iterations, force evaluations = 991 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4754 | 1.4754 | 1.4754 | 0.0 | 83.90 Neigh | 0.045366 | 0.045366 | 0.045366 | 0.0 | 2.58 Comm | 0.071683 | 0.071683 | 0.071683 | 0.0 | 4.08 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.02 Modify | 0.0014169 | 0.0014169 | 0.0014169 | 0.0 | 0.08 Other | | 0.1642 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54509 ave 54509 max 54509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54509 Ave neighs/atom = 469.905 Neighbor list builds = 43 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 : 477202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477202 -20.67672 -20.67672 52.22257 -11.79403 11.61691 156.84483 -20.67672 0 477300 -20.677941 -20.677941 -1.5856636 -4.3861709 0.81236885 -1.1831888 -20.677941 0 477400 -20.677954 -20.677954 -0.32935473 -0.032761917 -0.16710115 -0.78820113 -20.677954 0 477500 -20.677954 -20.677954 -0.014196618 0.045337337 0.081945557 -0.16987275 -20.677954 0 477600 -20.677954 -20.677954 0.072460154 0.099366569 0.054314337 0.063699557 -20.677954 0 477700 -20.677954 -20.677954 -0.0063000659 0.021848545 -0.015307771 -0.025440971 -20.677954 0 477800 -20.677954 -20.677954 -0.0025687846 -0.001035406 -0.010872039 0.0042010916 -20.677954 0 477900 -20.677954 -20.677954 0.0030322157 0.005055783 0.0032571486 0.00078371539 -20.677954 0 477905 -20.677954 -20.677954 -0.0030292983 -0.0049260076 -0.0020734403 -0.002088447 -20.677954 0 Loop time of 1.27309 on 1 procs for 703 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.676720272 -20.6779543436 -20.6779543436 Force two-norm initial, final = 0.208454 7.48798e-06 Force max component initial, final = 0.199856 6.28044e-06 Final line search alpha, max atom move = 1 6.28044e-06 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0238 | 1.0238 | 1.0238 | 0.0 | 80.42 Neigh | 0.071254 | 0.071254 | 0.071254 | 0.0 | 5.60 Comm | 0.051748 | 0.051748 | 0.051748 | 0.0 | 4.06 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.08 Other | | 0.125 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54450 ave 54450 max 54450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54450 Ave neighs/atom = 469.397 Neighbor list builds = 47 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477905 -20.671872 -20.671872 24.344367 5.5336707 -5.7899766 73.289406 -20.671872 0 478000 -20.672153 -20.672153 -0.13842765 -0.034029094 0.16902832 -0.55028217 -20.672153 0 478100 -20.672154 -20.672154 0.51923932 0.29654326 0.90630874 0.35486597 -20.672154 0 478200 -20.672154 -20.672154 0.041527942 0.061557458 -0.018286944 0.081313312 -20.672154 0 478300 -20.672154 -20.672154 -0.035451891 -0.023270446 -0.014121164 -0.068964062 -20.672154 0 478347 -20.672154 -20.672154 -0.0037425907 -0.011586548 -0.0043933825 0.0047521586 -20.672154 0 Loop time of 0.689465 on 1 procs for 442 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 = -20.671871865 -20.6721544378 -20.6721544378 Force two-norm initial, final = 0.0974124 1.70072e-05 Force max component initial, final = 0.0934293 1.47737e-05 Final line search alpha, max atom move = 1 1.47737e-05 Iterations, force evaluations = 442 883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56496 | 0.56496 | 0.56496 | 0.0 | 81.94 Neigh | 0.022834 | 0.022834 | 0.022834 | 0.0 | 3.31 Comm | 0.02711 | 0.02711 | 0.02711 | 0.0 | 3.93 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.08 Other | | 0.07386 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54414 ave 54414 max 54414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54414 Ave neighs/atom = 469.086 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478347 -20.65951 -20.65951 50.570067 -11.478371 8.6054991 154.58307 -20.65951 0 478400 -20.660623 -20.660623 1.4344106 -23.406829 4.8723556 22.837705 -20.660623 0 478500 -20.660681 -20.660681 -0.2144308 -0.40240356 -0.34912671 0.10823786 -20.660681 0 478600 -20.660682 -20.660682 0.022793136 0.047831555 0.032045654 -0.011497802 -20.660682 0 478700 -20.660682 -20.660682 1.1589845e-05 0.001069694 -0.0011064769 7.1552504e-05 -20.660682 0 478800 -20.660682 -20.660682 -8.0380661e-05 -0.00014600958 2.5461478e-05 -0.00012059388 -20.660682 0 478900 -20.660682 -20.660682 -4.0115364e-09 5.3156149e-08 -1.500987e-09 -6.3689772e-08 -20.660682 0 478921 -20.660682 -20.660682 2.7674806e-08 -1.4033111e-07 2.3198211e-07 -8.626585e-09 -20.660682 0 Loop time of 1.15837 on 1 procs for 574 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6595104574 -20.6606818446 -20.6606818446 Force two-norm initial, final = 0.205097 3.48651e-10 Force max component initial, final = 0.197106 2.95913e-10 Final line search alpha, max atom move = 1 2.95913e-10 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95716 | 0.95716 | 0.95716 | 0.0 | 82.63 Neigh | 0.036341 | 0.036341 | 0.036341 | 0.0 | 3.14 Comm | 0.038916 | 0.038916 | 0.038916 | 0.0 | 3.36 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.02 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.08 Other | | 0.1248 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54315 ave 54315 max 54315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54315 Ave neighs/atom = 468.233 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 : 478921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478921 -20.649669 -20.649669 45.569422 -11.000866 8.56962 139.13951 -20.649669 0 479000 -20.650597 -20.650597 -0.43757931 -1.1603158 -0.93388754 0.78146547 -20.650597 0 479100 -20.650605 -20.650605 -0.14323056 0.24756621 -1.5076599 0.83040202 -20.650605 0 479200 -20.650606 -20.650606 -0.019382429 0.21895072 -0.033062761 -0.24403525 -20.650606 0 479300 -20.650606 -20.650606 0.0017071099 -0.012202634 0.031061787 -0.013737824 -20.650606 0 479400 -20.650606 -20.650606 -0.003071138 0.00088273013 0.015214339 -0.025310484 -20.650606 0 479434 -20.650606 -20.650606 1.1429991e-05 -0.00012573626 2.8759084e-05 0.00013126715 -20.650606 0 Loop time of 1.04943 on 1 procs for 513 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6496691181 -20.6506061433 -20.6506061433 Force two-norm initial, final = 0.184552 4.17371e-07 Force max component initial, final = 0.177494 1.67449e-07 Final line search alpha, max atom move = 0.5 8.37245e-08 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86706 | 0.86706 | 0.86706 | 0.0 | 82.62 Neigh | 0.035817 | 0.035817 | 0.035817 | 0.0 | 3.41 Comm | 0.037704 | 0.037704 | 0.037704 | 0.0 | 3.59 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.03 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.07 Other | | 0.1078 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54286 ave 54286 max 54286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54286 Ave neighs/atom = 467.983 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 : 479434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479434 -20.641436 -20.641436 37.612803 -10.71326 6.6951071 116.85656 -20.641436 0 479500 -20.642094 -20.642094 -5.4555048 -7.5064845 -1.0443173 -7.8157128 -20.642094 0 479600 -20.642112 -20.642112 0.59347489 0.79339713 0.77160045 0.21542709 -20.642112 0 479700 -20.642112 -20.642112 -0.22833388 -0.16671133 -0.27739704 -0.24089327 -20.642112 0 479800 -20.642113 -20.642113 -0.015054076 -0.09110032 0.061239981 -0.01530189 -20.642113 0 479900 -20.642113 -20.642113 -0.00061070324 -0.0015738654 -0.0033499914 0.0030917471 -20.642113 0 480000 -20.642113 -20.642113 -0.0011178447 0.00040705524 0.0054283686 -0.0091889578 -20.642113 0 480100 -20.642113 -20.642113 0.00030095234 -0.00078262086 -0.00039919081 0.0020846687 -20.642113 0 480200 -20.642113 -20.642113 -8.4835433e-05 -0.00022219295 -0.00047567 0.00044335665 -20.642113 0 480300 -20.642113 -20.642113 0.00033628851 0.00035219941 0.00032867179 0.00032799434 -20.642113 0 480323 -20.642113 -20.642113 3.2425858e-05 -0.00013769205 -3.7936654e-05 0.00027290628 -20.642113 0 Loop time of 2.39354 on 1 procs for 889 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6414363412 -20.642112543 -20.642112543 Force two-norm initial, final = 0.155186 4.82252e-07 Force max component initial, final = 0.149132 3.48278e-07 Final line search alpha, max atom move = 1 3.48278e-07 Iterations, force evaluations = 889 1777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.025 | 2.025 | 2.025 | 0.0 | 84.60 Neigh | 0.050701 | 0.050701 | 0.050701 | 0.0 | 2.12 Comm | 0.083775 | 0.083775 | 0.083775 | 0.0 | 3.50 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.01 Modify | 0.0014296 | 0.0014296 | 0.0014296 | 0.0 | 0.06 Other | | 0.2323 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54282 ave 54282 max 54282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54282 Ave neighs/atom = 467.948 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 : 480323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480323 -20.634806 -20.634806 30.206682 -9.3571326 5.3735564 94.603623 -20.634806 0 480400 -20.63525 -20.63525 -0.41997557 -0.25264375 -0.15238377 -0.8548992 -20.63525 0 480500 -20.635254 -20.635254 0.27470872 0.78285746 0.64077662 -0.59950792 -20.635254 0 480600 -20.635254 -20.635254 -0.14563517 -0.59761086 0.40386944 -0.2431641 -20.635254 0 480700 -20.635254 -20.635254 -0.13728747 -0.094901214 -0.41204549 0.095084278 -20.635254 0 480800 -20.635254 -20.635254 -0.0014276812 -0.0012264779 0.0027598432 -0.0058164089 -20.635254 0 480900 -20.635254 -20.635254 0.00067034061 0.00051393476 -0.0010241013 0.0025211883 -20.635254 0 481000 -20.635254 -20.635254 -0.0001346676 0.00044995405 2.8371626e-05 -0.00088232847 -20.635254 0 481029 -20.635254 -20.635254 -4.2245091e-07 1.5403831e-05 -1.3857945e-05 -2.8132387e-06 -20.635254 0 Loop time of 1.67128 on 1 procs for 706 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6348064424 -20.6352544412 -20.6352544412 Force two-norm initial, final = 0.125697 5.283e-07 Force max component initial, final = 0.120776 1.11202e-07 Final line search alpha, max atom move = 0.5 5.56009e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3457 | 1.3457 | 1.3457 | 0.0 | 80.52 Neigh | 0.052721 | 0.052721 | 0.052721 | 0.0 | 3.15 Comm | 0.084183 | 0.084183 | 0.084183 | 0.0 | 5.04 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.02 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.06 Other | | 0.1874 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54250 ave 54250 max 54250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54250 Ave neighs/atom = 467.672 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 : 481029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481029 -20.629759 -20.629759 22.827793 -7.6947915 3.9001393 72.278031 -20.629759 0 481100 -20.630021 -20.630021 0.25158787 -4.5556933 1.6232426 3.6872143 -20.630021 0 481200 -20.630024 -20.630024 0.16580667 0.35830001 -0.065235474 0.20435548 -20.630024 0 481300 -20.630024 -20.630024 0.1232035 0.025556411 0.071176961 0.27287714 -20.630024 0 481400 -20.630024 -20.630024 0.027362403 -0.012757949 0.023903173 0.070941987 -20.630024 0 481500 -20.630024 -20.630024 0.022780162 0.028684545 0.010476361 0.029179581 -20.630024 0 481600 -20.630024 -20.630024 0.0041270172 0.0032663783 0.0072263675 0.0018883057 -20.630024 0 481700 -20.630024 -20.630024 9.9723104e-05 0.00030709555 0.00018487592 -0.00019280216 -20.630024 0 481800 -20.630024 -20.630024 4.0308555e-07 5.2371243e-08 7.2682854e-07 4.3005686e-07 -20.630024 0 481900 -20.630024 -20.630024 1.3238244e-09 -1.5584363e-09 1.1820189e-08 -6.2902798e-09 -20.630024 0 481945 -20.630024 -20.630024 6.7018715e-09 2.0627074e-09 1.2300501e-08 5.7424063e-09 -20.630024 0 Loop time of 2.12669 on 1 procs for 916 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6297588732 -20.6300236394 -20.6300236394 Force two-norm initial, final = 0.0960703 1.76202e-11 Force max component initial, final = 0.0923017 1.57115e-11 Final line search alpha, max atom move = 1 1.57115e-11 Iterations, force evaluations = 916 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7067 | 1.7067 | 1.7067 | 0.0 | 80.25 Neigh | 0.027638 | 0.027638 | 0.027638 | 0.0 | 1.30 Comm | 0.091594 | 0.091594 | 0.091594 | 0.0 | 4.31 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.01 Modify | 0.0013211 | 0.0013211 | 0.0013211 | 0.0 | 0.06 Other | | 0.2991 | | | 14.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54241 ave 54241 max 54241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54241 Ave neighs/atom = 467.595 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 : 481945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481945 -20.626264 -20.626264 15.806688 -5.7205429 2.8846234 50.255983 -20.626264 0 482000 -20.626389 -20.626389 -0.27351284 -0.710089 -0.91007095 0.79962142 -20.626389 0 482100 -20.626393 -20.626393 0.36485586 0.07442396 0.80017459 0.21996905 -20.626393 0 482200 -20.626394 -20.626394 -0.035579343 -0.0089175984 -0.031964953 -0.065855478 -20.626394 0 482300 -20.626394 -20.626394 -0.0079461595 -0.029150658 -0.0011245325 0.0064367122 -20.626394 0 482400 -20.626394 -20.626394 -0.001917733 0.0096556381 -0.0021663632 -0.013242474 -20.626394 0 482500 -20.626394 -20.626394 -0.0054652209 -0.012558945 -0.0061611467 0.0023244293 -20.626394 0 482600 -20.626394 -20.626394 -0.0019283235 -0.0019331596 -0.0063962266 0.0025444155 -20.626394 0 482681 -20.626394 -20.626394 1.4599787e-06 6.008723e-06 3.7001581e-06 -5.328945e-06 -20.626394 0 Loop time of 1.53533 on 1 procs for 736 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6262637597 -20.6263935373 -20.6263935373 Force two-norm initial, final = 0.0668478 4.58415e-07 Force max component initial, final = 0.0641936 1.10753e-07 Final line search alpha, max atom move = 0.5 5.53763e-08 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2192 | 1.2192 | 1.2192 | 0.0 | 79.41 Neigh | 0.051945 | 0.051945 | 0.051945 | 0.0 | 3.38 Comm | 0.058284 | 0.058284 | 0.058284 | 0.0 | 3.80 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.02 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.07 Other | | 0.2046 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54253 ave 54253 max 54253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54253 Ave neighs/atom = 467.698 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 : 482681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482681 -20.624291 -20.624291 8.8672587 -3.0788096 1.5468193 28.133766 -20.624291 0 482700 -20.624329 -20.624329 -3.7991626 -11.234642 -0.34226177 0.17941567 -20.624329 0 482800 -20.624334 -20.624334 0.010844055 0.023632104 -0.016970516 0.025870576 -20.624334 0 482900 -20.624334 -20.624334 -0.00028506293 -0.00071552746 -0.00043941318 0.00029975185 -20.624334 0 483000 -20.624334 -20.624334 3.877268e-07 -2.0486219e-05 7.9450808e-06 1.3704318e-05 -20.624334 0 483100 -20.624334 -20.624334 -3.1801616e-06 6.550809e-06 -1.0042929e-05 -6.0483652e-06 -20.624334 0 483200 -20.624334 -20.624334 -2.4216068e-08 -5.7194299e-08 -7.6298815e-08 6.0844909e-08 -20.624334 0 483300 -20.624334 -20.624334 -4.7592596e-09 3.3692802e-08 1.8645234e-08 -6.6615814e-08 -20.624334 0 483400 -20.624334 -20.624334 6.0788937e-09 5.7536123e-09 5.9884998e-09 6.494569e-09 -20.624334 0 483401 -20.624334 -20.624334 -8.2474789e-11 -5.6162345e-09 3.3813762e-08 -2.8444951e-08 -20.624334 0 Loop time of 1.4067 on 1 procs for 720 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6242910396 -20.624334102 -20.624334102 Force two-norm initial, final = 0.0374506 5.70432e-11 Force max component initial, final = 0.035942 4.32021e-11 Final line search alpha, max atom move = 1 4.32021e-11 Iterations, force evaluations = 720 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1844 | 1.1844 | 1.1844 | 0.0 | 84.20 Neigh | 0.0081615 | 0.0081615 | 0.0081615 | 0.0 | 0.58 Comm | 0.0511 | 0.0511 | 0.0511 | 0.0 | 3.63 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.02 Modify | 0.0011852 | 0.0011852 | 0.0011852 | 0.0 | 0.08 Other | | 0.1616 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54250 ave 54250 max 54250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54250 Ave neighs/atom = 467.672 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 : 483401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483401 -20.623822 -20.623822 2.6637229 -0.043715966 0.66900194 7.3658827 -20.623822 0 483500 -20.623826 -20.623826 0.061894582 -0.095991803 0.32897369 -0.047298142 -20.623826 0 483600 -20.623826 -20.623826 0.044770077 0.013877639 0.086018357 0.034414234 -20.623826 0 483700 -20.623827 -20.623827 0.0027719997 -0.0088541491 0.0032403011 0.013929847 -20.623827 0 483794 -20.623827 -20.623827 -0.001383513 -0.0027358309 -0.0019200242 0.00050531607 -20.623827 0 Loop time of 0.703075 on 1 procs for 393 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 = -20.6238218793 -20.6238265005 -20.6238265005 Force two-norm initial, final = 0.00993235 5.58706e-06 Force max component initial, final = 0.0094111 3.49556e-06 Final line search alpha, max atom move = 1 3.49556e-06 Iterations, force evaluations = 393 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58654 | 0.58654 | 0.58654 | 0.0 | 83.43 Neigh | 0.005693 | 0.005693 | 0.005693 | 0.0 | 0.81 Comm | 0.030299 | 0.030299 | 0.030299 | 0.0 | 4.31 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.12 Other | | 0.07956 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54235 ave 54235 max 54235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54235 Ave neighs/atom = 467.543 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 : 483794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483794 -20.624854 -20.624854 -4.475739 1.3263538 -0.824724 -13.928847 -20.624854 0 483800 -20.624862 -20.624862 -0.27424344 -0.016468897 -1.0336493 0.22738791 -20.624862 0 483900 -20.624866 -20.624866 0.40342003 0.22109369 0.56744556 0.42172085 -20.624866 0 484000 -20.624866 -20.624866 0.41750746 0.55695996 0.17652137 0.51904106 -20.624866 0 484100 -20.624866 -20.624866 0.019297133 0.02223198 0.026695441 0.0089639786 -20.624866 0 484200 -20.624866 -20.624866 0.00082078946 0.00087856225 0.0002586605 0.0013251456 -20.624866 0 484300 -20.624866 -20.624866 0.0003140489 0.0004883248 0.00032672473 0.00012709717 -20.624866 0 484400 -20.624866 -20.624866 -5.0671745e-05 0.00019818201 -0.00022791088 -0.00012228637 -20.624866 0 484500 -20.624866 -20.624866 3.8487759e-06 3.9748159e-06 3.5844797e-06 3.9870323e-06 -20.624866 0 484578 -20.624866 -20.624866 2.4312028e-06 2.9242264e-06 2.1312012e-06 2.2381807e-06 -20.624866 0 Loop time of 1.59951 on 1 procs for 784 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6248538433 -20.6248657157 -20.6248657157 Force two-norm initial, final = 0.0185644 5.7248e-09 Force max component initial, final = 0.0177968 3.73608e-09 Final line search alpha, max atom move = 1 3.73608e-09 Iterations, force evaluations = 784 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3531 | 1.3531 | 1.3531 | 0.0 | 84.60 Neigh | 0.0027339 | 0.0027339 | 0.0027339 | 0.0 | 0.17 Comm | 0.06615 | 0.06615 | 0.06615 | 0.0 | 4.14 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.02 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.08 Other | | 0.1759 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54270 ave 54270 max 54270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54270 Ave neighs/atom = 467.845 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 : 484578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484578 -20.627394 -20.627394 -10.404121 4.1743199 -1.7191381 -33.667545 -20.627394 0 484600 -20.627452 -20.627452 7.0354853 0.25789666 6.4249593 14.4236 -20.627452 0 484700 -20.627458 -20.627458 0.075053875 0.099758755 0.054458299 0.070944572 -20.627458 0 484800 -20.627458 -20.627458 0.036100519 0.025435139 0.040397107 0.04246931 -20.627458 0 484900 -20.627458 -20.627458 0.0080067334 0.012534071 0.0043051858 0.0071809429 -20.627458 0 485000 -20.627458 -20.627458 -0.004809205 0.0026032061 -0.019588447 0.0025576258 -20.627458 0 485099 -20.627458 -20.627458 0.008847981 0.0085227654 0.0091114723 0.0089097054 -20.627458 0 Loop time of 0.964102 on 1 procs for 521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6273943479 -20.6274583754 -20.6274583754 Force two-norm initial, final = 0.0448479 1.9803e-05 Force max component initial, final = 0.0430148 1.16399e-05 Final line search alpha, max atom move = 1 1.16399e-05 Iterations, force evaluations = 521 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79146 | 0.79146 | 0.79146 | 0.0 | 82.09 Neigh | 0.016422 | 0.016422 | 0.016422 | 0.0 | 1.70 Comm | 0.041818 | 0.041818 | 0.041818 | 0.0 | 4.34 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.03 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.10 Other | | 0.1131 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54215 ave 54215 max 54215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54215 Ave neighs/atom = 467.371 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 : 485099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485099 -20.631463 -20.631463 -16.843417 5.7358424 -2.8642011 -53.401892 -20.631463 0 485100 -20.631471 -20.631471 7.9515176 12.869128 9.9523346 1.0330899 -20.631471 0 485200 -20.631622 -20.631622 -1.055167 -0.53495897 -1.2348717 -1.3956704 -20.631622 0 485300 -20.631623 -20.631623 -0.077059033 -0.108041 -0.087877042 -0.035259057 -20.631623 0 485400 -20.631623 -20.631623 -0.092835619 -0.039800115 -0.082460577 -0.15624617 -20.631623 0 485500 -20.631624 -20.631624 0.0014366216 0.011659599 0.0061278449 -0.013477579 -20.631624 0 485600 -20.631624 -20.631624 -0.0012410038 0.010070706 0.0044329423 -0.01822666 -20.631624 0 485700 -20.631624 -20.631624 -0.0023479754 -0.0015842599 -0.00017973151 -0.0052799349 -20.631624 0 485800 -20.631624 -20.631624 -0.00040165891 -0.00027605544 -0.00034521161 -0.00058370966 -20.631624 0 485900 -20.631624 -20.631624 -2.0208828e-05 -4.6228136e-05 -0.00012035955 0.0001059612 -20.631624 0 485979 -20.631624 -20.631624 -9.9229946e-07 -2.7858547e-06 -4.8008673e-06 4.6098236e-06 -20.631624 0 Loop time of 1.78521 on 1 procs for 880 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6314627505 -20.6316235198 -20.6316235198 Force two-norm initial, final = 0.0709714 1.17935e-08 Force max component initial, final = 0.0682202 6.13201e-09 Final line search alpha, max atom move = 1 6.13201e-09 Iterations, force evaluations = 880 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4984 | 1.4984 | 1.4984 | 0.0 | 83.93 Neigh | 0.015131 | 0.015131 | 0.015131 | 0.0 | 0.85 Comm | 0.058201 | 0.058201 | 0.058201 | 0.0 | 3.26 Output | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.03 Modify | 0.0014341 | 0.0014341 | 0.0014341 | 0.0 | 0.08 Other | | 0.2116 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54257 ave 54257 max 54257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54257 Ave neighs/atom = 467.733 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 : 485979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485979 -20.637095 -20.637095 -23.370966 6.791956 -4.2157828 -72.689071 -20.637095 0 486000 -20.637362 -20.637362 -2.8037601 -8.8069196 6.1489863 -5.7533471 -20.637362 0 486100 -20.637396 -20.637396 0.045562159 0.06453419 0.14205525 -0.069902964 -20.637396 0 486200 -20.637396 -20.637396 0.020449281 -0.0011638682 0.20369008 -0.14117837 -20.637396 0 486300 -20.637396 -20.637396 -0.0097444327 0.0083614975 -0.013767295 -0.0238275 -20.637396 0 486400 -20.637396 -20.637396 0.001149312 -0.001045901 0.0038293829 0.00066445405 -20.637396 0 486500 -20.637396 -20.637396 7.3675161e-05 1.8237281e-05 0.00017218182 3.0606383e-05 -20.637396 0 486600 -20.637396 -20.637396 6.2143336e-07 -2.0993422e-06 3.5079545e-06 4.5568785e-07 -20.637396 0 486647 -20.637396 -20.637396 -4.3565959e-08 -4.3505394e-08 -1.3071611e-07 4.3523626e-08 -20.637396 0 Loop time of 1.51845 on 1 procs for 668 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6370947623 -20.6373957278 -20.6373957278 Force two-norm initial, final = 0.0964753 2.06429e-10 Force max component initial, final = 0.0928421 1.66918e-10 Final line search alpha, max atom move = 1 1.66918e-10 Iterations, force evaluations = 668 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2637 | 1.2637 | 1.2637 | 0.0 | 83.22 Neigh | 0.022835 | 0.022835 | 0.022835 | 0.0 | 1.50 Comm | 0.064328 | 0.064328 | 0.064328 | 0.0 | 4.24 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.02 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.06 Other | | 0.1663 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54308 ave 54308 max 54308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54308 Ave neighs/atom = 468.172 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 : 486647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486647 -20.644321 -20.644321 -29.189198 8.166337 -5.1437135 -90.590218 -20.644321 0 486700 -20.644786 -20.644786 -4.6817775 -8.4905202 0.59526237 -6.1500747 -20.644786 0 486800 -20.644799 -20.644799 0.57096669 1.1753084 -0.14237315 0.67996477 -20.644799 0 486900 -20.6448 -20.6448 0.14120755 -0.021234915 0.44981676 -0.0049591928 -20.6448 0 487000 -20.644801 -20.644801 0.041247865 -0.51668141 0.95024445 -0.30981944 -20.644801 0 487100 -20.644801 -20.644801 -0.012739547 -0.016183813 -0.0063567832 -0.015678046 -20.644801 0 487200 -20.644801 -20.644801 -0.00052238259 -0.0028297301 -0.00053299147 0.0017955738 -20.644801 0 487300 -20.644801 -20.644801 -3.6891554e-05 5.537948e-06 -0.00012132212 5.1095128e-06 -20.644801 0 487353 -20.644801 -20.644801 -1.3243947e-08 -3.8842924e-08 1.3183215e-07 -1.3272107e-07 -20.644801 0 Loop time of 1.2508 on 1 procs for 706 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6443214817 -20.6448005493 -20.6448005493 Force two-norm initial, final = 0.120224 6.92798e-09 Force max component initial, final = 0.115677 1.38304e-09 Final line search alpha, max atom move = 0.5 6.91518e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.042 | 1.042 | 1.042 | 0.0 | 83.31 Neigh | 0.019317 | 0.019317 | 0.019317 | 0.0 | 1.54 Comm | 0.045258 | 0.045258 | 0.045258 | 0.0 | 3.62 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.03 Modify | 0.0011055 | 0.0011055 | 0.0011055 | 0.0 | 0.09 Other | | 0.1428 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54292 ave 54292 max 54292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54292 Ave neighs/atom = 468.034 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 : 487353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487353 -20.653146 -20.653146 -34.771582 9.1903366 -6.1631582 -107.34192 -20.653146 0 487400 -20.653794 -20.653794 -1.6605019 -2.7795016 -3.5996512 1.3976469 -20.653794 0 487500 -20.653832 -20.653832 0.13125941 -1.0900015 1.1385046 0.34527518 -20.653832 0 487600 -20.653832 -20.653832 0.1188975 0.5338959 0.23811034 -0.41531374 -20.653832 0 487700 -20.653833 -20.653833 0.11447727 -0.026137882 0.091778055 0.27779162 -20.653833 0 487800 -20.653833 -20.653833 0.023065891 0.0087096812 0.043537222 0.01695077 -20.653833 0 487900 -20.653833 -20.653833 0.00080832995 0.001333483 -0.00078067748 0.0018721844 -20.653833 0 488000 -20.653833 -20.653833 2.5747166e-05 2.3471825e-05 8.7901466e-05 -3.4131791e-05 -20.653833 0 488100 -20.653833 -20.653833 -1.5189004e-05 -8.2104113e-06 -9.0405498e-07 -3.6452545e-05 -20.653833 0 488200 -20.653833 -20.653833 1.6752392e-06 3.9693592e-06 3.0537388e-06 -1.9973804e-06 -20.653833 0 488286 -20.653833 -20.653833 6.5747574e-07 1.0859612e-06 -6.6835573e-07 1.5548217e-06 -20.653833 0 Loop time of 1.55715 on 1 procs for 933 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6531461233 -20.6538326854 -20.6538326854 Force two-norm initial, final = 0.142437 2.60799e-09 Force max component initial, final = 0.137023 1.98477e-09 Final line search alpha, max atom move = 1 1.98477e-09 Iterations, force evaluations = 933 1865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2832 | 1.2832 | 1.2832 | 0.0 | 82.41 Neigh | 0.037921 | 0.037921 | 0.037921 | 0.0 | 2.44 Comm | 0.074382 | 0.074382 | 0.074382 | 0.0 | 4.78 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.02 Modify | 0.0013676 | 0.0013676 | 0.0013676 | 0.0 | 0.09 Other | | 0.1599 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54350 ave 54350 max 54350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54350 Ave neighs/atom = 468.534 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 : 488286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488286 -20.663491 -20.663491 -40.208731 9.3630872 -7.0466947 -122.94259 -20.663491 0 488300 -20.664224 -20.664224 1.266971 -15.599615 20.618604 -1.2180751 -20.664224 0 488400 -20.664396 -20.664396 -0.40318943 -5.7973391 2.8411696 1.7466012 -20.664396 0 488500 -20.664401 -20.664401 -0.42474759 -0.64760129 -0.14543102 -0.48121045 -20.664401 0 488600 -20.664401 -20.664401 -0.017399343 0.02439033 -0.027473636 -0.049114724 -20.664401 0 488700 -20.664401 -20.664401 0.0030943951 -0.0021791295 0.0085058143 0.0029565004 -20.664401 0 488800 -20.664401 -20.664401 -0.0051938325 -0.0078105112 -0.0030428941 -0.0047280922 -20.664401 0 488900 -20.664401 -20.664401 0.0018060427 -7.4106646e-05 0.0036403107 0.001851924 -20.664401 0 489000 -20.664401 -20.664401 -0.00016322943 -3.924718e-05 -1.1811998e-05 -0.00043862911 -20.664401 0 489100 -20.664401 -20.664401 8.0176119e-05 6.349161e-05 6.540236e-05 0.00011163439 -20.664401 0 489200 -20.664401 -20.664401 -1.5597473e-05 -1.8658857e-05 -1.9621709e-05 -8.5118538e-06 -20.664401 0 489204 -20.664401 -20.664401 -5.8314316e-06 -2.1740701e-05 -2.5487639e-05 2.9734045e-05 -20.664401 0 Loop time of 1.68371 on 1 procs for 918 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 = -20.6634909861 -20.6644007702 -20.6644007702 Force two-norm initial, final = 0.162976 5.90875e-08 Force max component initial, final = 0.156878 3.79423e-08 Final line search alpha, max atom move = 1 3.79423e-08 Iterations, force evaluations = 918 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3309 | 1.3309 | 1.3309 | 0.0 | 79.05 Neigh | 0.051097 | 0.051097 | 0.051097 | 0.0 | 3.03 Comm | 0.066211 | 0.066211 | 0.066211 | 0.0 | 3.93 Output | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.03 Modify | 0.0014844 | 0.0014844 | 0.0014844 | 0.0 | 0.09 Other | | 0.2336 | | | 13.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54374 ave 54374 max 54374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54374 Ave neighs/atom = 468.741 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 : 489204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489204 -20.675145 -20.675145 -43.442075 9.2056351 -7.2560274 -132.27583 -20.675145 0 489300 -20.676228 -20.676228 -1.5657865 -1.5716622 -1.3481766 -1.7775205 -20.676228 0 489400 -20.676237 -20.676237 0.13207798 0.12563341 -0.057507474 0.32810802 -20.676237 0 489500 -20.676237 -20.676237 0.22525537 -0.076535317 0.65022981 0.10207161 -20.676237 0 489600 -20.676237 -20.676237 0.016868967 0.031810741 -0.0073413076 0.026137467 -20.676237 0 489700 -20.676237 -20.676237 -0.037917678 -0.051094882 -0.024955349 -0.037702804 -20.676237 0 489800 -20.676237 -20.676237 -0.0055243688 -0.0054859699 -0.005677544 -0.0054095925 -20.676237 0 489900 -20.676237 -20.676237 -0.0059307147 -0.0054843085 -0.0086181949 -0.0036896406 -20.676237 0 490000 -20.676237 -20.676237 -0.0020541987 -0.0013935307 -0.0010422886 -0.0037267767 -20.676237 0 490100 -20.676237 -20.676237 -0.0029434908 -0.0017529705 -0.00087254431 -0.0062049576 -20.676237 0 490200 -20.676237 -20.676237 -0.0018559678 -0.00090309402 -0.00039996275 -0.0042648465 -20.676237 0 490259 -20.676237 -20.676237 -3.6014453e-05 -6.8335216e-05 -7.280244e-05 3.3094296e-05 -20.676237 0 Loop time of 2.05325 on 1 procs for 1055 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6751453387 -20.6762373379 -20.6762373379 Force two-norm initial, final = 0.175429 3.49471e-07 Force max component initial, final = 0.168714 9.282e-08 Final line search alpha, max atom move = 0.5 4.641e-08 Iterations, force evaluations = 1055 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.691 | 1.691 | 1.691 | 0.0 | 82.36 Neigh | 0.059053 | 0.059053 | 0.059053 | 0.0 | 2.88 Comm | 0.081836 | 0.081836 | 0.081836 | 0.0 | 3.99 Output | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.03 Modify | 0.001858 | 0.001858 | 0.001858 | 0.0 | 0.09 Other | | 0.2189 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54409 ave 54409 max 54409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54409 Ave neighs/atom = 469.043 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 : 490259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490259 -20.687606 -20.687606 -45.616393 7.4755625 -7.1089402 -137.2158 -20.687606 0 490300 -20.688721 -20.688721 -0.90688528 -11.233514 -0.15672072 8.6695787 -20.688721 0 490400 -20.688794 -20.688794 0.295713 0.25967951 1.2690262 -0.64156675 -20.688794 0 490500 -20.688796 -20.688796 -0.063955347 0.00562641 -1.010635 0.81314251 -20.688796 0 490600 -20.688797 -20.688797 0.0074166567 -0.34125021 -0.42914025 0.79264043 -20.688797 0 490700 -20.688798 -20.688798 0.06421832 0.15290104 0.04204862 -0.0022947022 -20.688798 0 490800 -20.688798 -20.688798 0.0065349011 -0.00085840029 -0.0027150295 0.023178133 -20.688798 0 490900 -20.688798 -20.688798 -0.0054323202 -0.0030211691 -0.0080344326 -0.005241359 -20.688798 0 491000 -20.688798 -20.688798 -1.5730744e-05 0.00022991776 -0.00030014356 2.303357e-05 -20.688798 0 491100 -20.688798 -20.688798 3.1759287e-06 4.471574e-06 2.1605936e-06 2.8956186e-06 -20.688798 0 491200 -20.688798 -20.688798 -1.6029306e-08 -3.9816983e-08 7.7899727e-09 -1.6060907e-08 -20.688798 0 491300 -20.688798 -20.688798 -5.0173082e-10 -2.1050472e-09 2.1250102e-09 -1.5251555e-09 -20.688798 0 491319 -20.688798 -20.688798 4.0353161e-10 4.1200495e-10 1.3720464e-10 6.6138523e-10 -20.688798 0 Loop time of 2.50021 on 1 procs for 1060 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6876061181 -20.6887976982 -20.6887976982 Force two-norm initial, final = 0.181829 1.02191e-12 Force max component initial, final = 0.174934 8.43235e-13 Final line search alpha, max atom move = 1 8.43235e-13 Iterations, force evaluations = 1060 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0824 | 2.0824 | 2.0824 | 0.0 | 83.29 Neigh | 0.060579 | 0.060579 | 0.060579 | 0.0 | 2.42 Comm | 0.11116 | 0.11116 | 0.11116 | 0.0 | 4.45 Output | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.02 Modify | 0.0019007 | 0.0019007 | 0.0019007 | 0.0 | 0.08 Other | | 0.2436 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54473 ave 54473 max 54473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54473 Ave neighs/atom = 469.595 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 : 491319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491319 -20.699967 -20.699967 -44.171054 5.244842 -6.107737 -131.65027 -20.699967 0 491400 -20.70106 -20.70106 0.35099537 2.1996057 2.5384049 -3.6850245 -20.70106 0 491500 -20.701083 -20.701083 -0.028777866 -0.018684047 -0.046092684 -0.021556869 -20.701083 0 491600 -20.701083 -20.701083 -0.059095893 0.11229192 -0.2161471 -0.073432503 -20.701083 0 491700 -20.701083 -20.701083 -0.056315288 0.076299469 -0.070341986 -0.17490335 -20.701083 0 491800 -20.701083 -20.701083 0.078317358 0.11276787 0.056698466 0.065485735 -20.701083 0 491900 -20.701083 -20.701083 -0.015475965 0.0047729197 -0.089344633 0.038143818 -20.701083 0 492000 -20.701083 -20.701083 -0.0069308738 0.00017308912 -0.0055310843 -0.015434626 -20.701083 0 492100 -20.701083 -20.701083 -0.00033372238 -0.00061893939 -6.163538e-05 -0.00032059238 -20.701083 0 492200 -20.701083 -20.701083 3.0071994e-06 5.9164886e-05 -6.223061e-05 1.2087322e-05 -20.701083 0 492300 -20.701083 -20.701083 4.1226079e-07 1.6640976e-07 6.544619e-07 4.1591071e-07 -20.701083 0 492376 -20.701083 -20.701083 2.1295265e-10 -5.3283831e-10 -3.4860648e-10 1.5203027e-09 -20.701083 0 Loop time of 2.83665 on 1 procs for 1057 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6999667828 -20.7010828155 -20.7010828155 Force two-norm initial, final = 0.174392 1.57489e-11 Force max component initial, final = 0.16776 3.81027e-12 Final line search alpha, max atom move = 0.5 1.90514e-12 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2152 | 2.2152 | 2.2152 | 0.0 | 78.09 Neigh | 0.23085 | 0.23085 | 0.23085 | 0.0 | 8.14 Comm | 0.13076 | 0.13076 | 0.13076 | 0.0 | 4.61 Output | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.01 Modify | 0.0019264 | 0.0019264 | 0.0019264 | 0.0 | 0.07 Other | | 0.2575 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54509 ave 54509 max 54509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54509 Ave neighs/atom = 469.905 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492376 -20.710786 -20.710786 -37.959745 1.441199 -3.6556104 -111.66482 -20.710786 0 492400 -20.711513 -20.711513 2.2183054 5.3281135 0.79370974 0.53309308 -20.711513 0 492500 -20.711593 -20.711593 0.432361 -0.18336567 1.1138206 0.36662811 -20.711593 0 492600 -20.711594 -20.711594 0.37803076 -0.3999778 0.47831956 1.0557505 -20.711594 0 492700 -20.711594 -20.711594 -0.00057299732 -0.00082525648 0.026668856 -0.027562592 -20.711594 0 492800 -20.711594 -20.711594 0.00068884667 -0.005027459 -0.0081601323 0.015254131 -20.711594 0 492900 -20.711594 -20.711594 0.00017360221 0.00055106552 0.00015850311 -0.000188762 -20.711594 0 493000 -20.711594 -20.711594 -1.3987334e-05 -7.6877657e-06 -1.662233e-05 -1.7651907e-05 -20.711594 0 493082 -20.711594 -20.711594 5.2498954e-09 -2.3294e-07 2.0960195e-07 3.9087733e-08 -20.711594 0 Loop time of 1.7082 on 1 procs for 706 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.710785775 -20.711593645 -20.711593645 Force two-norm initial, final = 0.147857 1.10492e-09 Force max component initial, final = 0.14223 2.9656e-10 Final line search alpha, max atom move = 0.5 1.4828e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3724 | 1.3724 | 1.3724 | 0.0 | 80.34 Neigh | 0.041623 | 0.041623 | 0.041623 | 0.0 | 2.44 Comm | 0.10275 | 0.10275 | 0.10275 | 0.0 | 6.01 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.02 Modify | 0.0013275 | 0.0013275 | 0.0013275 | 0.0 | 0.08 Other | | 0.1898 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54525 ave 54525 max 54525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54525 Ave neighs/atom = 470.043 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 : 493082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493082 -20.718167 -20.718167 -25.647173 -2.5585859 0.31749117 -74.700425 -20.718167 0 493100 -20.718482 -20.718482 -1.6419746 -0.48516754 0.016116862 -4.4568731 -20.718482 0 493200 -20.718528 -20.718528 -0.11806366 -0.013472196 -0.17027566 -0.17044314 -20.718528 0 493300 -20.718529 -20.718529 0.11201445 0.12609103 0.069051246 0.14090109 -20.718529 0 493400 -20.718529 -20.718529 -0.00054004553 -0.032929469 0.016464291 0.014845042 -20.718529 0 493500 -20.718529 -20.718529 0.0021913559 0.021959679 0.043517126 -0.058902737 -20.718529 0 493600 -20.718529 -20.718529 0.0034595557 0.0042239268 0.0096349291 -0.0034801888 -20.718529 0 493687 -20.718529 -20.718529 -0.00092844943 -0.0016650507 -0.00034028865 -0.00078000892 -20.718529 0 Loop time of 1.23147 on 1 procs for 605 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7181672227 -20.7185293115 -20.7185293115 Force two-norm initial, final = 0.0990002 2.49969e-06 Force max component initial, final = 0.0951136 2.11942e-06 Final line search alpha, max atom move = 1 2.11942e-06 Iterations, force evaluations = 605 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95749 | 0.95749 | 0.95749 | 0.0 | 77.75 Neigh | 0.075283 | 0.075283 | 0.075283 | 0.0 | 6.11 Comm | 0.049824 | 0.049824 | 0.049824 | 0.0 | 4.05 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.09 Other | | 0.1476 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54545 ave 54545 max 54545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54545 Ave neighs/atom = 470.216 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 : 493687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493687 -20.720414 -20.720414 -7.597592 -7.3637306 5.6194172 -21.048463 -20.720414 0 493700 -20.720448 -20.720448 -0.028348466 -1.3551122 -1.9534482 3.2235149 -20.720448 0 493800 -20.720457 -20.720457 -1.1149133 -1.5743595 -0.98189713 -0.7884834 -20.720457 0 493900 -20.720457 -20.720457 -0.06706816 -0.38773007 0.30503543 -0.11850984 -20.720457 0 494000 -20.720457 -20.720457 0.1234468 0.0041590813 0.3721791 -0.0059977855 -20.720457 0 494100 -20.720458 -20.720458 0.00047142065 0.012254057 0.0016205817 -0.012460377 -20.720458 0 494200 -20.720458 -20.720458 -0.0020907252 -0.0020259413 -0.0049543542 0.00070811988 -20.720458 0 494300 -20.720458 -20.720458 -0.0004491861 -0.0047220666 -0.00021043176 0.0035849401 -20.720458 0 494400 -20.720458 -20.720458 -0.0012689905 -0.0031131637 -0.0019058623 0.0012120546 -20.720458 0 494500 -20.720458 -20.720458 -5.1197539e-05 8.0659309e-05 -0.00011752524 -0.00011672669 -20.720458 0 494575 -20.720458 -20.720458 -1.0504633e-05 -7.2756284e-06 -9.9726332e-06 -1.4265637e-05 -20.720458 0 Loop time of 2.08171 on 1 procs for 888 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7204135351 -20.7204575468 -20.7204575468 Force two-norm initial, final = 0.0308402 3.05822e-08 Force max component initial, final = 0.0267941 1.816e-08 Final line search alpha, max atom move = 1 1.816e-08 Iterations, force evaluations = 888 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8172 | 1.8172 | 1.8172 | 0.0 | 87.30 Neigh | 0.009372 | 0.009372 | 0.009372 | 0.0 | 0.45 Comm | 0.065919 | 0.065919 | 0.065919 | 0.0 | 3.17 Output | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.02 Modify | 0.0015614 | 0.0015614 | 0.0015614 | 0.0 | 0.08 Other | | 0.1872 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54542 ave 54542 max 54542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54542 Ave neighs/atom = 470.19 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 : 494575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494575 -20.717036 -20.717036 12.699331 -11.718276 11.24182 38.574449 -20.717036 0 494600 -20.717127 -20.717127 2.2342335 -4.4584631 8.8746701 2.2864933 -20.717127 0 494700 -20.717139 -20.717139 0.0052637403 0.025482491 -0.041972855 0.032281586 -20.717139 0 494800 -20.717139 -20.717139 0.024104033 -0.1212317 0.13494705 0.058596741 -20.717139 0 494900 -20.717139 -20.717139 0.0085929743 -0.012571613 0.031619814 0.0067307219 -20.717139 0 495000 -20.717139 -20.717139 -9.9861324e-05 0.00071521421 0.00024243411 -0.0012572323 -20.717139 0 495009 -20.717139 -20.717139 -3.3691156e-05 -0.00019551369 0.00041331013 -0.0003188699 -20.717139 0 Loop time of 1.29471 on 1 procs for 434 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7170364976 -20.7171387615 -20.7171387615 Force two-norm initial, final = 0.0554195 1.22732e-06 Force max component initial, final = 0.0491011 5.26118e-07 Final line search alpha, max atom move = 0.5 2.63059e-07 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1141 | 1.1141 | 1.1141 | 0.0 | 86.05 Neigh | 0.007539 | 0.007539 | 0.007539 | 0.0 | 0.58 Comm | 0.065158 | 0.065158 | 0.065158 | 0.0 | 5.03 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.06 Other | | 0.107 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54569 ave 54569 max 54569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54569 Ave neighs/atom = 470.422 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 : 495009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495009 -20.7092 -20.7092 30.466337 -14.782024 16.044528 90.136506 -20.7092 0 495100 -20.709654 -20.709654 -0.2707291 -0.16395299 -0.297733 -0.35050132 -20.709654 0 495200 -20.709656 -20.709656 -0.084455547 0.1189459 -0.0594348 -0.31287774 -20.709656 0 495300 -20.709656 -20.709656 0.015840805 0.015205342 0.069275083 -0.036958011 -20.709656 0 495400 -20.709656 -20.709656 -0.00038265268 -0.012052068 -0.008218136 0.019122246 -20.709656 0 495500 -20.709656 -20.709656 -0.00046433112 0.0001228825 -0.0010314554 -0.0004844205 -20.709656 0 495540 -20.709656 -20.709656 3.426015e-05 9.9643464e-05 1.6402454e-05 -1.3265468e-05 -20.709656 0 Loop time of 0.82963 on 1 procs for 531 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 = -20.7092004047 -20.7096558368 -20.7096558368 Force two-norm initial, final = 0.122557 1.31697e-07 Force max component initial, final = 0.114746 1.26899e-07 Final line search alpha, max atom move = 1 1.26899e-07 Iterations, force evaluations = 531 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68498 | 0.68498 | 0.68498 | 0.0 | 82.57 Neigh | 0.021391 | 0.021391 | 0.021391 | 0.0 | 2.58 Comm | 0.033359 | 0.033359 | 0.033359 | 0.0 | 4.02 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.03 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.09 Other | | 0.0889 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54545 ave 54545 max 54545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54545 Ave neighs/atom = 470.216 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 : 495540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495540 -20.698952 -20.698952 41.343057 -16.380619 17.888469 122.52132 -20.698952 0 495600 -20.699734 -20.699734 0.46421246 0.31187116 0.57198333 0.5087829 -20.699734 0 495700 -20.699752 -20.699752 0.25883382 -0.19302181 0.29053016 0.67899311 -20.699752 0 495800 -20.699752 -20.699752 -0.11259319 -0.23293073 -0.10346082 -0.0013880241 -20.699752 0 495900 -20.699752 -20.699752 -0.0019763448 -0.00065835806 -0.0038321345 -0.0014385419 -20.699752 0 496000 -20.699752 -20.699752 -0.0091408451 -0.0022477302 -0.024122197 -0.001052608 -20.699752 0 496100 -20.699752 -20.699752 -0.0011227498 0.015732075 0.0041653215 -0.023265646 -20.699752 0 496200 -20.699752 -20.699752 0.0033040897 -2.7749508e-05 0.0051147448 0.0048252739 -20.699752 0 496300 -20.699752 -20.699752 0.00014734209 0.00011364618 0.00032295224 5.4278485e-06 -20.699752 0 496400 -20.699752 -20.699752 -9.633541e-06 -1.5346886e-05 -6.725072e-06 -6.8286653e-06 -20.699752 0 496449 -20.699752 -20.699752 -3.2736713e-06 -3.6180151e-06 -2.5381544e-06 -3.6648444e-06 -20.699752 0 Loop time of 1.45967 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 = -20.6989521414 -20.6997523003 -20.6997523003 Force two-norm initial, final = 0.165065 7.32109e-09 Force max component initial, final = 0.156011 4.66627e-09 Final line search alpha, max atom move = 1 4.66627e-09 Iterations, force evaluations = 909 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2006 | 1.2006 | 1.2006 | 0.0 | 82.25 Neigh | 0.034611 | 0.034611 | 0.034611 | 0.0 | 2.37 Comm | 0.063704 | 0.063704 | 0.063704 | 0.0 | 4.36 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.03 Modify | 0.0015631 | 0.0015631 | 0.0015631 | 0.0 | 0.11 Other | | 0.1588 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54493 ave 54493 max 54493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54493 Ave neighs/atom = 469.767 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 : 496449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496449 -20.688095 -20.688095 45.644398 -16.79689 17.915767 135.81432 -20.688095 0 496500 -20.68901 -20.68901 -3.2080606 -0.89309993 -7.3302359 -1.400846 -20.68901 0 496600 -20.689047 -20.689047 0.06416546 0.73238034 0.082567749 -0.62245171 -20.689047 0 496700 -20.689048 -20.689048 -0.038310496 -0.15706554 0.019565571 0.022568477 -20.689048 0 496800 -20.689048 -20.689048 0.10570346 0.14151986 0.11050285 0.065087672 -20.689048 0 496900 -20.689048 -20.689048 0.007713013 0.0010088277 -0.0026714044 0.024801616 -20.689048 0 496914 -20.689048 -20.689048 1.6441995e-05 -8.9913117e-05 -7.8325264e-05 0.00021756437 -20.689048 0 Loop time of 0.895875 on 1 procs for 465 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6880953066 -20.6890479751 -20.6890479751 Force two-norm initial, final = 0.182334 7.95152e-07 Force max component initial, final = 0.172997 2.77112e-07 Final line search alpha, max atom move = 0.5 1.38556e-07 Iterations, force evaluations = 465 929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75508 | 0.75508 | 0.75508 | 0.0 | 84.28 Neigh | 0.028879 | 0.028879 | 0.028879 | 0.0 | 3.22 Comm | 0.032044 | 0.032044 | 0.032044 | 0.0 | 3.58 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.09 Other | | 0.07895 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54446 ave 54446 max 54446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54446 Ave neighs/atom = 469.362 Neighbor list builds = 27 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 : 496914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496914 -20.677799 -20.677799 44.308382 -16.549486 16.469054 133.00558 -20.677799 0 497000 -20.678698 -20.678698 0.44270093 0.54121679 0.56125881 0.22562721 -20.678698 0 497100 -20.6787 -20.6787 0.116036 0.51885608 0.025732274 -0.19648035 -20.6787 0 497200 -20.678701 -20.678701 0.1031885 -0.46528454 0.15396819 0.62088186 -20.678701 0 497300 -20.678701 -20.678701 0.0040002611 0.014589724 0.0033986635 -0.0059876038 -20.678701 0 497400 -20.678701 -20.678701 -0.00029714662 -0.00040657481 -6.0456692e-05 -0.00042440836 -20.678701 0 497462 -20.678701 -20.678701 4.89985e-05 0.00018296178 -0.00011670707 8.0740791e-05 -20.678701 0 Loop time of 1.04574 on 1 procs for 548 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6777987271 -20.6787012676 -20.6787012676 Force two-norm initial, final = 0.178387 2.96631e-07 Force max component initial, final = 0.169485 2.33257e-07 Final line search alpha, max atom move = 1 2.33257e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8183 | 0.8183 | 0.8183 | 0.0 | 78.25 Neigh | 0.065058 | 0.065058 | 0.065058 | 0.0 | 6.22 Comm | 0.038687 | 0.038687 | 0.038687 | 0.0 | 3.70 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.08 Other | | 0.1226 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54361 ave 54361 max 54361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54361 Ave neighs/atom = 468.629 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 : 497462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497462 -20.668656 -20.668656 40.596059 -14.521655 14.233318 122.07651 -20.668656 0 497500 -20.669357 -20.669357 -0.96764786 -2.0735759 -1.841737 1.0123694 -20.669357 0 497600 -20.669402 -20.669402 -0.4042831 -0.71427344 0.41428657 -0.91286243 -20.669402 0 497700 -20.669403 -20.669403 0.25916373 0.10270762 0.32331665 0.35146691 -20.669403 0 497800 -20.669403 -20.669403 -0.093889633 -0.31299409 0.28971831 -0.25839312 -20.669403 0 497900 -20.669403 -20.669403 0.038445653 0.016177812 0.0059229315 0.093236217 -20.669403 0 498000 -20.669403 -20.669403 0.00014030035 0.0010166977 -0.00061962405 2.3827426e-05 -20.669403 0 498100 -20.669403 -20.669403 0.00012799783 4.9686148e-05 0.00020974404 0.0001245633 -20.669403 0 498200 -20.669403 -20.669403 3.4110393e-06 -1.1754966e-05 1.0837871e-05 1.1150213e-05 -20.669403 0 498300 -20.669403 -20.669403 7.2948499e-08 -2.1201099e-07 2.1467104e-07 2.1618544e-07 -20.669403 0 498400 -20.669403 -20.669403 2.1078006e-10 2.2619815e-10 -1.3822866e-10 5.4437071e-10 -20.669403 0 498456 -20.669403 -20.669403 4.5032962e-10 2.6730153e-09 2.1773685e-10 -1.5397633e-09 -20.669403 0 Loop time of 2.0788 on 1 procs for 994 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6686558147 -20.6694032798 -20.6694032798 Force two-norm initial, final = 0.163352 3.97856e-12 Force max component initial, final = 0.155618 3.40894e-12 Final line search alpha, max atom move = 1 3.40894e-12 Iterations, force evaluations = 994 1987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7356 | 1.7356 | 1.7356 | 0.0 | 83.49 Neigh | 0.073795 | 0.073795 | 0.073795 | 0.0 | 3.55 Comm | 0.064345 | 0.064345 | 0.064345 | 0.0 | 3.10 Output | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.02 Modify | 0.0014889 | 0.0014889 | 0.0014889 | 0.0 | 0.07 Other | | 0.2032 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54313 ave 54313 max 54313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54313 Ave neighs/atom = 468.216 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 : 498456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498456 -20.660977 -20.660977 34.100128 -12.777686 11.713262 103.36481 -20.660977 0 498500 -20.6615 -20.6615 0.58182399 0.50976063 0.63347831 0.60223302 -20.6615 0 498600 -20.66152 -20.66152 -0.75716271 -0.8598346 -0.99289174 -0.41876178 -20.66152 0 498700 -20.661521 -20.661521 0.0053335917 -0.026787506 0.045917871 -0.0031295901 -20.661521 0 498800 -20.661521 -20.661521 0.0029222178 0.01552453 0.00064156103 -0.0073994374 -20.661521 0 498818 -20.661521 -20.661521 -3.0201361e-05 -3.8185267e-05 -2.0547825e-05 -3.1870989e-05 -20.661521 0 Loop time of 0.647215 on 1 procs for 362 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6609770416 -20.6615205165 -20.6615205165 Force two-norm initial, final = 0.13837 5.20104e-07 Force max component initial, final = 0.131813 9.67772e-08 Final line search alpha, max atom move = 0.5 4.83886e-08 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52039 | 0.52039 | 0.52039 | 0.0 | 80.40 Neigh | 0.028268 | 0.028268 | 0.028268 | 0.0 | 4.37 Comm | 0.027849 | 0.027849 | 0.027849 | 0.0 | 4.30 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.10 Other | | 0.0699 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54210 ave 54210 max 54210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54210 Ave neighs/atom = 467.328 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 : 498818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498818 -20.654866 -20.654866 27.263164 -10.252972 9.1916794 82.850784 -20.654866 0 498900 -20.655216 -20.655216 -0.009151708 0.055314067 -0.53148132 0.44871213 -20.655216 0 499000 -20.655218 -20.655218 -0.027075675 -0.050845629 0.10142335 -0.13180475 -20.655218 0 499100 -20.655218 -20.655218 0.0001111181 -0.00011717298 -0.0012032531 0.0016537804 -20.655218 0 499173 -20.655218 -20.655218 1.3630485e-07 4.8142414e-07 -4.6430021e-07 3.9179061e-07 -20.655218 0 Loop time of 0.620246 on 1 procs for 355 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6548656556 -20.6552180964 -20.6552180964 Force two-norm initial, final = 0.110866 1.15422e-07 Force max component initial, final = 0.105686 2.87797e-08 Final line search alpha, max atom move = 0.5 1.43898e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49692 | 0.49692 | 0.49692 | 0.0 | 80.12 Neigh | 0.030556 | 0.030556 | 0.030556 | 0.0 | 4.93 Comm | 0.024191 | 0.024191 | 0.024191 | 0.0 | 3.90 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.09 Other | | 0.06788 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54202 ave 54202 max 54202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54202 Ave neighs/atom = 467.259 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 : 499173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499173 -20.650362 -20.650362 20.273823 -7.9962624 6.8089329 62.008798 -20.650362 0 499200 -20.650543 -20.650543 -0.75185903 -0.47027312 -0.41693411 -1.3683698 -20.650543 0 499300 -20.650558 -20.650558 -0.079349041 0.024249747 -0.38045168 0.11815481 -20.650558 0 499400 -20.650558 -20.650558 -0.10950259 -0.017220799 -0.14333497 -0.16795201 -20.650558 0 499500 -20.650558 -20.650558 -0.011749174 -0.00038466686 -0.020984373 -0.013878481 -20.650558 0 499600 -20.650558 -20.650558 -0.00064149117 -0.0010744402 -0.0026299771 0.0017799437 -20.650558 0 499700 -20.650558 -20.650558 2.830544e-05 4.4341186e-05 6.2036105e-05 -2.146097e-05 -20.650558 0 499730 -20.650558 -20.650558 0.00033216406 0.00045272009 0.00028066188 0.00026311022 -20.650558 0 Loop time of 1.08772 on 1 procs for 557 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6503617619 -20.6505581882 -20.6505581882 Force two-norm initial, final = 0.0829445 7.62233e-07 Force max component initial, final = 0.0791199 5.77775e-07 Final line search alpha, max atom move = 1 5.77775e-07 Iterations, force evaluations = 557 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89875 | 0.89875 | 0.89875 | 0.0 | 82.63 Neigh | 0.026046 | 0.026046 | 0.026046 | 0.0 | 2.39 Comm | 0.049825 | 0.049825 | 0.049825 | 0.0 | 4.58 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.09 Other | | 0.1119 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54181 ave 54181 max 54181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54181 Ave neighs/atom = 467.078 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 : 499730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499730 -20.647472 -20.647472 13.068178 -4.8463027 4.4608239 39.590014 -20.647472 0 499800 -20.647555 -20.647555 0.41514759 1.0395724 -2.2440475 2.4499179 -20.647555 0 499900 -20.647555 -20.647555 0.011586213 0.014525992 -0.0061429072 0.026375552 -20.647555 0 500000 -20.647555 -20.647555 0.00087192655 0.019418826 -0.0075608657 -0.0092421805 -20.647555 0 500061 -20.647555 -20.647555 -0.0017107649 -0.0028780057 8.5630202e-05 -0.002339919 -20.647555 0 Loop time of 0.728119 on 1 procs for 331 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6474721632 -20.6475553372 -20.6475553372 Force two-norm initial, final = 0.0529676 5.0926e-06 Force max component initial, final = 0.0505246 3.67343e-06 Final line search alpha, max atom move = 1 3.67343e-06 Iterations, force evaluations = 331 661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58122 | 0.58122 | 0.58122 | 0.0 | 79.82 Neigh | 0.059326 | 0.059326 | 0.059326 | 0.0 | 8.15 Comm | 0.02366 | 0.02366 | 0.02366 | 0.0 | 3.25 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.07 Other | | 0.06335 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54144 ave 54144 max 54144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54144 Ave neighs/atom = 466.759 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 : 500061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500061 -20.646192 -20.646192 5.5742426 -2.3557644 1.5365536 17.541939 -20.646192 0 500100 -20.646209 -20.646209 0.14350893 -0.098455223 0.29037211 0.23860989 -20.646209 0 500200 -20.64621 -20.64621 0.26459255 0.29556641 0.10993929 0.38827195 -20.64621 0 500300 -20.64621 -20.64621 0.14735869 0.17973738 0.15270662 0.10963207 -20.64621 0 500400 -20.64621 -20.64621 0.10736785 0.079119339 0.13163016 0.11135406 -20.64621 0 500500 -20.64621 -20.64621 0.0037300391 -0.0016476443 0.012086834 0.00075092709 -20.64621 0 500600 -20.64621 -20.64621 9.5204169e-05 0.00014599078 2.1771689e-05 0.00011785003 -20.64621 0 500700 -20.64621 -20.64621 3.3936303e-06 2.1382732e-06 1.4580271e-06 6.5845905e-06 -20.64621 0 500800 -20.64621 -20.64621 -2.0952253e-08 -4.206907e-09 5.0949279e-09 -6.374478e-08 -20.64621 0 500900 -20.64621 -20.64621 6.6482367e-09 -4.2579715e-11 -8.075029e-10 2.0794793e-08 -20.64621 0 501000 -20.64621 -20.64621 -1.1095464e-08 -1.0208146e-09 -6.8828686e-09 -2.538271e-08 -20.64621 0 501100 -20.64621 -20.64621 5.9571228e-09 4.646274e-10 1.673448e-09 1.5733293e-08 -20.64621 0 501124 -20.64621 -20.64621 8.9426741e-09 6.4427539e-09 7.8905797e-09 1.2494689e-08 -20.64621 0 Loop time of 2.62687 on 1 procs for 1063 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.646191838 -20.6462102342 -20.6462102342 Force two-norm initial, final = 0.0235336 2.10672e-11 Force max component initial, final = 0.0223898 1.59477e-11 Final line search alpha, max atom move = 1 1.59477e-11 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5855 | 1.5855 | 1.5855 | 0.0 | 60.36 Neigh | 0.0043852 | 0.0043852 | 0.0043852 | 0.0 | 0.17 Comm | 0.076989 | 0.076989 | 0.076989 | 0.0 | 2.93 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.01 Modify | 0.0028007 | 0.0028007 | 0.0028007 | 0.0 | 0.11 Other | | 0.9568 | | | 36.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54135 ave 54135 max 54135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54135 Ave neighs/atom = 466.681 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 : 501124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501124 -20.646515 -20.646515 -1.4201683 0.52560042 -0.7579644 -4.028141 -20.646515 0 501200 -20.646517 -20.646517 -0.0065766286 0.049483064 -0.025012487 -0.044200463 -20.646517 0 501300 -20.646517 -20.646517 -0.0019037501 0.040013794 -0.032961094 -0.01276395 -20.646517 0 501400 -20.646517 -20.646517 -0.014578414 -0.011557308 -0.023669393 -0.0085085398 -20.646517 0 501500 -20.646517 -20.646517 0.014040384 0.038959892 0.0010850779 0.0020761809 -20.646517 0 501600 -20.646517 -20.646517 -0.00013586308 0.0040208081 0.010971559 -0.015399956 -20.646517 0 501700 -20.646517 -20.646517 -0.0026009612 -0.0022571797 0.0080925374 -0.013638241 -20.646517 0 501800 -20.646517 -20.646517 -0.0024288279 0.0014692595 -0.0045340941 -0.0042216492 -20.646517 0 501836 -20.646517 -20.646517 -0.00013017841 -0.00012141579 -0.00011844276 -0.00015067668 -20.646517 0 Loop time of 1.23586 on 1 procs for 712 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 = -20.6465146311 -20.6465173606 -20.6465173606 Force two-norm initial, final = 0.00577701 5.47306e-07 Force max component initial, final = 0.00514165 1.92329e-07 Final line search alpha, max atom move = 0.5 9.61643e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0397 | 1.0397 | 1.0397 | 0.0 | 84.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050044 | 0.050044 | 0.050044 | 0.0 | 4.05 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 0.09 Other | | 0.1447 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54120 ave 54120 max 54120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54120 Ave neighs/atom = 466.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501836 -20.648438 -20.648438 -8.4255464 3.2077953 -2.9343734 -25.550061 -20.648438 0 501900 -20.648472 -20.648472 -0.12229137 -0.62082648 -0.32826528 0.58221765 -20.648472 0 502000 -20.648474 -20.648474 0.019258077 -0.12870228 0.039992373 0.14648414 -20.648474 0 502087 -20.648474 -20.648474 -0.0007283713 -0.0013802681 -0.0018563103 0.0010514645 -20.648474 0 Loop time of 0.429346 on 1 procs for 251 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6484380742 -20.6484735673 -20.6484735673 Force two-norm initial, final = 0.0341501 6.32297e-06 Force max component initial, final = 0.0326125 2.36924e-06 Final line search alpha, max atom move = 1 2.36924e-06 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35586 | 0.35586 | 0.35586 | 0.0 | 82.88 Neigh | 0.0077899 | 0.0077899 | 0.0077899 | 0.0 | 1.81 Comm | 0.016559 | 0.016559 | 0.016559 | 0.0 | 3.86 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.07 Other | | 0.04874 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54160 ave 54160 max 54160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54160 Ave neighs/atom = 466.897 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 : 502087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502087 -20.651973 -20.651973 -14.253605 6.236202 -4.7049775 -44.292038 -20.651973 0 502100 -20.652063 -20.652063 1.4921017 2.8310472 -0.25736933 1.9026271 -20.652063 0 502200 -20.652085 -20.652085 0.0999267 -0.51309095 0.66637935 0.14649171 -20.652085 0 502300 -20.652085 -20.652085 0.15512007 -0.26701622 0.25389405 0.47848238 -20.652085 0 502400 -20.652085 -20.652085 -0.00084035168 -0.013800332 -0.034221159 0.045500436 -20.652085 0 502500 -20.652085 -20.652085 0.00037942608 0.00043295062 0.00028228062 0.00042304701 -20.652085 0 502600 -20.652085 -20.652085 2.052945e-05 -3.7964932e-05 -3.5482781e-06 0.00010310156 -20.652085 0 502700 -20.652085 -20.652085 -2.7768036e-06 -7.0179707e-06 -2.1011239e-06 7.8868378e-07 -20.652085 0 502799 -20.652085 -20.652085 9.582852e-09 1.1506253e-08 5.9805868e-09 1.1261716e-08 -20.652085 0 Loop time of 1.25588 on 1 procs for 712 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 = -20.6519733415 -20.6520853589 -20.6520853589 Force two-norm initial, final = 0.0593594 9.05225e-11 Force max component initial, final = 0.0565302 2.26198e-11 Final line search alpha, max atom move = 0.5 1.13099e-11 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0509 | 1.0509 | 1.0509 | 0.0 | 83.68 Neigh | 0.0079801 | 0.0079801 | 0.0079801 | 0.0 | 0.64 Comm | 0.050715 | 0.050715 | 0.050715 | 0.0 | 4.04 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.02 Modify | 0.0012605 | 0.0012605 | 0.0012605 | 0.0 | 0.10 Other | | 0.1447 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54299 ave 54299 max 54299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54299 Ave neighs/atom = 468.095 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 : 502799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502799 -20.657114 -20.657114 -20.999993 7.6856044 -6.7556077 -63.929976 -20.657114 0 502800 -20.657125 -20.657125 9.5114157 16.394354 11.27261 0.86728235 -20.657125 0 502900 -20.657343 -20.657343 1.0041377 0.91040115 0.18196361 1.9200484 -20.657343 0 503000 -20.657345 -20.657345 0.46493978 0.26475677 0.30456869 0.82549388 -20.657345 0 503100 -20.657347 -20.657347 -0.15317366 0.23888984 -0.27821805 -0.42019276 -20.657347 0 503200 -20.657348 -20.657348 0.0087516674 0.18476027 -0.12550017 -0.033005089 -20.657348 0 503300 -20.657348 -20.657348 -0.00022552108 -0.00029131337 -0.00022089884 -0.00016435102 -20.657348 0 503343 -20.657348 -20.657348 7.2202496e-06 8.4699941e-06 7.755932e-06 5.4348227e-06 -20.657348 0 Loop time of 1.02243 on 1 procs for 544 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 = -20.6571141414 -20.6573478792 -20.6573478792 Force two-norm initial, final = 0.0854059 3.19841e-08 Force max component initial, final = 0.081582 1.0806e-08 Final line search alpha, max atom move = 1 1.0806e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83824 | 0.83824 | 0.83824 | 0.0 | 81.98 Neigh | 0.025575 | 0.025575 | 0.025575 | 0.0 | 2.50 Comm | 0.040173 | 0.040173 | 0.040173 | 0.0 | 3.93 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.09 Other | | 0.1173 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54298 ave 54298 max 54298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54298 Ave neighs/atom = 468.086 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 : 503343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503343 -20.663851 -20.663851 -26.805115 9.4677686 -8.8090528 -81.074061 -20.663851 0 503400 -20.664227 -20.664227 -1.5641848 1.2163648 -2.5941139 -3.3148051 -20.664227 0 503500 -20.664238 -20.664238 0.13809039 -0.70714205 0.15308841 0.96832481 -20.664238 0 503600 -20.664238 -20.664238 0.01854593 -0.0046082214 0.034069238 0.026176772 -20.664238 0 503700 -20.664238 -20.664238 -7.4567925e-05 -0.00055094829 0.00062733597 -0.00030009145 -20.664238 0 503746 -20.664238 -20.664238 -0.00011721498 4.8691061e-05 -7.9924765e-05 -0.00032041124 -20.664238 0 Loop time of 0.776927 on 1 procs for 403 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6638505844 -20.6642377395 -20.6642377395 Force two-norm initial, final = 0.108371 1.13147e-06 Force max component initial, final = 0.103437 4.08797e-07 Final line search alpha, max atom move = 0.5 2.04399e-07 Iterations, force evaluations = 403 805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60373 | 0.60373 | 0.60373 | 0.0 | 77.71 Neigh | 0.041547 | 0.041547 | 0.041547 | 0.0 | 5.35 Comm | 0.04423 | 0.04423 | 0.04423 | 0.0 | 5.69 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.08 Other | | 0.08663 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54379 ave 54379 max 54379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54379 Ave neighs/atom = 468.784 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 : 503746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503746 -20.672102 -20.672102 -31.808753 11.986053 -10.564929 -96.847383 -20.672102 0 503800 -20.672644 -20.672644 -0.027252237 2.0626935 -1.6860471 -0.45840316 -20.672644 0 503900 -20.672665 -20.672665 0.044664691 0.25740745 -0.29154364 0.16813027 -20.672665 0 504000 -20.672665 -20.672665 0.032569819 -0.046656633 0.15649205 -0.012125964 -20.672665 0 504100 -20.672665 -20.672665 1.4050977e-05 0.0015244664 0.00072357667 -0.0022058902 -20.672665 0 504200 -20.672665 -20.672665 0.00016383482 -4.8295922e-05 -0.00046378124 0.0010035816 -20.672665 0 504300 -20.672665 -20.672665 1.3309267e-05 -1.8841865e-05 -2.0358785e-06 6.0805544e-05 -20.672665 0 504313 -20.672665 -20.672665 0.00011688891 0.00013770908 0.0001674685 4.5489158e-05 -20.672665 0 Loop time of 1.01628 on 1 procs for 567 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6721023638 -20.6726648402 -20.6726648402 Force two-norm initial, final = 0.129567 2.99805e-07 Force max component initial, final = 0.123527 2.13541e-07 Final line search alpha, max atom move = 1 2.13541e-07 Iterations, force evaluations = 567 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83231 | 0.83231 | 0.83231 | 0.0 | 81.90 Neigh | 0.025721 | 0.025721 | 0.025721 | 0.0 | 2.53 Comm | 0.039923 | 0.039923 | 0.039923 | 0.0 | 3.93 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.09 Other | | 0.1172 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54409 ave 54409 max 54409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54409 Ave neighs/atom = 469.043 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 : 504313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504313 -20.68167 -20.68167 -36.297941 13.084824 -12.361188 -109.61746 -20.68167 0 504400 -20.682396 -20.682396 6.5449474 2.5047967 10.612983 6.5170623 -20.682396 0 504500 -20.682402 -20.682402 -0.022324261 0.15883953 -0.017864153 -0.20794816 -20.682402 0 504600 -20.682402 -20.682402 0.0071639687 -0.028930149 0.18797743 -0.13755538 -20.682402 0 504700 -20.682402 -20.682402 -0.013042796 0.0036845697 0.0048529769 -0.047665935 -20.682402 0 504800 -20.682402 -20.682402 0.0028156449 0.0030270599 0.0086313317 -0.003211457 -20.682402 0 504900 -20.682402 -20.682402 0.0084032423 0.0031897722 0.019175248 0.0028447063 -20.682402 0 504984 -20.682402 -20.682402 -0.00094176324 -0.00071974239 0.00052496047 -0.0026305078 -20.682402 0 Loop time of 1.20745 on 1 procs for 671 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6816704047 -20.6824023797 -20.6824023797 Force two-norm initial, final = 0.146636 4.11661e-06 Force max component initial, final = 0.139769 3.35418e-06 Final line search alpha, max atom move = 1 3.35418e-06 Iterations, force evaluations = 671 1341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97944 | 0.97944 | 0.97944 | 0.0 | 81.12 Neigh | 0.042458 | 0.042458 | 0.042458 | 0.0 | 3.52 Comm | 0.047177 | 0.047177 | 0.047177 | 0.0 | 3.91 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.08 Other | | 0.1372 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54413 ave 54413 max 54413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54413 Ave neighs/atom = 469.078 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 : 504984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504984 -20.692143 -20.692143 -38.695885 14.013407 -14.025969 -116.07509 -20.692143 0 505000 -20.692863 -20.692863 -7.5356915 -5.2574254 -10.308448 -7.0412015 -20.692863 0 505100 -20.692985 -20.692985 0.64504992 -1.2315037 1.576372 1.5902814 -20.692985 0 505200 -20.692986 -20.692986 0.032637975 0.036844613 0.067385728 -0.0063164145 -20.692986 0 505300 -20.692986 -20.692986 0.0063746444 0.021816138 -0.011498967 0.0088067621 -20.692986 0 505400 -20.692986 -20.692986 -0.0056714602 -0.009305998 -0.009130579 0.0014221964 -20.692986 0 505500 -20.692986 -20.692986 0.0030020892 0.0037719788 0.0025726046 0.0026616841 -20.692986 0 505531 -20.692986 -20.692986 -0.0013713492 -0.0017514561 -0.00080582484 -0.0015567668 -20.692986 0 Loop time of 1.02383 on 1 procs for 547 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6921430856 -20.6929855912 -20.6929855912 Force two-norm initial, final = 0.155517 3.32294e-06 Force max component initial, final = 0.147948 2.23126e-06 Final line search alpha, max atom move = 1 2.23126e-06 Iterations, force evaluations = 547 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81483 | 0.81483 | 0.81483 | 0.0 | 79.59 Neigh | 0.05214 | 0.05214 | 0.05214 | 0.0 | 5.09 Comm | 0.041714 | 0.041714 | 0.041714 | 0.0 | 4.07 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.03 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.09 Other | | 0.114 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54441 ave 54441 max 54441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54441 Ave neighs/atom = 469.319 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 : 505531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505531 -20.702736 -20.702736 -38.674591 14.0165 -15.374184 -114.66609 -20.702736 0 505600 -20.703552 -20.703552 6.3578895 11.85686 3.9829343 3.2338742 -20.703552 0 505700 -20.703567 -20.703567 0.2609014 0.26532032 0.36669009 0.15069378 -20.703567 0 505800 -20.703567 -20.703567 0.12894689 0.091559169 0.082256082 0.21302541 -20.703567 0 505900 -20.703567 -20.703567 -0.004789326 -0.00055475539 -0.011032332 -0.0027808906 -20.703567 0 506000 -20.703567 -20.703567 0.00024724576 0.00011904456 -0.00020767214 0.00083036487 -20.703567 0 506100 -20.703567 -20.703567 4.350516e-05 6.1357311e-06 4.5739714e-05 7.8640034e-05 -20.703567 0 506200 -20.703567 -20.703567 1.7242443e-05 1.6597943e-05 2.9593403e-05 5.5359828e-06 -20.703567 0 506300 -20.703567 -20.703567 6.6411055e-07 -1.2467152e-06 4.0071398e-06 -7.6809301e-07 -20.703567 0 506400 -20.703567 -20.703567 5.676466e-09 1.1958776e-08 9.4370742e-09 -4.3664522e-09 -20.703567 0 506442 -20.703567 -20.703567 -2.862573e-10 -7.772494e-10 -1.081462e-09 9.9993955e-10 -20.703567 0 Loop time of 1.60814 on 1 procs for 911 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 = -20.7027361744 -20.7035674511 -20.7035674511 Force two-norm initial, final = 0.153913 2.27666e-12 Force max component initial, final = 0.146095 1.37747e-12 Final line search alpha, max atom move = 1 1.37747e-12 Iterations, force evaluations = 911 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3353 | 1.3353 | 1.3353 | 0.0 | 83.03 Neigh | 0.018939 | 0.018939 | 0.018939 | 0.0 | 1.18 Comm | 0.063777 | 0.063777 | 0.063777 | 0.0 | 3.97 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.02 Modify | 0.0014529 | 0.0014529 | 0.0014529 | 0.0 | 0.09 Other | | 0.1884 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54441 ave 54441 max 54441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54441 Ave neighs/atom = 469.319 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 : 506442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506442 -20.712178 -20.712178 -33.769369 13.474821 -15.259077 -99.523851 -20.712178 0 506500 -20.71279 -20.71279 1.7637656 0.98582008 1.644423 2.6610536 -20.71279 0 506600 -20.712808 -20.712808 -0.50901844 0.70619119 -0.5626522 -1.6705943 -20.712808 0 506700 -20.71281 -20.71281 -0.27260628 -0.49225016 0.54044773 -0.86601642 -20.71281 0 506800 -20.712811 -20.712811 0.16605945 0.16369434 0.25357169 0.080912309 -20.712811 0 506900 -20.712811 -20.712811 -0.034968722 -0.032804435 -0.07149564 -0.00060608984 -20.712811 0 507000 -20.712811 -20.712811 -0.022354215 -0.027318564 -0.057503551 0.017759472 -20.712811 0 507100 -20.712811 -20.712811 -0.02637541 -0.051677627 -0.025777809 -0.001670794 -20.712811 0 507200 -20.712811 -20.712811 -0.0012592746 0.0032682193 -0.0045549356 -0.0024911075 -20.712811 0 507300 -20.712811 -20.712811 -5.2917497e-05 -0.00013670917 -1.7540978e-05 -4.5023473e-06 -20.712811 0 507400 -20.712811 -20.712811 4.2178008e-07 -3.2697514e-06 -4.4791051e-07 4.9830021e-06 -20.712811 0 507500 -20.712811 -20.712811 6.4941499e-10 1.0830931e-08 4.1214026e-09 -1.3004088e-08 -20.712811 0 507513 -20.712811 -20.712811 -4.7916935e-10 -4.1324388e-10 -1.3691343e-09 3.448701e-10 -20.712811 0 Loop time of 1.96735 on 1 procs for 1071 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 = -20.7121781523 -20.7128114307 -20.7128114307 Force two-norm initial, final = 0.134208 4.85546e-12 Force max component initial, final = 0.126755 1.74335e-12 Final line search alpha, max atom move = 1 1.74335e-12 Iterations, force evaluations = 1071 2141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6248 | 1.6248 | 1.6248 | 0.0 | 82.59 Neigh | 0.040699 | 0.040699 | 0.040699 | 0.0 | 2.07 Comm | 0.078093 | 0.078093 | 0.078093 | 0.0 | 3.97 Output | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.02 Modify | 0.001869 | 0.001869 | 0.001869 | 0.0 | 0.09 Other | | 0.2216 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54457 ave 54457 max 54457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54457 Ave neighs/atom = 469.457 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507513 -20.718694 -20.718694 -23.044112 12.069304 -13.543265 -67.658374 -20.718694 0 507600 -20.718987 -20.718987 1.5397607 -1.9791511 1.6924465 4.9059866 -20.718987 0 507700 -20.718989 -20.718989 -0.17004917 0.068923516 -0.26690208 -0.31216896 -20.718989 0 507800 -20.71899 -20.71899 -0.11578834 -0.15416383 -0.014518687 -0.17868249 -20.71899 0 507900 -20.71899 -20.71899 0.27617986 0.31733241 0.13314236 0.37806481 -20.71899 0 508000 -20.71899 -20.71899 0.06160085 0.043893091 0.061633488 0.079275972 -20.71899 0 508100 -20.71899 -20.71899 -0.0033692926 -0.0036690105 -0.00068999161 -0.0057488757 -20.71899 0 508200 -20.71899 -20.71899 -2.274317e-05 -0.00052375797 0.00063364167 -0.00017811321 -20.71899 0 508225 -20.71899 -20.71899 7.8815629e-05 5.2611851e-05 0.00010785447 7.5980567e-05 -20.71899 0 Loop time of 1.30869 on 1 procs for 712 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7186935612 -20.718990097 -20.718990097 Force two-norm initial, final = 0.0925335 4.17775e-07 Force max component initial, final = 0.0861434 1.37305e-07 Final line search alpha, max atom move = 0.5 6.86524e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0822 | 1.0822 | 1.0822 | 0.0 | 82.70 Neigh | 0.025021 | 0.025021 | 0.025021 | 0.0 | 1.91 Comm | 0.051505 | 0.051505 | 0.051505 | 0.0 | 3.94 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.02 Modify | 0.0012248 | 0.0012248 | 0.0012248 | 0.0 | 0.09 Other | | 0.1484 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54497 ave 54497 max 54497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54497 Ave neighs/atom = 469.802 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 : 508225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508225 -20.720454 -20.720454 -5.4695031 9.751984 -9.1810631 -16.97943 -20.720454 0 508300 -20.720489 -20.720489 0.2916738 0.25915066 -0.10983107 0.72570181 -20.720489 0 508400 -20.720489 -20.720489 0.20679911 -0.17579278 0.28528995 0.51090017 -20.720489 0 508500 -20.720489 -20.720489 0.098109869 0.1177453 0.043118477 0.13346583 -20.720489 0 508600 -20.720489 -20.720489 0.0029870208 0.025536066 -0.021307587 0.0047325832 -20.720489 0 508700 -20.720489 -20.720489 0.0012655448 0.00015524064 0.00037079393 0.0032705999 -20.720489 0 508800 -20.720489 -20.720489 5.4966773e-05 -9.067806e-05 -0.00046798967 0.00072356805 -20.720489 0 508900 -20.720489 -20.720489 3.1792632e-07 4.9917539e-07 -1.6364584e-07 6.1824943e-07 -20.720489 0 508931 -20.720489 -20.720489 4.0420251e-09 -1.245048e-08 4.1235323e-08 -1.6658768e-08 -20.720489 0 Loop time of 1.32899 on 1 procs for 706 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7204542403 -20.7204893627 -20.7204893627 Force two-norm initial, final = 0.0288339 7.54904e-10 Force max component initial, final = 0.0216139 1.2519e-10 Final line search alpha, max atom move = 0.5 6.25951e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1145 | 1.1145 | 1.1145 | 0.0 | 83.86 Neigh | 0.0083697 | 0.0083697 | 0.0083697 | 0.0 | 0.63 Comm | 0.061912 | 0.061912 | 0.061912 | 0.0 | 4.66 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.03 Modify | 0.0012264 | 0.0012264 | 0.0012264 | 0.0 | 0.09 Other | | 0.1427 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54521 ave 54521 max 54521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54521 Ave neighs/atom = 470.009 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 : 508931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508931 -20.716526 -20.716526 15.591959 6.3120569 -3.6074557 44.071276 -20.716526 0 509000 -20.716652 -20.716652 0.16269133 0.17600256 0.1295883 0.18248312 -20.716652 0 509100 -20.716654 -20.716654 0.40000673 0.46325793 0.57808561 0.15867665 -20.716654 0 509200 -20.716654 -20.716654 -0.032321973 -0.032837605 -0.08566402 0.021535707 -20.716654 0 509300 -20.716654 -20.716654 0.089796006 0.11633169 0.075887352 0.077168974 -20.716654 0 509400 -20.716654 -20.716654 0.0039893186 -0.0010720458 0.008644635 0.0043953668 -20.716654 0 509500 -20.716654 -20.716654 0.013814149 0.01629228 0.0072094179 0.017940749 -20.716654 0 509600 -20.716654 -20.716654 0.00077475056 0.0042688798 -0.0031892243 0.0012445962 -20.716654 0 509637 -20.716654 -20.716654 3.720238e-07 -2.9994278e-05 6.6858512e-05 -3.5748163e-05 -20.716654 0 Loop time of 1.23157 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 = -20.7165264927 -20.7166540294 -20.7166540294 Force two-norm initial, final = 0.0593878 6.80154e-07 Force max component initial, final = 0.0560978 1.37316e-07 Final line search alpha, max atom move = 0.5 6.86578e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0147 | 1.0147 | 1.0147 | 0.0 | 82.39 Neigh | 0.023948 | 0.023948 | 0.023948 | 0.0 | 1.94 Comm | 0.049328 | 0.049328 | 0.049328 | 0.0 | 4.01 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.02 Modify | 0.0011315 | 0.0011315 | 0.0011315 | 0.0 | 0.09 Other | | 0.1422 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54525 ave 54525 max 54525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54525 Ave neighs/atom = 470.043 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 : 509637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509637 -20.707651 -20.707651 34.823452 1.0878091 1.9034613 101.47908 -20.707651 0 509700 -20.708204 -20.708204 -4.658056 -7.051659 -2.3529858 -4.5695233 -20.708204 0 509800 -20.70822 -20.70822 -0.61433551 -0.48624898 -0.77914276 -0.57761478 -20.70822 0 509900 -20.708221 -20.708221 0.4093241 0.4561245 0.15836655 0.61348123 -20.708221 0 510000 -20.708221 -20.708221 -0.012960995 -0.04419522 0.091017088 -0.085704852 -20.708221 0 510100 -20.708221 -20.708221 -0.0049922867 0.0061347825 -0.008279234 -0.012832409 -20.708221 0 510200 -20.708221 -20.708221 0.0019607367 0.0030330928 0.0032115923 -0.00036247503 -20.708221 0 510300 -20.708221 -20.708221 0.0022070103 0.0032251322 0.0032484673 0.00014743132 -20.708221 0 510400 -20.708221 -20.708221 -0.0029128541 -0.0031989431 -0.0022600794 -0.0032795399 -20.708221 0 510500 -20.708221 -20.708221 -3.8605522e-06 -3.9359587e-06 -7.1467659e-07 -6.9310212e-06 -20.708221 0 510600 -20.708221 -20.708221 7.8949915e-08 2.4192956e-07 -1.186187e-08 6.7820547e-09 -20.708221 0 510700 -20.708221 -20.708221 3.2215806e-09 6.1320563e-09 -3.0658519e-09 6.5985373e-09 -20.708221 0 510703 -20.708221 -20.708221 -2.148974e-09 -6.4899422e-10 -4.8238271e-09 -9.7410059e-10 -20.708221 0 Loop time of 1.9459 on 1 procs for 1066 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 = -20.707650874 -20.7082208846 -20.7082208846 Force two-norm initial, final = 0.134421 1.89357e-11 Force max component initial, final = 0.129188 6.14256e-12 Final line search alpha, max atom move = 1 6.14256e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6087 | 1.6087 | 1.6087 | 0.0 | 82.67 Neigh | 0.028234 | 0.028234 | 0.028234 | 0.0 | 1.45 Comm | 0.074308 | 0.074308 | 0.074308 | 0.0 | 3.82 Output | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.02 Modify | 0.0016873 | 0.0016873 | 0.0016873 | 0.0 | 0.09 Other | | 0.2325 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54509 ave 54509 max 54509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54509 Ave neighs/atom = 469.905 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 : 510703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510703 -20.695796 -20.695796 48.547021 -2.9442269 6.1716623 142.41363 -20.695796 0 510800 -20.696849 -20.696849 0.85847618 0.66094334 1.485474 0.42901117 -20.696849 0 510900 -20.696855 -20.696855 -0.0076471915 0.14213363 -0.11431758 -0.050757622 -20.696855 0 511000 -20.696855 -20.696855 0.00048735067 -0.0083056638 -0.0062197387 0.015987455 -20.696855 0 511063 -20.696855 -20.696855 -1.407212e-06 9.2731266e-05 -7.7405552e-05 -1.954735e-05 -20.696855 0 Loop time of 0.69229 on 1 procs for 360 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 = -20.6957959001 -20.6968554366 -20.6968554366 Force two-norm initial, final = 0.188641 5.69357e-07 Force max component initial, final = 0.181351 1.18147e-07 Final line search alpha, max atom move = 0.5 5.90734e-08 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53846 | 0.53846 | 0.53846 | 0.0 | 77.78 Neigh | 0.049419 | 0.049419 | 0.049419 | 0.0 | 7.14 Comm | 0.028081 | 0.028081 | 0.028081 | 0.0 | 4.06 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.08 Other | | 0.07565 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54491 ave 54491 max 54491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54491 Ave neighs/atom = 469.75 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 : 511063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511063 -20.682982 -20.682982 53.922711 -8.0854908 8.1999976 161.65363 -20.682982 0 511100 -20.684228 -20.684228 2.5637935 6.5001323 3.6627531 -2.4715048 -20.684228 0 511200 -20.684304 -20.684304 0.46082677 0.64265651 0.71600601 0.023817789 -20.684304 0 511300 -20.684305 -20.684305 0.11521275 0.08529193 0.55908813 -0.29874181 -20.684305 0 511400 -20.684305 -20.684305 0.01769254 0.021603368 0.27022586 -0.23875161 -20.684305 0 511500 -20.684305 -20.684305 -0.0038910041 -0.012325186 0.013631157 -0.012978983 -20.684305 0 511600 -20.684305 -20.684305 6.8800737e-05 -4.7855349e-05 0.00031410897 -5.9851411e-05 -20.684305 0 511700 -20.684305 -20.684305 2.6802171e-05 4.4631968e-05 3.1377736e-05 4.3968103e-06 -20.684305 0 511800 -20.684305 -20.684305 -2.2256239e-07 -7.1106732e-08 -3.9477561e-07 -2.0180481e-07 -20.684305 0 511900 -20.684305 -20.684305 -2.0982032e-08 -1.9628761e-08 3.1326627e-09 -4.6449997e-08 -20.684305 0 511921 -20.684305 -20.684305 1.1646997e-09 2.1649387e-09 7.3977544e-10 5.8938512e-10 -20.684305 0 Loop time of 1.5448 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 = -20.6829816468 -20.6843050397 -20.6843050397 Force two-norm initial, final = 0.214342 5.28386e-12 Force max component initial, final = 0.205934 2.75956e-12 Final line search alpha, max atom move = 1 2.75956e-12 Iterations, force evaluations = 858 1715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2561 | 1.2561 | 1.2561 | 0.0 | 81.31 Neigh | 0.049832 | 0.049832 | 0.049832 | 0.0 | 3.23 Comm | 0.06201 | 0.06201 | 0.06201 | 0.0 | 4.01 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.02 Modify | 0.0014274 | 0.0014274 | 0.0014274 | 0.0 | 0.09 Other | | 0.1751 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54469 ave 54469 max 54469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54469 Ave neighs/atom = 469.56 Neighbor list builds = 39 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 : 511921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511921 -20.670558 -20.670558 54.540059 -10.027704 9.1717961 164.47608 -20.670558 0 512000 -20.671879 -20.671879 -2.0837753 -2.1050047 0.7899115 -4.9362328 -20.671879 0 512100 -20.671895 -20.671895 -0.19354325 0.55936795 -0.39314502 -0.74685269 -20.671895 0 512200 -20.671895 -20.671895 0.1049778 0.071687136 -0.31606246 0.55930873 -20.671895 0 512300 -20.671895 -20.671895 0.3887807 0.39261663 0.1767635 0.59696197 -20.671895 0 512400 -20.671895 -20.671895 0.011608902 0.034404681 -0.030751809 0.031173835 -20.671895 0 512500 -20.671895 -20.671895 0.0073408873 -0.020412333 0.00052814297 0.041906852 -20.671895 0 512600 -20.671895 -20.671895 -4.64463e-05 -0.0011275008 -0.0020803211 0.003068483 -20.671895 0 512700 -20.671895 -20.671895 -0.00027086367 -0.00094806895 0.00044647403 -0.0003109961 -20.671895 0 512719 -20.671895 -20.671895 8.7866642e-05 9.2187447e-05 8.4856258e-05 8.6556221e-05 -20.671895 0 Loop time of 1.45629 on 1 procs for 798 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 = -20.6705576255 -20.6718951052 -20.6718951052 Force two-norm initial, final = 0.21811 2.99104e-07 Force max component initial, final = 0.209624 1.17561e-07 Final line search alpha, max atom move = 1 1.17561e-07 Iterations, force evaluations = 798 1595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1784 | 1.1784 | 1.1784 | 0.0 | 80.92 Neigh | 0.051811 | 0.051811 | 0.051811 | 0.0 | 3.56 Comm | 0.060378 | 0.060378 | 0.060378 | 0.0 | 4.15 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.02 Modify | 0.0013018 | 0.0013018 | 0.0013018 | 0.0 | 0.09 Other | | 0.1641 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54390 ave 54390 max 54390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54390 Ave neighs/atom = 468.879 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 : 512719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512719 -20.666369 -20.666369 22.529783 5.3145171 -5.3798922 67.654724 -20.666369 0 512800 -20.666607 -20.666607 0.97029463 1.8656334 -0.021758071 1.0670086 -20.666607 0 512900 -20.666609 -20.666609 -0.1979894 -0.32704797 -0.38893141 0.12201119 -20.666609 0 513000 -20.666609 -20.666609 -0.074207913 -0.10820369 0.031437339 -0.14585739 -20.666609 0 513100 -20.666609 -20.666609 0.0029917525 0.009264574 0.0070663364 -0.0073556529 -20.666609 0 513200 -20.666609 -20.666609 -9.3451601e-05 -6.868447e-05 -0.00010876499 -0.00010290535 -20.666609 0 513290 -20.666609 -20.666609 5.3246773e-08 1.8771352e-07 -3.9138817e-08 1.1165621e-08 -20.666609 0 Loop time of 1.10536 on 1 procs for 571 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6663693003 -20.6666088069 -20.6666088069 Force two-norm initial, final = 0.0899098 4.30091e-10 Force max component initial, final = 0.0862662 2.394e-10 Final line search alpha, max atom move = 1 2.394e-10 Iterations, force evaluations = 571 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90991 | 0.90991 | 0.90991 | 0.0 | 82.32 Neigh | 0.020637 | 0.020637 | 0.020637 | 0.0 | 1.87 Comm | 0.043182 | 0.043182 | 0.043182 | 0.0 | 3.91 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.09 Other | | 0.1304 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54380 ave 54380 max 54380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54380 Ave neighs/atom = 468.793 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 : 513290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513290 -20.653859 -20.653859 51.008001 -10.976899 6.8576606 157.14324 -20.653859 0 513300 -20.654829 -20.654829 13.073415 33.567078 7.5888548 -1.9356885 -20.654829 0 513400 -20.65505 -20.65505 0.23414135 0.55696005 -0.048646317 0.19411032 -20.65505 0 513500 -20.655066 -20.655066 0.14076197 -0.047959269 0.26322107 0.20702412 -20.655066 0 513600 -20.655066 -20.655066 -0.068611397 -0.038923215 -0.050980391 -0.11593058 -20.655066 0 513700 -20.655066 -20.655066 0.01238994 0.0010065858 0.00609786 0.030065373 -20.655066 0 513800 -20.655066 -20.655066 -0.013162748 -0.012099298 0.0053182833 -0.03270723 -20.655066 0 513900 -20.655066 -20.655066 -0.00054644169 0.00015030172 0.00032970547 -0.0021193323 -20.655066 0 513996 -20.655066 -20.655066 -3.0848908e-05 -7.706367e-05 5.0888902e-05 -6.6371955e-05 -20.655066 0 Loop time of 1.4012 on 1 procs for 706 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6538593111 -20.6550658967 -20.6550658967 Force two-norm initial, final = 0.20831 2.35048e-06 Force max component initial, final = 0.200415 5.05406e-07 Final line search alpha, max atom move = 0.5 2.52703e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1093 | 1.1093 | 1.1093 | 0.0 | 79.17 Neigh | 0.062427 | 0.062427 | 0.062427 | 0.0 | 4.46 Comm | 0.062191 | 0.062191 | 0.062191 | 0.0 | 4.44 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.0011797 | 0.0011797 | 0.0011797 | 0.0 | 0.08 Other | | 0.1658 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54311 ave 54311 max 54311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54311 Ave neighs/atom = 468.198 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 : 513996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513996 -20.6441 -20.6441 44.783384 -10.768978 6.133661 138.98547 -20.6441 0 514000 -20.644352 -20.644352 -107.55087 -169.17938 -173.93883 20.465583 -20.644352 0 514100 -20.645028 -20.645028 0.22016748 1.0485885 -0.95605485 0.56796879 -20.645028 0 514200 -20.645038 -20.645038 0.41459331 0.33911026 0.71501799 0.18965168 -20.645038 0 514300 -20.645038 -20.645038 -0.16843269 0.049897566 -0.37467959 -0.18051604 -20.645038 0 514400 -20.645038 -20.645038 0.1164646 0.16457146 0.20225612 -0.017433774 -20.645038 0 514500 -20.645038 -20.645038 0.00035191119 0.00070578434 0.00060372791 -0.00025377867 -20.645038 0 514564 -20.645038 -20.645038 0.00058616422 0.00065641365 0.00067056934 0.00043150969 -20.645038 0 Loop time of 1.10107 on 1 procs for 568 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 = -20.6440996384 -20.645037935 -20.645037935 Force two-norm initial, final = 0.184233 1.32197e-06 Force max component initial, final = 0.177339 8.55938e-07 Final line search alpha, max atom move = 1 8.55938e-07 Iterations, force evaluations = 568 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8685 | 0.8685 | 0.8685 | 0.0 | 78.88 Neigh | 0.074337 | 0.074337 | 0.074337 | 0.0 | 6.75 Comm | 0.044728 | 0.044728 | 0.044728 | 0.0 | 4.06 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.09 Other | | 0.1123 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54250 ave 54250 max 54250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54250 Ave neighs/atom = 467.672 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514564 -20.635971 -20.635971 37.733966 -9.7237686 5.7062708 117.2194 -20.635971 0 514600 -20.636597 -20.636597 -6.2776192 1.9146194 -9.6583453 -11.089132 -20.636597 0 514700 -20.63663 -20.63663 1.8067226 1.3604652 -3.3719363 7.4316389 -20.63663 0 514800 -20.636645 -20.636645 -0.55001828 -1.2565009 0.59223322 -0.98578721 -20.636645 0 514900 -20.636645 -20.636645 0.10178657 -0.0030388917 0.11939313 0.18900549 -20.636645 0 515000 -20.636645 -20.636645 0.036813855 0.012525843 0.010344232 0.08757149 -20.636645 0 515100 -20.636645 -20.636645 -0.023621841 -0.02615612 -0.028408399 -0.016301005 -20.636645 0 515200 -20.636645 -20.636645 0.0037844525 0.012625706 0.011965163 -0.013237511 -20.636645 0 515300 -20.636645 -20.636645 0.00068667903 0.0018385981 -0.0012541672 0.0014756063 -20.636645 0 515400 -20.636645 -20.636645 0.00058787776 0.00061200748 0.00051360865 0.00063801715 -20.636645 0 515500 -20.636645 -20.636645 1.8284771e-05 1.6812117e-05 1.6427215e-05 2.1614982e-05 -20.636645 0 515600 -20.636645 -20.636645 1.5612004e-05 1.243732e-05 6.6505154e-06 2.7748178e-05 -20.636645 0 515621 -20.636645 -20.636645 -3.6156664e-09 -2.0623281e-08 8.809861e-10 8.8952952e-09 -20.636645 0 Loop time of 1.6229 on 1 procs for 1057 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6359710972 -20.636644934 -20.636644934 Force two-norm initial, final = 0.155447 3.48638e-09 Force max component initial, final = 0.14963 7.22737e-10 Final line search alpha, max atom move = 0.5 3.61369e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3548 | 1.3548 | 1.3548 | 0.0 | 83.48 Neigh | 0.030096 | 0.030096 | 0.030096 | 0.0 | 1.85 Comm | 0.061288 | 0.061288 | 0.061288 | 0.0 | 3.78 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.02 Modify | 0.0014324 | 0.0014324 | 0.0014324 | 0.0 | 0.09 Other | | 0.1749 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54270 ave 54270 max 54270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54270 Ave neighs/atom = 467.845 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 : 515621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515621 -20.629455 -20.629455 29.823202 -9.0110074 4.2997675 94.180845 -20.629455 0 515700 -20.629884 -20.629884 -4.7230394 -3.6236145 -4.3994781 -6.1460255 -20.629884 0 515800 -20.629897 -20.629897 -0.025846648 0.22694482 0.085768826 -0.39025359 -20.629897 0 515900 -20.629897 -20.629897 0.0011965034 -0.003601505 0.01102376 -0.0038327447 -20.629897 0 516000 -20.629897 -20.629897 9.7315048e-05 0.00020640315 0.00078080791 -0.00069526591 -20.629897 0 516100 -20.629897 -20.629897 0.00027112306 0.00031481955 0.00017041544 0.0003281342 -20.629897 0 516200 -20.629897 -20.629897 8.0709564e-07 -1.0135737e-06 -2.6212891e-06 6.0561498e-06 -20.629897 0 516300 -20.629897 -20.629897 -8.0365485e-08 -1.4200231e-08 -1.1362149e-07 -1.1327473e-07 -20.629897 0 516362 -20.629897 -20.629897 1.1001826e-08 1.8244162e-09 1.4160303e-08 1.7020758e-08 -20.629897 0 Loop time of 1.1662 on 1 procs for 741 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 = -20.6294552262 -20.6298974947 -20.6298974947 Force two-norm initial, final = 0.125015 2.87145e-11 Force max component initial, final = 0.120265 2.17348e-11 Final line search alpha, max atom move = 1 2.17348e-11 Iterations, force evaluations = 741 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96659 | 0.96659 | 0.96659 | 0.0 | 82.88 Neigh | 0.024816 | 0.024816 | 0.024816 | 0.0 | 2.13 Comm | 0.046278 | 0.046278 | 0.046278 | 0.0 | 3.97 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.02 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.09 Other | | 0.1272 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54250 ave 54250 max 54250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54250 Ave neighs/atom = 467.672 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 : 516362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516362 -20.624513 -20.624513 22.554035 -7.2012199 3.1850456 71.678279 -20.624513 0 516400 -20.624757 -20.624757 -1.5512975 -2.1794233 -4.0408261 1.5663569 -20.624757 0 516500 -20.624773 -20.624773 -0.014256073 0.063893939 -0.067840335 -0.038821823 -20.624773 0 516600 -20.624773 -20.624773 -0.017770427 -0.049549774 0.013456874 -0.01721838 -20.624773 0 516700 -20.624773 -20.624773 -0.0071816589 0.010615981 -0.031236447 -0.00092451022 -20.624773 0 516800 -20.624773 -20.624773 -0.0014487752 -0.00015133988 -0.00047412822 -0.0037208575 -20.624773 0 516900 -20.624773 -20.624773 2.5807132e-05 0.00023411718 0.00021828069 -0.00037497648 -20.624773 0 517000 -20.624773 -20.624773 0.00016978078 0.00037498321 0.00039688002 -0.00026252089 -20.624773 0 517067 -20.624773 -20.624773 -1.8615198e-08 -4.1935053e-07 4.8558718e-07 -1.2208225e-07 -20.624773 0 Loop time of 1.08859 on 1 procs for 705 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 = -20.6245132624 -20.6247726597 -20.6247726597 Force two-norm initial, final = 0.0951647 2.84748e-08 Force max component initial, final = 0.0915576 6.26486e-09 Final line search alpha, max atom move = 0.5 3.13243e-09 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90564 | 0.90564 | 0.90564 | 0.0 | 83.19 Neigh | 0.02018 | 0.02018 | 0.02018 | 0.0 | 1.85 Comm | 0.042451 | 0.042451 | 0.042451 | 0.0 | 3.90 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.09 Other | | 0.1191 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54217 ave 54217 max 54217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54217 Ave neighs/atom = 467.388 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 : 517067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517067 -20.621104 -20.621104 15.439139 -5.5524767 2.260846 49.609048 -20.621104 0 517100 -20.621223 -20.621223 -1.6292277 -3.1972034 -1.0841666 -0.60631294 -20.621223 0 517200 -20.621228 -20.621228 0.78556215 0.91090962 0.24952545 1.1962514 -20.621228 0 517300 -20.621229 -20.621229 0.63534746 0.61864416 0.67202217 0.61537605 -20.621229 0 517400 -20.62123 -20.62123 0.43827678 0.32002576 0.35285732 0.64194727 -20.62123 0 517500 -20.62123 -20.62123 0.046958547 0.043228596 -0.0025824512 0.1002295 -20.62123 0 517600 -20.62123 -20.62123 0.00042543287 -0.0001808034 -0.0015717021 0.0030288041 -20.62123 0 517613 -20.62123 -20.62123 -0.00018104546 -6.1099059e-05 -0.00024632596 -0.00023571135 -20.62123 0 Loop time of 0.823769 on 1 procs for 546 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 = -20.6211042869 -20.6212302951 -20.6212302951 Force two-norm initial, final = 0.0659285 8.75124e-07 Force max component initial, final = 0.0633823 3.14761e-07 Final line search alpha, max atom move = 1 3.14761e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69213 | 0.69213 | 0.69213 | 0.0 | 84.02 Neigh | 0.011196 | 0.011196 | 0.011196 | 0.0 | 1.36 Comm | 0.032697 | 0.032697 | 0.032697 | 0.0 | 3.97 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.10 Other | | 0.08675 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54241 ave 54241 max 54241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54241 Ave neighs/atom = 467.595 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 : 517613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517613 -20.619196 -20.619196 8.6272414 -2.8025326 1.21182 27.472437 -20.619196 0 517700 -20.619234 -20.619234 0.67848925 0.87358916 0.7505713 0.4113073 -20.619234 0 517800 -20.619236 -20.619236 0.32880111 0.33341696 0.077430043 0.57555633 -20.619236 0 517900 -20.619236 -20.619236 0.47593795 0.54770846 0.31536405 0.56474135 -20.619236 0 518000 -20.619237 -20.619237 0.04239077 -0.015747555 0.068054249 0.074865618 -20.619237 0 518100 -20.619237 -20.619237 0.011868885 0.014027665 -0.0012049274 0.022783916 -20.619237 0 518200 -20.619237 -20.619237 7.8173784e-06 3.1819845e-05 6.3733266e-06 -1.4741036e-05 -20.619237 0 518300 -20.619237 -20.619237 3.6889766e-07 1.8222092e-07 2.2155659e-06 -1.2910938e-06 -20.619237 0 518337 -20.619237 -20.619237 -4.5961804e-09 -4.2545014e-08 -1.2026035e-08 4.0782508e-08 -20.619237 0 Loop time of 1.04945 on 1 procs for 724 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 = -20.6191959846 -20.6192371877 -20.6192371877 Force two-norm initial, final = 0.036531 3.19043e-10 Force max component initial, final = 0.0351055 6.24521e-11 Final line search alpha, max atom move = 0.5 3.12261e-11 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89117 | 0.89117 | 0.89117 | 0.0 | 84.92 Neigh | 0.0066726 | 0.0066726 | 0.0066726 | 0.0 | 0.64 Comm | 0.039618 | 0.039618 | 0.039618 | 0.0 | 3.78 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.09 Other | | 0.1108 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54234 ave 54234 max 54234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54234 Ave neighs/atom = 467.534 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 : 518337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518337 -20.618765 -20.618765 2.5661557 0.24989932 0.45424195 6.9943259 -20.618765 0 518400 -20.618769 -20.618769 -0.24752526 0.022492628 -0.40431142 -0.36075699 -20.618769 0 518500 -20.61877 -20.61877 -0.10200597 -0.18762016 -0.068184462 -0.050213299 -20.61877 0 518600 -20.61877 -20.61877 -0.12645086 -0.23303118 -0.095213827 -0.051107567 -20.61877 0 518700 -20.61877 -20.61877 0.004482749 0.0017360433 -0.0011739162 0.01288612 -20.61877 0 518800 -20.61877 -20.61877 0.0097939643 0.010168347 0.011520853 0.0076926927 -20.61877 0 518890 -20.61877 -20.61877 -0.00023138808 -0.00083032536 -0.00078003548 0.0009161966 -20.61877 0 Loop time of 0.872611 on 1 procs for 553 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 = -20.618765354 -20.6187696022 -20.6187696022 Force two-norm initial, final = 0.00942542 1.92602e-06 Force max component initial, final = 0.00893847 1.17087e-06 Final line search alpha, max atom move = 1 1.17087e-06 Iterations, force evaluations = 553 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72645 | 0.72645 | 0.72645 | 0.0 | 83.25 Neigh | 0.0018229 | 0.0018229 | 0.0018229 | 0.0 | 0.21 Comm | 0.034402 | 0.034402 | 0.034402 | 0.0 | 3.94 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.10 Other | | 0.1089 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54235 ave 54235 max 54235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54235 Ave neighs/atom = 467.543 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 : 518890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518890 -20.619811 -20.619811 -4.562152 1.1725484 -0.56198984 -14.297015 -20.619811 0 518900 -20.61982 -20.61982 0.83987453 -0.82559579 2.2874555 1.0577639 -20.61982 0 519000 -20.619823 -20.619823 0.012548754 -0.076919919 0.32123933 -0.20667315 -20.619823 0 519100 -20.619823 -20.619823 -0.0024501593 -0.014511691 0.019274979 -0.012113766 -20.619823 0 519200 -20.619823 -20.619823 -0.0092852019 -0.015104804 -0.0024236774 -0.010327125 -20.619823 0 519272 -20.619823 -20.619823 1.1252283e-05 -1.5395944e-05 1.7357538e-05 3.1795256e-05 -20.619823 0 Loop time of 0.607618 on 1 procs for 382 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6198109602 -20.6198233223 -20.6198233223 Force two-norm initial, final = 0.0190093 7.86261e-07 Force max component initial, final = 0.0182715 2.35938e-07 Final line search alpha, max atom move = 0.5 1.17969e-07 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5093 | 0.5093 | 0.5093 | 0.0 | 83.82 Neigh | 0.0026131 | 0.0026131 | 0.0026131 | 0.0 | 0.43 Comm | 0.020522 | 0.020522 | 0.020522 | 0.0 | 3.38 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.07 Other | | 0.07462 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54259 ave 54259 max 54259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54259 Ave neighs/atom = 467.75 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 : 519272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519272 -20.622341 -20.622341 -10.423996 4.0623145 -1.3915797 -33.942723 -20.622341 0 519300 -20.622402 -20.622402 -0.99192871 2.7215911 -3.5041545 -2.1932228 -20.622402 0 519400 -20.622406 -20.622406 0.32413182 0.054115064 0.28273116 0.63554924 -20.622406 0 519500 -20.622406 -20.622406 -0.036561092 0.084889879 -0.080308117 -0.11426504 -20.622406 0 519600 -20.622406 -20.622406 0.025134158 -0.025795643 0.038539343 0.062658773 -20.622406 0 519700 -20.622406 -20.622406 -0.0045937123 -0.012042162 -0.0072215389 0.0054825643 -20.622406 0 519800 -20.622406 -20.622406 0.024422789 0.025217959 0.012571474 0.035478932 -20.622406 0 519900 -20.622406 -20.622406 0.00035606495 0.0011020518 0.00079078914 -0.00082464608 -20.622406 0 520000 -20.622406 -20.622406 3.0241408e-05 0.00041463323 -0.00021795718 -0.00010595183 -20.622406 0 520006 -20.622406 -20.622406 0.00027555381 -3.3637432e-06 0.00055432225 0.00027570291 -20.622406 0 Loop time of 1.10257 on 1 procs for 734 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 = -20.6223414566 -20.6224063055 -20.6224063055 Force two-norm initial, final = 0.0451671 9.71871e-07 Force max component initial, final = 0.0433764 7.08311e-07 Final line search alpha, max atom move = 1 7.08311e-07 Iterations, force evaluations = 734 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92798 | 0.92798 | 0.92798 | 0.0 | 84.17 Neigh | 0.013093 | 0.013093 | 0.013093 | 0.0 | 1.19 Comm | 0.042911 | 0.042911 | 0.042911 | 0.0 | 3.89 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.02 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.09 Other | | 0.1174 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54223 ave 54223 max 54223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54223 Ave neighs/atom = 467.44 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 : 520006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520006 -20.626382 -20.626382 -16.759332 5.6164159 -2.2638113 -53.630599 -20.626382 0 520100 -20.62654 -20.62654 -0.83160685 -0.61729244 -1.557276 -0.3202521 -20.62654 0 520200 -20.626542 -20.626542 0.62791328 0.61514993 -0.14424804 1.412838 -20.626542 0 520300 -20.626543 -20.626543 0.29101922 0.22013319 -0.02827557 0.68120002 -20.626543 0 520400 -20.626544 -20.626544 -0.51920838 -0.83727092 -0.34759285 -0.37276136 -20.626544 0 520500 -20.626544 -20.626544 -0.0015914001 -0.0011740614 -0.0024592305 -0.0011409083 -20.626544 0 520600 -20.626544 -20.626544 -3.1251137e-06 -1.0965643e-06 -2.2365257e-06 -6.0422512e-06 -20.626544 0 520674 -20.626544 -20.626544 -6.1156694e-08 -2.0302158e-07 -7.1959686e-08 9.1511186e-08 -20.626544 0 Loop time of 1.03159 on 1 procs for 668 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 = -20.6263819488 -20.6265435295 -20.6265435295 Force two-norm initial, final = 0.0712113 3.7589e-10 Force max component initial, final = 0.0685282 2.59364e-10 Final line search alpha, max atom move = 1 2.59364e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8635 | 0.8635 | 0.8635 | 0.0 | 83.71 Neigh | 0.016451 | 0.016451 | 0.016451 | 0.0 | 1.59 Comm | 0.041703 | 0.041703 | 0.041703 | 0.0 | 4.04 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.10 Other | | 0.1087 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54239 ave 54239 max 54239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54239 Ave neighs/atom = 467.578 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 : 520674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520674 -20.631971 -20.631971 -23.190566 6.4274279 -3.320274 -72.678851 -20.631971 0 520700 -20.632239 -20.632239 -11.827131 -21.245914 -14.423912 0.1884312 -20.632239 0 520800 -20.632273 -20.632273 0.1774932 -0.31735064 0.23367703 0.61615322 -20.632273 0 520900 -20.632273 -20.632273 0.22323673 0.41276886 0.19193874 0.065002606 -20.632273 0 521000 -20.632273 -20.632273 -0.0014338275 0.00046771485 0.0010763356 -0.005845533 -20.632273 0 521100 -20.632273 -20.632273 -0.0017581338 -0.0051223977 0.0021804011 -0.0023324048 -20.632273 0 521200 -20.632273 -20.632273 -0.00083883957 -0.0011279372 -0.0013746272 -1.3954272e-05 -20.632273 0 521224 -20.632273 -20.632273 -0.00071096676 -0.00022824825 -0.00018886232 -0.0017157897 -20.632273 0 Loop time of 0.891734 on 1 procs for 550 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 = -20.6319714866 -20.6322729094 -20.6322729094 Force two-norm initial, final = 0.0963733 2.70266e-06 Force max component initial, final = 0.0928503 2.19199e-06 Final line search alpha, max atom move = 1 2.19199e-06 Iterations, force evaluations = 550 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73236 | 0.73236 | 0.73236 | 0.0 | 82.13 Neigh | 0.028125 | 0.028125 | 0.028125 | 0.0 | 3.15 Comm | 0.035064 | 0.035064 | 0.035064 | 0.0 | 3.93 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.03 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.09 Other | | 0.09514 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54300 ave 54300 max 54300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54300 Ave neighs/atom = 468.103 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 : 521224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521224 -20.63915 -20.63915 -29.294141 7.8248297 -4.4776785 -91.229576 -20.63915 0 521300 -20.639626 -20.639626 -0.0121519 -0.15784748 0.3221145 -0.20072272 -20.639626 0 521400 -20.63963 -20.63963 -0.74786351 -1.0979083 -1.5770699 0.43138768 -20.63963 0 521500 -20.639631 -20.639631 -0.29459478 0.3409344 -0.58213109 -0.64258766 -20.639631 0 521600 -20.639632 -20.639632 -0.13252196 -0.12947438 -0.12473069 -0.14336081 -20.639632 0 521700 -20.639632 -20.639632 -0.01286675 -0.019756508 -0.0014907923 -0.017352949 -20.639632 0 521800 -20.639632 -20.639632 -0.00012359355 -0.00029095043 6.8316821e-05 -0.00014814703 -20.639632 0 521900 -20.639632 -20.639632 -1.068115e-05 -1.1395143e-05 -2.3575283e-05 2.9269769e-06 -20.639632 0 521962 -20.639632 -20.639632 -4.4013659e-07 -3.6081251e-06 -1.1246713e-06 3.4123866e-06 -20.639632 0 Loop time of 1.12941 on 1 procs for 738 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 = -20.6391496297 -20.6396319036 -20.6396319036 Force two-norm initial, final = 0.120953 6.92118e-09 Force max component initial, final = 0.11652 4.60667e-09 Final line search alpha, max atom move = 1 4.60667e-09 Iterations, force evaluations = 738 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94039 | 0.94039 | 0.94039 | 0.0 | 83.26 Neigh | 0.022945 | 0.022945 | 0.022945 | 0.0 | 2.03 Comm | 0.045569 | 0.045569 | 0.045569 | 0.0 | 4.03 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.02 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.10 Other | | 0.1191 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54292 ave 54292 max 54292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54292 Ave neighs/atom = 468.034 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 : 521962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521962 -20.647942 -20.647942 -34.975705 8.3773038 -5.0906212 -108.2138 -20.647942 0 522000 -20.648588 -20.648588 -1.3313899 -0.81830224 -1.6749461 -1.5009214 -20.648588 0 522100 -20.648639 -20.648639 -0.16013413 -0.46695384 0.05783603 -0.071284591 -20.648639 0 522200 -20.648639 -20.648639 -0.0020686561 0.14199805 0.0044728015 -0.15267682 -20.648639 0 522300 -20.648639 -20.648639 -0.0016142298 0.0042921878 -0.0040670351 -0.0050678421 -20.648639 0 522400 -20.648639 -20.648639 0.013808523 0.028589038 0.0087154581 0.004121072 -20.648639 0 522500 -20.648639 -20.648639 -0.0048616766 -0.0031040539 -0.0077362041 -0.0037447718 -20.648639 0 522545 -20.648639 -20.648639 0.001292145 0.0038082906 0.00031132125 -0.00024317683 -20.648639 0 Loop time of 0.947811 on 1 procs for 583 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 = -20.6479422103 -20.648639414 -20.648639414 Force two-norm initial, final = 0.143409 4.93508e-06 Force max component initial, final = 0.138167 4.86027e-06 Final line search alpha, max atom move = 1 4.86027e-06 Iterations, force evaluations = 583 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77504 | 0.77504 | 0.77504 | 0.0 | 81.77 Neigh | 0.027159 | 0.027159 | 0.027159 | 0.0 | 2.87 Comm | 0.04031 | 0.04031 | 0.04031 | 0.0 | 4.25 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.09 Other | | 0.1043 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54328 ave 54328 max 54328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54328 Ave neighs/atom = 468.345 Neighbor list builds = 27 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 : 522545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522545 -20.658323 -20.658323 -40.287777 8.597694 -5.4790163 -123.98201 -20.658323 0 522600 -20.659212 -20.659212 2.9421932 0.48550689 4.6935426 3.64753 -20.659212 0 522700 -20.659251 -20.659251 0.0029902209 -0.05057193 0.21765875 -0.15811616 -20.659251 0 522800 -20.659251 -20.659251 0.021737785 -0.016900885 0.089420446 -0.0073062052 -20.659251 0 522900 -20.659251 -20.659251 0.0079198734 0.0077423264 0.010596659 0.0054206349 -20.659251 0 522966 -20.659251 -20.659251 0.0057052988 0.00040051695 0.012135088 0.0045802918 -20.659251 0 Loop time of 0.717475 on 1 procs for 421 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 = -20.6583232504 -20.6592511477 -20.6592511477 Force two-norm initial, final = 0.1642 1.68334e-05 Force max component initial, final = 0.158238 1.54819e-05 Final line search alpha, max atom move = 1 1.54819e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56839 | 0.56839 | 0.56839 | 0.0 | 79.22 Neigh | 0.045383 | 0.045383 | 0.045383 | 0.0 | 6.33 Comm | 0.029176 | 0.029176 | 0.029176 | 0.0 | 4.07 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.09 Other | | 0.07372 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54366 ave 54366 max 54366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54366 Ave neighs/atom = 468.672 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 : 522966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522966 -20.670131 -20.670131 -44.574894 7.895621 -5.8689231 -135.75138 -20.670131 0 523000 -20.671154 -20.671154 -7.6757943 6.8609737 -29.495713 -0.39264316 -20.671154 0 523100 -20.67127 -20.67127 0.81427531 0.032362551 1.2646844 1.145779 -20.67127 0 523200 -20.671272 -20.671272 0.22625416 0.0075932683 0.35871004 0.31245918 -20.671272 0 523300 -20.671272 -20.671272 0.043851189 -0.083641555 0.32832405 -0.11312893 -20.671272 0 523400 -20.671273 -20.671273 0.0093948717 -0.0059432133 0.028077813 0.0060500158 -20.671273 0 523500 -20.671273 -20.671273 -0.00075047911 0.014711208 -0.011460039 -0.0055026059 -20.671273 0 523600 -20.671273 -20.671273 -5.2575217e-05 -0.0002482768 -3.691033e-05 0.00012746148 -20.671273 0 523626 -20.671273 -20.671273 0.00052898522 0.0010654038 0.0001732209 0.00034833099 -20.671273 0 Loop time of 1.09691 on 1 procs for 660 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 = -20.6701308628 -20.6712725333 -20.6712725333 Force two-norm initial, final = 0.179754 1.45234e-06 Force max component initial, final = 0.173183 1.3584e-06 Final line search alpha, max atom move = 1 1.3584e-06 Iterations, force evaluations = 660 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89245 | 0.89245 | 0.89245 | 0.0 | 81.36 Neigh | 0.043327 | 0.043327 | 0.043327 | 0.0 | 3.95 Comm | 0.045386 | 0.045386 | 0.045386 | 0.0 | 4.14 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.02 Modify | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 0.11 Other | | 0.1143 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54413 ave 54413 max 54413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54413 Ave neighs/atom = 469.078 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 : 523626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523626 -20.682969 -20.682969 -47.150734 6.474147 -5.2915445 -142.6348 -20.682969 0 523700 -20.684225 -20.684225 -0.46242419 2.4774805 -4.5251464 0.66039334 -20.684225 0 523800 -20.684255 -20.684255 0.00025557404 0.49622867 -0.082085644 -0.4133763 -20.684255 0 523900 -20.684255 -20.684255 0.058410706 0.15614406 -0.23447925 0.2535673 -20.684255 0 524000 -20.684255 -20.684255 -0.012638636 -0.047430105 0.0011042567 0.00840994 -20.684255 0 524064 -20.684255 -20.684255 0.00015873999 -6.764895e-05 0.00010652575 0.00043734315 -20.684255 0 Loop time of 0.704857 on 1 procs for 438 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 = -20.6829692976 -20.6842552285 -20.6842552285 Force two-norm initial, final = 0.188769 7.86929e-07 Force max component initial, final = 0.181878 5.57697e-07 Final line search alpha, max atom move = 0.5 2.78849e-07 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56164 | 0.56164 | 0.56164 | 0.0 | 79.68 Neigh | 0.042662 | 0.042662 | 0.042662 | 0.0 | 6.05 Comm | 0.028417 | 0.028417 | 0.028417 | 0.0 | 4.03 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.09 Other | | 0.0714 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54453 ave 54453 max 54453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54453 Ave neighs/atom = 469.422 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 : 524064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524064 -20.696087 -20.696087 -46.737842 3.8695211 -4.0317632 -140.05128 -20.696087 0 524100 -20.697272 -20.697272 -2.7197345 -1.5378133 -6.0057493 -0.61564101 -20.697272 0 524200 -20.697352 -20.697352 -3.3637961 -4.277421 1.8967923 -7.7107597 -20.697352 0 524300 -20.697354 -20.697354 0.17282157 0.15897834 0.40271609 -0.043229704 -20.697354 0 524400 -20.697355 -20.697355 0.035580666 0.0085045973 0.088912642 0.0093247575 -20.697355 0 524477 -20.697355 -20.697355 8.8727435e-05 5.1988172e-05 9.7499477e-05 0.00011669466 -20.697355 0 Loop time of 0.680524 on 1 procs for 413 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 = -20.6960874193 -20.6973545139 -20.6973545139 Force two-norm initial, final = 0.185339 6.29407e-07 Force max component initial, final = 0.178495 1.60687e-07 Final line search alpha, max atom move = 0.5 8.03435e-08 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53154 | 0.53154 | 0.53154 | 0.0 | 78.11 Neigh | 0.056405 | 0.056405 | 0.056405 | 0.0 | 8.29 Comm | 0.025918 | 0.025918 | 0.025918 | 0.0 | 3.81 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.07 Other | | 0.06607 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54489 ave 54489 max 54489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54489 Ave neighs/atom = 469.733 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 : 524477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524477 -20.708194 -20.708194 -42.847923 -0.53289542 -2.0855238 -125.92535 -20.708194 0 524500 -20.709118 -20.709118 4.159304 6.7570487 1.6228909 4.0979724 -20.709118 0 524600 -20.70921 -20.70921 4.5399139 6.6813693 7.3597419 -0.42136957 -20.70921 0 524700 -20.709217 -20.709217 -0.28664194 -1.2528463 1.9542488 -1.5613284 -20.709217 0 524800 -20.709219 -20.709219 -0.063370744 -0.3985432 0.16832702 0.040103949 -20.709219 0 524900 -20.70922 -20.70922 0.12169298 0.23758933 0.087130411 0.04035921 -20.70922 0 525000 -20.70922 -20.70922 0.00032859431 0.0001174021 0.0002933918 0.00057498903 -20.70922 0 525100 -20.70922 -20.70922 -4.7817701e-05 -0.00021428264 -4.0614444e-05 0.00011144398 -20.70922 0 525170 -20.70922 -20.70922 7.0887129e-07 1.0652251e-06 4.827199e-06 -3.7658103e-06 -20.70922 0 Loop time of 1.26977 on 1 procs for 693 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.708194245 -20.7092195639 -20.7092195639 Force two-norm initial, final = 0.166583 8.95543e-09 Force max component initial, final = 0.160415 6.14704e-09 Final line search alpha, max atom move = 1 6.14704e-09 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.058 | 1.058 | 1.058 | 0.0 | 83.32 Neigh | 0.025704 | 0.025704 | 0.025704 | 0.0 | 2.02 Comm | 0.059398 | 0.059398 | 0.059398 | 0.0 | 4.68 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.02 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.07 Other | | 0.1256 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54521 ave 54521 max 54521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54521 Ave neighs/atom = 470.009 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 : 525170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525170 -20.717497 -20.717497 -32.371954 -5.1806523 2.2161087 -94.151319 -20.717497 0 525200 -20.718009 -20.718009 -3.2216894 -10.023637 6.1598349 -5.8012667 -20.718009 0 525300 -20.718062 -20.718062 4.1374936 3.0475001 1.026665 8.3383158 -20.718062 0 525400 -20.718071 -20.718071 -0.1195956 -0.42493905 -0.17115426 0.23730652 -20.718071 0 525500 -20.718071 -20.718071 0.015277286 0.12263552 -0.043332736 -0.033470928 -20.718071 0 525600 -20.718071 -20.718071 -0.029920057 -0.046268301 -0.012639426 -0.030852445 -20.718071 0 525700 -20.718071 -20.718071 -0.0014030144 -0.0021583614 -0.00071407596 -0.0013366059 -20.718071 0 525732 -20.718071 -20.718071 -0.00026299619 0.00015624352 -0.0018299952 0.00088476305 -20.718071 0 Loop time of 0.899426 on 1 procs for 562 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 = -20.7174966857 -20.7180710303 -20.7180710303 Force two-norm initial, final = 0.124844 2.7249e-06 Force max component initial, final = 0.119889 2.32957e-06 Final line search alpha, max atom move = 1 2.32957e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72131 | 0.72131 | 0.72131 | 0.0 | 80.20 Neigh | 0.047832 | 0.047832 | 0.047832 | 0.0 | 5.32 Comm | 0.03661 | 0.03661 | 0.03661 | 0.0 | 4.07 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.09 Other | | 0.09266 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54525 ave 54525 max 54525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54525 Ave neighs/atom = 470.043 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 : 525732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525732 -20.722117 -20.722117 -16.04596 -10.529868 7.3464341 -44.954445 -20.722117 0 525800 -20.722257 -20.722257 0.64444686 0.68389902 -0.020186478 1.269628 -20.722257 0 525900 -20.722259 -20.722259 -0.13382562 -0.41812186 -0.061273321 0.077918324 -20.722259 0 526000 -20.722259 -20.722259 -0.0015775531 -0.0056828812 -0.0023036947 0.0032539167 -20.722259 0 526100 -20.722259 -20.722259 2.7211917e-05 0.00032412375 -0.0013016756 0.0010591877 -20.722259 0 Loop time of 0.533042 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 = -20.722117433 -20.7222592859 -20.7222592859 Force two-norm initial, final = 0.061978 2.53344e-06 Force max component initial, final = 0.0572265 1.65672e-06 Final line search alpha, max atom move = 1 1.65672e-06 Iterations, force evaluations = 368 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44246 | 0.44246 | 0.44246 | 0.0 | 83.01 Neigh | 0.016583 | 0.016583 | 0.016583 | 0.0 | 3.11 Comm | 0.019312 | 0.019312 | 0.019312 | 0.0 | 3.62 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.07 Other | | 0.05418 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54566 ave 54566 max 54566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54566 Ave neighs/atom = 470.397 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 : 526100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526100 -20.721076 -20.721076 3.9317536 -15.043346 13.175511 13.663096 -20.721076 0 526200 -20.721105 -20.721105 -0.16282676 -0.29187942 -0.32382808 0.12722723 -20.721105 0 526300 -20.721105 -20.721105 -0.039043623 -0.2486208 0.095969977 0.035519951 -20.721105 0 526400 -20.721105 -20.721105 -0.025938837 -0.088539428 0.0056082565 0.00511466 -20.721105 0 526500 -20.721105 -20.721105 -0.0016552896 -0.0026340647 -0.0031304742 0.00079867011 -20.721105 0 526600 -20.721105 -20.721105 -0.0010552452 -0.0014534551 -0.00059747693 -0.0011148035 -20.721105 0 526700 -20.721105 -20.721105 0.00012946633 0.00026220139 6.4358059e-05 6.1839536e-05 -20.721105 0 526782 -20.721105 -20.721105 -5.6569532e-05 -8.7181619e-05 -5.3221421e-05 -2.9305557e-05 -20.721105 0 Loop time of 1.02966 on 1 procs for 682 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 = -20.7210757798 -20.7211050612 -20.7211050612 Force two-norm initial, final = 0.0318287 1.37192e-07 Force max component initial, final = 0.0191474 1.1098e-07 Final line search alpha, max atom move = 1 1.1098e-07 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87775 | 0.87775 | 0.87775 | 0.0 | 85.25 Neigh | 0.0017979 | 0.0017979 | 0.0017979 | 0.0 | 0.17 Comm | 0.039355 | 0.039355 | 0.039355 | 0.0 | 3.82 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.09 Other | | 0.1097 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54561 ave 54561 max 54561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54561 Ave neighs/atom = 470.353 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 : 526782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526782 -20.715031 -20.715031 23.072788 -17.98263 18.334946 68.866047 -20.715031 0 526800 -20.715269 -20.715269 6.739488 3.3287793 7.8287143 9.0609704 -20.715269 0 526900 -20.715309 -20.715309 -0.066045778 -0.044300704 -0.034263105 -0.11957353 -20.715309 0 527000 -20.71531 -20.71531 -0.032578266 -0.064075782 -0.084314666 0.05065565 -20.71531 0 527100 -20.71531 -20.71531 -0.13768565 -0.10984403 -0.15420943 -0.1490035 -20.71531 0 527200 -20.71531 -20.71531 -0.001969371 0.0075173294 -0.0073693105 -0.0060561317 -20.71531 0 527300 -20.71531 -20.71531 0.012837183 0.010848419 0.019254032 0.0084090979 -20.71531 0 527400 -20.71531 -20.71531 4.0935229e-05 -3.7874358e-06 -1.2718048e-05 0.00013931117 -20.71531 0 527500 -20.71531 -20.71531 4.9453263e-07 3.2799245e-05 0.00013701874 -0.00016833439 -20.71531 0 527600 -20.71531 -20.71531 -2.5997132e-06 -3.3390844e-06 -1.2365245e-06 -3.2235307e-06 -20.71531 0 527699 -20.71531 -20.71531 2.6839049e-08 3.7412062e-08 5.4228699e-10 4.2562798e-08 -20.71531 0 Loop time of 1.4406 on 1 procs for 917 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 = -20.7150311697 -20.7153096406 -20.7153096406 Force two-norm initial, final = 0.0969527 7.25339e-11 Force max component initial, final = 0.0876564 5.41732e-11 Final line search alpha, max atom move = 1 5.41732e-11 Iterations, force evaluations = 917 1831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2084 | 1.2084 | 1.2084 | 0.0 | 83.88 Neigh | 0.013784 | 0.013784 | 0.013784 | 0.0 | 0.96 Comm | 0.058334 | 0.058334 | 0.058334 | 0.0 | 4.05 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.02 Modify | 0.001416 | 0.001416 | 0.001416 | 0.0 | 0.10 Other | | 0.1583 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54531 ave 54531 max 54531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54531 Ave neighs/atom = 470.095 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 : 527699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527699 -20.705885 -20.705885 36.195814 -19.256258 20.890695 106.953 -20.705885 0 527700 -20.705918 -20.705918 -24.406804 -33.419669 -21.870051 -17.930692 -20.705918 0 527800 -20.706504 -20.706504 -0.79637488 0.019221748 0.2226146 -2.630961 -20.706504 0 527900 -20.70651 -20.70651 -0.1557251 0.042955516 -0.46278483 -0.047345978 -20.70651 0 528000 -20.70651 -20.70651 0.092519953 0.10407848 0.064449644 0.10903173 -20.70651 0 528100 -20.70651 -20.70651 -0.0049564797 -0.0052309049 -0.004686928 -0.0049516062 -20.70651 0 528200 -20.70651 -20.70651 0.00017341559 0.00037529554 0.00042730909 -0.00028235787 -20.70651 0 528300 -20.70651 -20.70651 7.5199652e-05 5.0738886e-05 -3.9062027e-05 0.0002139221 -20.70651 0 528400 -20.70651 -20.70651 -1.115098e-05 -7.9005204e-06 -1.0277383e-05 -1.5275036e-05 -20.70651 0 528405 -20.70651 -20.70651 -6.4347253e-09 6.9550286e-07 -9.5677507e-07 2.4196803e-07 -20.70651 0 Loop time of 1.08642 on 1 procs for 706 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 = -20.7058847431 -20.70650961 -20.70650961 Force two-norm initial, final = 0.146143 9.91889e-09 Force max component initial, final = 0.136161 2.20001e-09 Final line search alpha, max atom move = 0.5 1.1e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90257 | 0.90257 | 0.90257 | 0.0 | 83.08 Neigh | 0.027124 | 0.027124 | 0.027124 | 0.0 | 2.50 Comm | 0.042622 | 0.042622 | 0.042622 | 0.0 | 3.92 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.09 Other | | 0.1129 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54513 ave 54513 max 54513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54513 Ave neighs/atom = 469.94 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 : 528405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528405 -20.695583 -20.695583 42.687739 -19.261828 21.06141 126.26364 -20.695583 0 528500 -20.696413 -20.696413 -0.86153857 -1.5957213 0.46761144 -1.4565059 -20.696413 0 528600 -20.696416 -20.696416 -0.14435923 -0.23831143 -0.08557226 -0.10919401 -20.696416 0 528700 -20.696416 -20.696416 -0.18827498 -0.18315903 -0.30714194 -0.074523966 -20.696416 0 528800 -20.696417 -20.696417 -0.0069746705 0.082430184 -0.0872566 -0.016097596 -20.696417 0 528900 -20.696417 -20.696417 0.00018556342 -0.0034833008 0.00097042556 0.0030695655 -20.696417 0 528945 -20.696417 -20.696417 -7.0581917e-05 -2.2743198e-05 -6.5437827e-05 -0.00012356473 -20.696417 0 Loop time of 0.890264 on 1 procs for 540 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 = -20.6955834795 -20.6964169033 -20.6964169033 Force two-norm initial, final = 0.17091 2.19126e-07 Force max component initial, final = 0.160793 1.57346e-07 Final line search alpha, max atom move = 1 1.57346e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70696 | 0.70696 | 0.70696 | 0.0 | 79.41 Neigh | 0.056508 | 0.056508 | 0.056508 | 0.0 | 6.35 Comm | 0.035832 | 0.035832 | 0.035832 | 0.0 | 4.02 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.09 Other | | 0.08997 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54446 ave 54446 max 54446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54446 Ave neighs/atom = 469.362 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 : 528945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528945 -20.685523 -20.685523 42.676783 -18.439953 19.427875 127.04243 -20.685523 0 529000 -20.68633 -20.68633 1.8394686 3.522895 0.9918087 1.0037023 -20.68633 0 529100 -20.686359 -20.686359 -0.096000021 0.10102556 -0.21184537 -0.17718025 -20.686359 0 529200 -20.686359 -20.686359 -0.097156751 -0.072293678 -0.10296271 -0.11621386 -20.686359 0 529300 -20.686359 -20.686359 0.061553812 0.05888485 0.052871408 0.072905179 -20.686359 0 529400 -20.686359 -20.686359 0.00077943556 -0.00094528324 0.0018490112 0.0014345788 -20.686359 0 529500 -20.686359 -20.686359 0.00020685053 0.00075691394 -0.00024402319 0.00010766084 -20.686359 0 529510 -20.686359 -20.686359 3.1416988e-05 3.0902863e-05 0.00089431821 -0.00083097011 -20.686359 0 Loop time of 0.872726 on 1 procs for 565 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 = -20.6855230894 -20.6863591393 -20.6863591393 Force two-norm initial, final = 0.171481 1.55985e-06 Force max component initial, final = 0.161842 1.13963e-06 Final line search alpha, max atom move = 1 1.13963e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71826 | 0.71826 | 0.71826 | 0.0 | 82.30 Neigh | 0.027342 | 0.027342 | 0.027342 | 0.0 | 3.13 Comm | 0.035243 | 0.035243 | 0.035243 | 0.0 | 4.04 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.10 Other | | 0.09084 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54341 ave 54341 max 54341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54341 Ave neighs/atom = 468.457 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 : 529510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529510 -20.676442 -20.676442 39.801291 -16.084638 16.762683 118.72583 -20.676442 0 529600 -20.677155 -20.677155 -1.6022019 -3.7101268 -0.65041952 -0.44605939 -20.677155 0 529700 -20.677157 -20.677157 -0.032353005 -0.037187622 0.022442073 -0.082313466 -20.677157 0 529800 -20.677157 -20.677157 -0.0010344695 0.026849349 -0.011225983 -0.018726774 -20.677157 0 529900 -20.677157 -20.677157 0.069995681 0.050541437 0.10044389 0.059001712 -20.677157 0 530000 -20.677157 -20.677157 0.0074212922 0.013080863 -0.059664742 0.068847755 -20.677157 0 530100 -20.677157 -20.677157 -0.011289755 -0.019231595 -0.0053304153 -0.0093072561 -20.677157 0 530200 -20.677157 -20.677157 -0.00014445438 0.00075745164 -0.00057820661 -0.00061260817 -20.677157 0 530300 -20.677157 -20.677157 2.1015136e-06 -2.3133613e-06 4.946587e-06 3.671315e-06 -20.677157 0 530350 -20.677157 -20.677157 7.4021791e-06 4.0515344e-06 1.4931098e-05 3.2239054e-06 -20.677157 0 Loop time of 1.30357 on 1 procs for 840 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 = -20.6764419778 -20.6771571566 -20.6771571566 Force two-norm initial, final = 0.159663 2.02648e-08 Force max component initial, final = 0.151303 1.90337e-08 Final line search alpha, max atom move = 1 1.90337e-08 Iterations, force evaluations = 840 1677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0866 | 1.0866 | 1.0866 | 0.0 | 83.36 Neigh | 0.022223 | 0.022223 | 0.022223 | 0.0 | 1.70 Comm | 0.053378 | 0.053378 | 0.053378 | 0.0 | 4.09 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.02 Modify | 0.001214 | 0.001214 | 0.001214 | 0.0 | 0.09 Other | | 0.1399 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54261 ave 54261 max 54261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54261 Ave neighs/atom = 467.767 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 : 530350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530350 -20.668746 -20.668746 34.051021 -13.474114 13.975209 101.65197 -20.668746 0 530400 -20.669261 -20.669261 0.19943696 -3.7885581 0.85723444 3.5296345 -20.669261 0 530500 -20.669277 -20.669277 0.068685967 -0.096203623 0.23818715 0.064074368 -20.669277 0 530600 -20.669277 -20.669277 0.19316336 0.21972642 0.031018317 0.32874534 -20.669277 0 530700 -20.669277 -20.669277 0.015340307 0.015599034 0.014035398 0.01638649 -20.669277 0 530800 -20.669277 -20.669277 5.7360288e-05 -5.6680568e-05 5.8330288e-05 0.00017043114 -20.669277 0 530880 -20.669277 -20.669277 0.00019560032 9.3818773e-05 0.00056634768 -7.336549e-05 -20.669277 0 Loop time of 0.848129 on 1 procs for 530 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 = -20.6687462111 -20.669276862 -20.669276862 Force two-norm initial, final = 0.136619 7.43406e-07 Force max component initial, final = 0.129589 7.22191e-07 Final line search alpha, max atom move = 1 7.22191e-07 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69186 | 0.69186 | 0.69186 | 0.0 | 81.57 Neigh | 0.028573 | 0.028573 | 0.028573 | 0.0 | 3.37 Comm | 0.035627 | 0.035627 | 0.035627 | 0.0 | 4.20 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.10 Other | | 0.09111 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54189 ave 54189 max 54189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54189 Ave neighs/atom = 467.147 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 : 530880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530880 -20.662593 -20.662593 27.364497 -10.751247 10.903826 81.940911 -20.662593 0 530900 -20.662893 -20.662893 4.4788861 -5.1106796 6.7792286 11.768109 -20.662893 0 531000 -20.66294 -20.66294 0.079100489 0.20660263 0.017798701 0.01290014 -20.66294 0 531100 -20.662941 -20.662941 0.021885233 -0.072619693 0.260817 -0.12254161 -20.662941 0 531200 -20.662941 -20.662941 0.040470827 0.0074942834 0.083912327 0.030005872 -20.662941 0 531300 -20.662941 -20.662941 -0.0030865585 0.00046011255 -0.00024030208 -0.009479486 -20.662941 0 531400 -20.662941 -20.662941 0.001657099 0.005610773 0.0015912457 -0.0022307216 -20.662941 0 531500 -20.662941 -20.662941 0.0013897067 0.00094293119 0.0015848611 0.0016413277 -20.662941 0 531600 -20.662941 -20.662941 6.910455e-05 -0.0001052678 0.00010357097 0.00020901048 -20.662941 0 531700 -20.662941 -20.662941 9.2433441e-07 1.3713895e-06 2.154497e-06 -7.5288324e-07 -20.662941 0 531800 -20.662941 -20.662941 1.6365496e-08 2.4335714e-08 1.3843734e-08 1.0917039e-08 -20.662941 0 531804 -20.662941 -20.662941 6.5076964e-09 -2.1462349e-08 3.0729819e-08 1.0255619e-08 -20.662941 0 Loop time of 1.65711 on 1 procs for 924 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.662592547 -20.6629405263 -20.6629405263 Force two-norm initial, final = 0.110032 5.39316e-11 Force max component initial, final = 0.104493 3.91962e-11 Final line search alpha, max atom move = 1 3.91962e-11 Iterations, force evaluations = 924 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3663 | 1.3663 | 1.3663 | 0.0 | 82.45 Neigh | 0.03112 | 0.03112 | 0.03112 | 0.0 | 1.88 Comm | 0.065034 | 0.065034 | 0.065034 | 0.0 | 3.92 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.02 Modify | 0.0014498 | 0.0014498 | 0.0014498 | 0.0 | 0.09 Other | | 0.1929 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54166 ave 54166 max 54166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54166 Ave neighs/atom = 466.948 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 : 531804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531804 -20.658051 -20.658051 19.837087 -8.7054509 7.7707474 60.445964 -20.658051 0 531900 -20.65824 -20.65824 -0.55823866 -0.56831222 -0.8102319 -0.29617188 -20.65824 0 532000 -20.658241 -20.658241 -0.52637482 -0.55596708 -1.0893804 0.066223051 -20.658241 0 532100 -20.658244 -20.658244 -0.04356204 -0.27120445 0.046529798 0.093988536 -20.658244 0 532192 -20.658244 -20.658244 0.0064572556 0.0034910452 0.0093018032 0.0065789184 -20.658244 0 Loop time of 0.608859 on 1 procs for 388 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 = -20.6580514067 -20.6582439507 -20.6582439507 Force two-norm initial, final = 0.0812626 1.59432e-05 Force max component initial, final = 0.0771016 1.18669e-05 Final line search alpha, max atom move = 1 1.18669e-05 Iterations, force evaluations = 388 775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50178 | 0.50178 | 0.50178 | 0.0 | 82.41 Neigh | 0.018193 | 0.018193 | 0.018193 | 0.0 | 2.99 Comm | 0.025414 | 0.025414 | 0.025414 | 0.0 | 4.17 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.10 Other | | 0.06274 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54194 ave 54194 max 54194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54194 Ave neighs/atom = 467.19 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 : 532192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532192 -20.655143 -20.655143 13.136122 -5.1860359 5.0752689 39.519133 -20.655143 0 532200 -20.655197 -20.655197 -3.2264988 -1.8729484 -9.6211869 1.814639 -20.655197 0 532300 -20.655225 -20.655225 0.21422256 0.49083321 0.14331907 0.0085153975 -20.655225 0 532400 -20.655225 -20.655225 -0.016219585 0.019629295 -0.11926399 0.050975942 -20.655225 0 532500 -20.655225 -20.655225 -0.0074898288 -0.018602103 0.00043231732 -0.0042997004 -20.655225 0 532600 -20.655225 -20.655225 -0.00039161347 -0.00025851773 -0.00029243555 -0.00062388713 -20.655225 0 532700 -20.655225 -20.655225 -1.5878355e-05 -5.3863536e-05 -5.2492175e-05 5.8720646e-05 -20.655225 0 532800 -20.655225 -20.655225 -4.1981032e-06 -4.4416873e-07 -7.7740888e-06 -4.376052e-06 -20.655225 0 532815 -20.655225 -20.655225 8.5095183e-07 9.3401584e-08 -1.6412177e-06 4.1006716e-06 -20.655225 0 Loop time of 0.958431 on 1 procs for 623 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 = -20.6551431388 -20.6552252771 -20.6552252771 Force two-norm initial, final = 0.0529974 5.66258e-09 Force max component initial, final = 0.050418 5.23156e-09 Final line search alpha, max atom move = 1 5.23156e-09 Iterations, force evaluations = 623 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79372 | 0.79372 | 0.79372 | 0.0 | 82.81 Neigh | 0.023451 | 0.023451 | 0.023451 | 0.0 | 2.45 Comm | 0.038579 | 0.038579 | 0.038579 | 0.0 | 4.03 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.09 Other | | 0.1016 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54126 ave 54126 max 54126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54126 Ave neighs/atom = 466.603 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 : 532815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532815 -20.653875 -20.653875 5.4307654 -2.5075887 2.1897992 16.610086 -20.653875 0 532900 -20.653892 -20.653892 0.38230293 0.53973136 0.094161188 0.51301623 -20.653892 0 533000 -20.653893 -20.653893 0.162218 0.55216234 0.23957292 -0.30508128 -20.653893 0 533100 -20.653893 -20.653893 0.094676953 0.017869311 0.17158261 0.094578938 -20.653893 0 533200 -20.653893 -20.653893 0.00029189122 0.0055658694 -0.010124828 0.0054346327 -20.653893 0 533300 -20.653893 -20.653893 -0.00058685088 2.3908211e-05 0.00023447528 -0.0020189361 -20.653893 0 533400 -20.653893 -20.653893 0.00014691806 0.00017983244 -0.00086955835 0.0011304801 -20.653893 0 533500 -20.653893 -20.653893 -0.00038006249 -0.00022265965 -0.00044686602 -0.0004706618 -20.653893 0 533521 -20.653893 -20.653893 -2.2668549e-07 2.2199524e-06 -1.8971202e-06 -1.0028887e-06 -20.653893 0 Loop time of 1.03387 on 1 procs for 706 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 = -20.6538753028 -20.6538928734 -20.6538928734 Force two-norm initial, final = 0.0224839 3.59762e-07 Force max component initial, final = 0.0211936 9.52038e-08 Final line search alpha, max atom move = 0.5 4.76019e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87759 | 0.87759 | 0.87759 | 0.0 | 84.88 Neigh | 0.0037341 | 0.0037341 | 0.0037341 | 0.0 | 0.36 Comm | 0.040252 | 0.040252 | 0.040252 | 0.0 | 3.89 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.10 Other | | 0.1111 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54147 ave 54147 max 54147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54147 Ave neighs/atom = 466.784 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 : 533521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533521 -20.654242 -20.654242 -1.4590593 0.48870197 -0.69603138 -4.1698484 -20.654242 0 533600 -20.654245 -20.654245 0.072841493 -0.28204222 0.087540129 0.41302657 -20.654245 0 533700 -20.654245 -20.654245 -0.072829951 -0.10232908 -0.057438926 -0.058721845 -20.654245 0 533800 -20.654245 -20.654245 -0.0012319734 -0.0013977656 -0.0023818611 8.370648e-05 -20.654245 0 533872 -20.654245 -20.654245 -0.0036600218 -0.0041822339 -0.0052355814 -0.0015622502 -20.654245 0 Loop time of 0.53119 on 1 procs for 351 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 = -20.6542423999 -20.654245369 -20.654245369 Force two-norm initial, final = 0.00595765 1.06719e-05 Force max component initial, final = 0.0053208 6.68061e-06 Final line search alpha, max atom move = 1 6.68061e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4492 | 0.4492 | 0.4492 | 0.0 | 84.56 Neigh | 0.0023019 | 0.0023019 | 0.0023019 | 0.0 | 0.43 Comm | 0.021378 | 0.021378 | 0.021378 | 0.0 | 4.02 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.10 Other | | 0.05769 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54144 ave 54144 max 54144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54144 Ave neighs/atom = 466.759 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 : 533872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533872 -20.656241 -20.656241 -8.2236516 3.6135132 -3.1874052 -25.097063 -20.656241 0 533900 -20.656274 -20.656274 -1.1967109 -2.0326958 -0.5651543 -0.99228262 -20.656274 0 534000 -20.656277 -20.656277 -0.017311551 0.01423092 -0.80698572 0.74082015 -20.656277 0 534100 -20.656277 -20.656277 -0.027653461 0.016259627 0.22895268 -0.32817269 -20.656277 0 534200 -20.656277 -20.656277 0.072558708 0.13984681 0.0021316843 0.075697625 -20.656277 0 534300 -20.656277 -20.656277 -0.050512585 -0.0043902505 -0.041825218 -0.10532229 -20.656277 0 534400 -20.656277 -20.656277 -0.00016321997 -5.5985857e-05 -0.00034465062 -8.9023442e-05 -20.656277 0 534500 -20.656277 -20.656277 -6.8182452e-07 -8.1770263e-07 -7.1494284e-07 -5.128281e-07 -20.656277 0 534600 -20.656277 -20.656277 -5.0454559e-08 -7.8157275e-08 -7.1144577e-08 -2.0618257e-09 -20.656277 0 534700 -20.656277 -20.656277 -2.7054164e-08 -7.2632535e-08 -5.7329167e-08 4.879921e-08 -20.656277 0 534779 -20.656277 -20.656277 7.1294867e-09 1.6988048e-08 1.2866123e-08 -8.4657105e-09 -20.656277 0 Loop time of 1.3635 on 1 procs for 907 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6562411007 -20.6562773915 -20.6562773915 Force two-norm initial, final = 0.0337439 2.97906e-11 Force max component initial, final = 0.0320238 2.16747e-11 Final line search alpha, max atom move = 1 2.16747e-11 Iterations, force evaluations = 907 1813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1551 | 1.1551 | 1.1551 | 0.0 | 84.72 Neigh | 0.0091767 | 0.0091767 | 0.0091767 | 0.0 | 0.67 Comm | 0.052578 | 0.052578 | 0.052578 | 0.0 | 3.86 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.07 Other | | 0.1454 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54183 ave 54183 max 54183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54183 Ave neighs/atom = 467.095 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 : 534779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534779 -20.659874 -20.659874 -14.691314 6.6852674 -5.6945654 -45.064645 -20.659874 0 534800 -20.659977 -20.659977 0.81247902 -3.6881975 9.5121818 -3.3865473 -20.659977 0 534900 -20.659989 -20.659989 0.10199632 0.12170995 0.21903203 -0.034753012 -20.659989 0 535000 -20.659989 -20.659989 0.043453449 0.12422632 -0.0015905113 0.0077245418 -20.659989 0 535100 -20.65999 -20.65999 0.062812558 0.11044337 0.03603623 0.041958074 -20.65999 0 535200 -20.65999 -20.65999 -0.0091900459 0.014265543 -0.043414913 0.0015792324 -20.65999 0 535300 -20.65999 -20.65999 -5.3091537e-07 0.00016911238 -0.00050951758 0.00033881245 -20.65999 0 535369 -20.65999 -20.65999 0.0006237381 0.00088812866 -0.00047802437 0.00146111 -20.65999 0 Loop time of 0.902789 on 1 procs for 590 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 = -20.6598740825 -20.6599895236 -20.6599895236 Force two-norm initial, final = 0.0605647 2.27443e-06 Force max component initial, final = 0.0574976 1.86423e-06 Final line search alpha, max atom move = 1 1.86423e-06 Iterations, force evaluations = 590 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76359 | 0.76359 | 0.76359 | 0.0 | 84.58 Neigh | 0.0060244 | 0.0060244 | 0.0060244 | 0.0 | 0.67 Comm | 0.036089 | 0.036089 | 0.036089 | 0.0 | 4.00 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.09 Other | | 0.09603 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54195 ave 54195 max 54195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54195 Ave neighs/atom = 467.198 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 : 535369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535369 -20.66513 -20.66513 -21.051921 8.3867507 -8.0245663 -63.517947 -20.66513 0 535400 -20.66535 -20.66535 1.151899 1.5224396 1.7225878 0.21066968 -20.66535 0 535500 -20.665365 -20.665365 -0.60199068 -0.55628944 0.15197066 -1.4016533 -20.665365 0 535600 -20.665365 -20.665365 -0.13288952 -0.21451698 -0.33177052 0.14761892 -20.665365 0 535700 -20.665365 -20.665365 -0.014801545 0.029607625 -0.10514616 0.031133897 -20.665365 0 535800 -20.665365 -20.665365 0.011669839 -0.019246828 -0.0027513993 0.057007744 -20.665365 0 535900 -20.665365 -20.665365 0.0016332267 0.0026951388 0.0032193496 -0.0010148084 -20.665365 0 536000 -20.665365 -20.665365 -0.00019090292 -0.00012422405 -7.9550742e-05 -0.00036893398 -20.665365 0 536075 -20.665365 -20.665365 -2.6599926e-08 7.1298366e-06 -4.7907599e-06 -2.4188765e-06 -20.665365 0 Loop time of 1.08402 on 1 procs for 706 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6651299367 -20.6653652612 -20.6653652612 Force two-norm initial, final = 0.0852271 3.85927e-08 Force max component initial, final = 0.0810298 9.09329e-09 Final line search alpha, max atom move = 0.5 4.54665e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89962 | 0.89962 | 0.89962 | 0.0 | 82.99 Neigh | 0.025837 | 0.025837 | 0.025837 | 0.0 | 2.38 Comm | 0.043464 | 0.043464 | 0.043464 | 0.0 | 4.01 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.10 Other | | 0.1138 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54246 ave 54246 max 54246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54246 Ave neighs/atom = 467.638 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 : 536075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536075 -20.671964 -20.671964 -27.01514 10.527909 -10.541555 -81.031775 -20.671964 0 536100 -20.672321 -20.672321 -1.7608133 -0.91229943 -1.8241789 -2.5459616 -20.672321 0 536200 -20.672352 -20.672352 -0.115547 -0.15094809 0.14464798 -0.3403409 -20.672352 0 536300 -20.672352 -20.672352 0.27592855 0.15083078 0.079824508 0.59713035 -20.672352 0 536400 -20.672352 -20.672352 -0.032876415 -0.18792467 0.036088503 0.053206918 -20.672352 0 536500 -20.672352 -20.672352 -0.0020536922 -0.00213569 -0.0024934592 -0.0015319273 -20.672352 0 536600 -20.672352 -20.672352 1.2136595e-05 7.3270872e-05 -0.0002652159 0.00022835482 -20.672352 0 536609 -20.672352 -20.672352 -0.00034796296 -0.000251832 -0.00038872743 -0.00040332944 -20.672352 0 Loop time of 0.835755 on 1 procs for 534 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 = -20.6719636285 -20.6723519791 -20.6723519791 Force two-norm initial, final = 0.108734 7.88806e-07 Force max component initial, final = 0.10335 5.14426e-07 Final line search alpha, max atom move = 1 5.14426e-07 Iterations, force evaluations = 534 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6905 | 0.6905 | 0.6905 | 0.0 | 82.62 Neigh | 0.023356 | 0.023356 | 0.023356 | 0.0 | 2.79 Comm | 0.03178 | 0.03178 | 0.03178 | 0.0 | 3.80 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.08 Other | | 0.08927 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54319 ave 54319 max 54319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54319 Ave neighs/atom = 468.267 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 : 536609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536609 -20.680259 -20.680259 -31.696295 12.976781 -12.574972 -95.490695 -20.680259 0 536700 -20.680803 -20.680803 2.3480148 5.792765 1.528137 -0.2768577 -20.680803 0 536800 -20.680812 -20.680812 -0.12326094 -0.082752873 -0.13709024 -0.14993971 -20.680812 0 536900 -20.680812 -20.680812 -0.043285829 -0.023629904 -0.078499829 -0.027727756 -20.680812 0 537000 -20.680813 -20.680813 0.18487237 0.25795054 0.24013596 0.056530614 -20.680813 0 537100 -20.680813 -20.680813 0.010842677 0.0097082096 0.0072214467 0.015598374 -20.680813 0 537200 -20.680813 -20.680813 0.00032978613 0.00069719884 -0.00065977004 0.0009519296 -20.680813 0 537300 -20.680813 -20.680813 0.00086647151 0.00088876415 0.001404627 0.00030602338 -20.680813 0 537310 -20.680813 -20.680813 6.8920672e-05 0.00011341464 0.00012010429 -2.6756917e-05 -20.680813 0 Loop time of 1.17687 on 1 procs for 701 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6802590484 -20.6808125343 -20.6808125343 Force two-norm initial, final = 0.128303 3.61326e-07 Force max component initial, final = 0.121758 1.53099e-07 Final line search alpha, max atom move = 1 1.53099e-07 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97614 | 0.97614 | 0.97614 | 0.0 | 82.94 Neigh | 0.029937 | 0.029937 | 0.029937 | 0.0 | 2.54 Comm | 0.056232 | 0.056232 | 0.056232 | 0.0 | 4.78 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0012252 | 0.0012252 | 0.0012252 | 0.0 | 0.10 Other | | 0.1131 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54357 ave 54357 max 54357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54357 Ave neighs/atom = 468.595 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 : 537310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537310 -20.689747 -20.689747 -35.812056 14.594944 -15.153217 -106.87789 -20.689747 0 537400 -20.690445 -20.690445 0.92027314 0.90299933 0.91285563 0.94496448 -20.690445 0 537500 -20.690448 -20.690448 0.059211672 0.08070014 0.13775629 -0.040821409 -20.690448 0 537600 -20.690448 -20.690448 -0.019037113 -0.17984978 0.0099406334 0.11279781 -20.690448 0 537700 -20.690448 -20.690448 -0.071906841 -0.068279442 -0.057789238 -0.089651843 -20.690448 0 537800 -20.690448 -20.690448 0.012818926 -0.022529922 0.037478098 0.023508603 -20.690448 0 537900 -20.690448 -20.690448 0.0080457411 0.023341388 -0.0090138045 0.0098096401 -20.690448 0 537989 -20.690448 -20.690448 -0.0019905188 0.0023178842 -0.0066502452 -0.0016391953 -20.690448 0 Loop time of 1.08575 on 1 procs for 679 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6897465765 -20.6904480413 -20.6904480413 Force two-norm initial, final = 0.143779 9.42918e-06 Force max component initial, final = 0.136233 8.47428e-06 Final line search alpha, max atom move = 1 8.47428e-06 Iterations, force evaluations = 679 1357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87667 | 0.87667 | 0.87667 | 0.0 | 80.74 Neigh | 0.059279 | 0.059279 | 0.059279 | 0.0 | 5.46 Comm | 0.041712 | 0.041712 | 0.041712 | 0.0 | 3.84 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.10 Other | | 0.1068 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54321 ave 54321 max 54321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54321 Ave neighs/atom = 468.284 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 : 537989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537989 -20.699883 -20.699883 -37.668569 15.755458 -17.159569 -111.6016 -20.699883 0 538000 -20.700504 -20.700504 -4.7927808 -3.3025571 -4.5996672 -6.4761182 -20.700504 0 538100 -20.700654 -20.700654 0.32956027 3.8669347 -0.22307239 -2.6551815 -20.700654 0 538200 -20.700658 -20.700658 0.035839642 0.16740971 -0.30366181 0.24377102 -20.700658 0 538300 -20.700658 -20.700658 -0.20310662 -0.29054914 -0.453169 0.13439828 -20.700658 0 538400 -20.700658 -20.700658 0.0017811385 0.032222712 -0.054636336 0.02775704 -20.700658 0 538500 -20.700658 -20.700658 0.00029185981 0.00040483503 0.00010163254 0.00036911186 -20.700658 0 538600 -20.700658 -20.700658 7.9121476e-05 0.00014192998 2.8559877e-05 6.6874574e-05 -20.700658 0 538654 -20.700658 -20.700658 -2.0405935e-05 -7.3944634e-06 -3.0949665e-05 -2.2873677e-05 -20.700658 0 Loop time of 1.02881 on 1 procs for 665 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 = -20.6998829623 -20.7006582415 -20.7006582415 Force two-norm initial, final = 0.150467 5.71015e-08 Force max component initial, final = 0.142204 3.94248e-08 Final line search alpha, max atom move = 1 3.94248e-08 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84086 | 0.84086 | 0.84086 | 0.0 | 81.73 Neigh | 0.038479 | 0.038479 | 0.038479 | 0.0 | 3.74 Comm | 0.040103 | 0.040103 | 0.040103 | 0.0 | 3.90 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.03 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.08 Other | | 0.1083 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54441 ave 54441 max 54441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54441 Ave neighs/atom = 469.319 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 : 538654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538654 -20.709727 -20.709727 -35.77454 16.525513 -18.19778 -105.65135 -20.709727 0 538700 -20.710392 -20.710392 2.4658346 6.932502 -0.74363849 1.2086402 -20.710392 0 538800 -20.71043 -20.71043 0.14991372 0.18109328 0.43024555 -0.16159767 -20.71043 0 538900 -20.71043 -20.71043 -0.060886561 -0.1136418 -0.022642032 -0.046375854 -20.71043 0 539000 -20.71043 -20.71043 -0.0008515949 -0.0047878938 0.0038086989 -0.0015755898 -20.71043 0 539100 -20.71043 -20.71043 0.0004976323 0.00010144381 8.2965377e-05 0.0013084877 -20.71043 0 539164 -20.71043 -20.71043 -0.00080645334 -0.00050186992 -0.00046439528 -0.0014530948 -20.71043 0 Loop time of 0.804627 on 1 procs for 510 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 = -20.7097268775 -20.7104302185 -20.7104302185 Force two-norm initial, final = 0.143167 2.07924e-06 Force max component initial, final = 0.134572 1.85099e-06 Final line search alpha, max atom move = 1 1.85099e-06 Iterations, force evaluations = 510 1019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64305 | 0.64305 | 0.64305 | 0.0 | 79.92 Neigh | 0.044226 | 0.044226 | 0.044226 | 0.0 | 5.50 Comm | 0.033079 | 0.033079 | 0.033079 | 0.0 | 4.11 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.10 Other | | 0.08333 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54441 ave 54441 max 54441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54441 Ave neighs/atom = 469.319 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 : 539164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539164 -20.717791 -20.717791 -28.728175 16.278611 -18.134258 -84.328877 -20.717791 0 539200 -20.718224 -20.718224 7.6255011 -0.573068 9.6712516 13.77832 -20.718224 0 539300 -20.718248 -20.718248 0.05488619 0.12995308 -0.17333904 0.20804452 -20.718248 0 539400 -20.718249 -20.718249 0.099206441 0.16614621 -0.03153064 0.16300376 -20.718249 0 539500 -20.718249 -20.718249 0.0099058567 -0.0098156694 -0.033303729 0.072836969 -20.718249 0 539600 -20.718249 -20.718249 -0.018103659 -0.050290979 0.024801564 -0.028821561 -20.718249 0 539700 -20.718249 -20.718249 0.002319778 0.015012379 -0.016222347 0.0081693022 -20.718249 0 539800 -20.718249 -20.718249 0.00093857537 -0.0022411565 0.0059917969 -0.00093491427 -20.718249 0 539900 -20.718249 -20.718249 0.00014139471 -0.00026503707 0.00071437392 -2.5152721e-05 -20.718249 0 540000 -20.718249 -20.718249 3.4222125e-06 1.2792008e-05 1.3444537e-05 -1.5969907e-05 -20.718249 0 540100 -20.718249 -20.718249 5.6097423e-06 8.8606398e-06 5.1934105e-06 2.7751765e-06 -20.718249 0 540200 -20.718249 -20.718249 2.6932555e-06 1.8851689e-06 2.5476189e-06 3.6469788e-06 -20.718249 0 540300 -20.718249 -20.718249 -5.7839421e-08 -6.0712841e-08 -1.2079532e-07 7.9899009e-09 -20.718249 0 540400 -20.718249 -20.718249 -7.6945e-09 1.1714821e-08 -3.3362671e-08 -1.4356502e-09 -20.718249 0 540405 -20.718249 -20.718249 3.8833463e-09 -1.4340216e-09 7.5888281e-09 5.4952323e-09 -20.718249 0 Loop time of 1.8644 on 1 procs for 1241 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 = -20.7177909418 -20.7182486347 -20.7182486347 Force two-norm initial, final = 0.115861 1.38305e-11 Force max component initial, final = 0.107377 9.66138e-12 Final line search alpha, max atom move = 1 9.66138e-12 Iterations, force evaluations = 1241 2479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5691 | 1.5691 | 1.5691 | 0.0 | 84.16 Neigh | 0.018344 | 0.018344 | 0.018344 | 0.0 | 0.98 Comm | 0.074313 | 0.074313 | 0.074313 | 0.0 | 3.99 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.02 Modify | 0.0018361 | 0.0018361 | 0.0018361 | 0.0 | 0.10 Other | | 0.2004 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54421 ave 54421 max 54421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54421 Ave neighs/atom = 469.147 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540405 -20.722207 -20.722207 -14.973596 15.814027 -15.694579 -45.040236 -20.722207 0 540500 -20.722345 -20.722345 -0.60538405 -2.4308351 1.0121376 -0.39745465 -20.722345 0 540600 -20.722348 -20.722348 0.4050881 1.0591465 0.15910025 -0.0029824211 -20.722348 0 540700 -20.722349 -20.722349 0.18269641 -0.12312276 0.37993738 0.29127461 -20.722349 0 540800 -20.722349 -20.722349 0.0054794391 0.0077996848 0.0099554419 -0.0013168095 -20.722349 0 540900 -20.722349 -20.722349 0.0050923969 0.0078774511 0.013805886 -0.0064061462 -20.722349 0 541000 -20.722349 -20.722349 0.0045807082 0.0066558319 0.010408394 -0.0033221007 -20.722349 0 541100 -20.722349 -20.722349 0.0056275453 0.0083684276 0.0098480711 -0.0013338626 -20.722349 0 541200 -20.722349 -20.722349 -0.00015410402 -7.7489292e-05 -0.00026039576 -0.00012442699 -20.722349 0 541300 -20.722349 -20.722349 -1.4537606e-05 -2.4030318e-05 6.1601947e-07 -2.0198521e-05 -20.722349 0 541395 -20.722349 -20.722349 -2.2521245e-09 -7.0285053e-09 -3.0662483e-08 3.0934614e-08 -20.722349 0 Loop time of 1.56074 on 1 procs for 990 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 = -20.7222071291 -20.7223491945 -20.7223491945 Force two-norm initial, final = 0.0662282 8.99749e-11 Force max component initial, final = 0.0573352 3.93807e-11 Final line search alpha, max atom move = 1 3.93807e-11 Iterations, force evaluations = 990 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3014 | 1.3014 | 1.3014 | 0.0 | 83.39 Neigh | 0.015889 | 0.015889 | 0.015889 | 0.0 | 1.02 Comm | 0.061914 | 0.061914 | 0.061914 | 0.0 | 3.97 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.02 Modify | 0.0015216 | 0.0015216 | 0.0015216 | 0.0 | 0.10 Other | | 0.1797 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54477 ave 54477 max 54477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54477 Ave neighs/atom = 469.629 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 : 541395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541395 -20.721343 -20.721343 3.8191503 13.053235 -11.80305 10.207266 -20.721343 0 541400 -20.721359 -20.721359 -1.6627689 -1.3900915 -4.9099651 1.3117501 -20.721359 0 541500 -20.721367 -20.721367 0.17773446 0.15441223 0.381971 -0.0031798619 -20.721367 0 541600 -20.721367 -20.721367 0.083595263 0.082182607 0.097441066 0.071162117 -20.721367 0 541700 -20.721367 -20.721367 0.012076501 0.03992744 -0.0065035713 0.0028056348 -20.721367 0 541800 -20.721367 -20.721367 -0.046598261 -0.060564484 -0.012785113 -0.066445187 -20.721367 0 541900 -20.721367 -20.721367 0.00135649 -0.0029623551 0.0037900453 0.0032417798 -20.721367 0 542000 -20.721367 -20.721367 -5.950915e-05 -0.00045864976 0.0004277149 -0.00014759259 -20.721367 0 542100 -20.721367 -20.721367 -6.4273517e-08 4.7406687e-07 -1.7644994e-07 -4.9043747e-07 -20.721367 0 542101 -20.721367 -20.721367 -6.4273517e-08 4.7406687e-07 -1.7644994e-07 -4.9043747e-07 -20.721367 0 Loop time of 1.0419 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7213427196 -20.7213674217 -20.7213674217 Force two-norm initial, final = 0.0269146 4.33109e-08 Force max component initial, final = 0.0166143 8.96208e-09 Final line search alpha, max atom move = 0.5 4.48104e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88271 | 0.88271 | 0.88271 | 0.0 | 84.72 Neigh | 0.0070341 | 0.0070341 | 0.0070341 | 0.0 | 0.68 Comm | 0.039836 | 0.039836 | 0.039836 | 0.0 | 3.82 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.03 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.09 Other | | 0.1111 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54504 ave 54504 max 54504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54504 Ave neighs/atom = 469.862 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 : 542101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542101 -20.714828 -20.714828 25.328584 9.5450314 -5.813814 72.254535 -20.714828 0 542200 -20.715137 -20.715137 0.22987093 -0.56112621 0.14587267 1.1048663 -20.715137 0 542300 -20.715138 -20.715138 0.46426072 0.062781122 0.58364491 0.74635613 -20.715138 0 542400 -20.715138 -20.715138 0.27306857 0.01032486 0.39014397 0.41873689 -20.715138 0 542500 -20.715139 -20.715139 -0.019046005 -0.058295111 -0.023371708 0.024528804 -20.715139 0 542600 -20.715139 -20.715139 -0.0014770623 0.0076492076 0.0034238664 -0.015504261 -20.715139 0 542700 -20.715139 -20.715139 -0.00017371875 0.00144315 -0.0016969758 -0.00026733045 -20.715139 0 542754 -20.715139 -20.715139 -4.6639924e-06 -1.635309e-05 -1.7985253e-05 2.0346366e-05 -20.715139 0 Loop time of 1.03939 on 1 procs for 653 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 = -20.7148283882 -20.7151388061 -20.7151388061 Force two-norm initial, final = 0.0969157 9.1136e-08 Force max component initial, final = 0.0919691 2.58966e-08 Final line search alpha, max atom move = 1 2.58966e-08 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83827 | 0.83827 | 0.83827 | 0.0 | 80.65 Neigh | 0.023978 | 0.023978 | 0.023978 | 0.0 | 2.31 Comm | 0.054303 | 0.054303 | 0.054303 | 0.0 | 5.22 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.10 Other | | 0.1216 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54473 ave 54473 max 54473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54473 Ave neighs/atom = 469.595 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 : 542754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542754 -20.703982 -20.703982 43.410262 3.964577 0.20217637 126.06403 -20.703982 0 542800 -20.704791 -20.704791 -1.5592617 -1.4546168 -1.2567661 -1.9664023 -20.704791 0 542900 -20.704832 -20.704832 -0.070205653 0.33565603 -1.0820981 0.53582506 -20.704832 0 543000 -20.704833 -20.704833 -0.81774286 -1.2585003 -1.0005162 -0.19421207 -20.704833 0 543100 -20.704834 -20.704834 0.28449448 0.034782489 0.43680059 0.38190035 -20.704834 0 543200 -20.704835 -20.704835 -0.00076545259 -0.0015442968 0.014947201 -0.015699262 -20.704835 0 543300 -20.704835 -20.704835 0.00016161314 -0.00071221927 0.00064920382 0.00054785488 -20.704835 0 543352 -20.704835 -20.704835 1.2015799e-05 1.3228597e-05 2.8385871e-05 -5.5670716e-06 -20.704835 0 Loop time of 0.936056 on 1 procs for 598 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 = -20.7039818398 -20.7048347141 -20.7048347141 Force two-norm initial, final = 0.166957 6.58137e-08 Force max component initial, final = 0.160494 3.61503e-08 Final line search alpha, max atom move = 0.5 1.80752e-08 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7602 | 0.7602 | 0.7602 | 0.0 | 81.21 Neigh | 0.037671 | 0.037671 | 0.037671 | 0.0 | 4.02 Comm | 0.038748 | 0.038748 | 0.038748 | 0.0 | 4.14 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.09 Other | | 0.09834 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54477 ave 54477 max 54477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54477 Ave neighs/atom = 469.629 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 : 543352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543352 -20.690943 -20.690943 54.395144 -1.0440013 4.1694291 160.06 -20.690943 0 543400 -20.692211 -20.692211 -1.4029416 -0.77267544 -2.2202212 -1.2159281 -20.692211 0 543500 -20.692255 -20.692255 0.10870661 0.28799606 0.2110936 -0.17296983 -20.692255 0 543600 -20.692256 -20.692256 -0.0010295373 -0.027390458 0.072200474 -0.047898627 -20.692256 0 543700 -20.692256 -20.692256 0.012802005 0.016257915 -0.063259788 0.085407888 -20.692256 0 543800 -20.692256 -20.692256 0.00027092969 -0.00039559064 0.00012368627 0.0010846934 -20.692256 0 543900 -20.692256 -20.692256 -0.00018731364 -0.00016047597 -0.00024308546 -0.00015837948 -20.692256 0 544000 -20.692256 -20.692256 2.2805035e-06 4.7057088e-06 6.4289183e-06 -4.2931166e-06 -20.692256 0 544021 -20.692256 -20.692256 -3.7173452e-06 -5.8873705e-06 -8.8439486e-06 3.5792834e-06 -20.692256 0 Loop time of 1.05307 on 1 procs for 669 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 = -20.6909432528 -20.692256141 -20.692256141 Force two-norm initial, final = 0.211819 1.43125e-08 Force max component initial, final = 0.203846 1.12678e-08 Final line search alpha, max atom move = 1 1.12678e-08 Iterations, force evaluations = 669 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86747 | 0.86747 | 0.86747 | 0.0 | 82.38 Neigh | 0.028794 | 0.028794 | 0.028794 | 0.0 | 2.73 Comm | 0.046141 | 0.046141 | 0.046141 | 0.0 | 4.38 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.02 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.09 Other | | 0.1095 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54459 ave 54459 max 54459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54459 Ave neighs/atom = 469.474 Neighbor list builds = 29 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 : 544021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544021 -20.677556 -20.677556 57.565247 -6.3605634 6.2985645 172.75774 -20.677556 0 544100 -20.679032 -20.679032 -0.47298123 -0.37481842 -0.3924526 -0.65167268 -20.679032 0 544200 -20.679043 -20.679043 0.10107437 -0.75627568 0.67546649 0.3840323 -20.679043 0 544300 -20.679044 -20.679044 0.11626272 0.048313918 -0.2279684 0.52844263 -20.679044 0 544400 -20.679044 -20.679044 -0.010911031 -0.01022285 -0.0020558014 -0.020454442 -20.679044 0 544464 -20.679044 -20.679044 0.0034471186 0.0073221646 0.0060106806 -0.0029914893 -20.679044 0 Loop time of 0.738329 on 1 procs for 443 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 = -20.6775561521 -20.6790436738 -20.6790436738 Force two-norm initial, final = 0.228761 1.30951e-05 Force max component initial, final = 0.220116 9.33507e-06 Final line search alpha, max atom move = 1 9.33507e-06 Iterations, force evaluations = 443 885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60379 | 0.60379 | 0.60379 | 0.0 | 81.78 Neigh | 0.032569 | 0.032569 | 0.032569 | 0.0 | 4.41 Comm | 0.029273 | 0.029273 | 0.029273 | 0.0 | 3.96 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.09 Other | | 0.07189 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54469 ave 54469 max 54469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54469 Ave neighs/atom = 469.56 Neighbor list builds = 31 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544464 -20.664924 -20.664924 56.30707 -9.0113032 7.039299 170.89321 -20.664924 0 544500 -20.66627 -20.66627 4.1148249 3.9175606 1.8578714 6.5690427 -20.66627 0 544600 -20.666344 -20.666344 -0.14236754 -0.071341219 -0.31497877 -0.040782641 -20.666344 0 544700 -20.666345 -20.666345 0.0057799976 0.0071570508 -0.016477827 0.026660769 -20.666345 0 544800 -20.666345 -20.666345 0.072190307 0.08036838 0.079494586 0.056707957 -20.666345 0 544900 -20.666345 -20.666345 0.012859726 0.024177283 0.014882695 -0.00048080041 -20.666345 0 545000 -20.666345 -20.666345 0.00013735998 0.00027143533 0.00036221301 -0.0002215684 -20.666345 0 545038 -20.666345 -20.666345 2.8070326e-05 -1.6659412e-06 -1.2323462e-05 9.8200382e-05 -20.666345 0 Loop time of 0.893472 on 1 procs for 574 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6649238132 -20.6663453123 -20.6663453123 Force two-norm initial, final = 0.2263 1.58088e-07 Force max component initial, final = 0.217846 1.25175e-07 Final line search alpha, max atom move = 1 1.25175e-07 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71996 | 0.71996 | 0.71996 | 0.0 | 80.58 Neigh | 0.043527 | 0.043527 | 0.043527 | 0.0 | 4.87 Comm | 0.036726 | 0.036726 | 0.036726 | 0.0 | 4.11 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.10 Other | | 0.09217 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54404 ave 54404 max 54404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54404 Ave neighs/atom = 469 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 : 545038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545038 -20.661392 -20.661392 20.034297 4.4002865 -5.4877697 61.190375 -20.661392 0 545100 -20.661584 -20.661584 -0.99377463 -1.8145258 1.7264932 -2.8932913 -20.661584 0 545200 -20.661588 -20.661588 0.087643947 0.058005441 0.35402708 -0.14910068 -20.661588 0 545300 -20.661588 -20.661588 -0.013793975 -0.011493503 -0.0048309321 -0.025057491 -20.661588 0 545393 -20.661588 -20.661588 -1.0772801e-05 -4.0111991e-05 5.2313041e-05 -4.4519454e-05 -20.661588 0 Loop time of 0.559837 on 1 procs for 355 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 = -20.6613918586 -20.6615879273 -20.6615879273 Force two-norm initial, final = 0.0813413 1.17443e-06 Force max component initial, final = 0.0780408 2.64053e-07 Final line search alpha, max atom move = 0.5 1.32026e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45196 | 0.45196 | 0.45196 | 0.0 | 80.73 Neigh | 0.025623 | 0.025623 | 0.025623 | 0.0 | 4.58 Comm | 0.022917 | 0.022917 | 0.022917 | 0.0 | 4.09 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.09 Other | | 0.05869 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54400 ave 54400 max 54400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54400 Ave neighs/atom = 468.966 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 : 545393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545393 -20.648787 -20.648787 52.009393 -9.5217332 5.5123834 160.03753 -20.648787 0 545400 -20.649607 -20.649607 10.804269 9.7405878 10.647567 12.024653 -20.649607 0 545500 -20.650015 -20.650015 -0.32331167 0.95539438 -1.1133528 -0.81197662 -20.650015 0 545600 -20.650018 -20.650018 -1.1813182 -2.649543 0.031635171 -0.92604682 -20.650018 0 545700 -20.65002 -20.65002 -0.070285777 -0.15452137 -0.030169127 -0.026166839 -20.65002 0 545800 -20.65002 -20.65002 -0.00082169232 -7.0548167e-06 -0.00019823156 -0.0022597906 -20.65002 0 545900 -20.65002 -20.65002 -0.00093641764 -0.0012185742 -0.001466131 -0.00012454774 -20.65002 0 546000 -20.65002 -20.65002 5.9181034e-05 -0.00086114052 -0.00043162256 0.0014703062 -20.65002 0 546068 -20.65002 -20.65002 0.00016660252 -0.00026063341 -0.00056264164 0.0013230826 -20.65002 0 Loop time of 1.02514 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 = -20.6487866548 -20.650019933 -20.650019933 Force two-norm initial, final = 0.211858 1.99001e-06 Force max component initial, final = 0.204147 1.68771e-06 Final line search alpha, max atom move = 1 1.68771e-06 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83375 | 0.83375 | 0.83375 | 0.0 | 81.33 Neigh | 0.043276 | 0.043276 | 0.043276 | 0.0 | 4.22 Comm | 0.041593 | 0.041593 | 0.041593 | 0.0 | 4.06 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.03 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.09 Other | | 0.1053 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54343 ave 54343 max 54343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54343 Ave neighs/atom = 468.474 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 : 546068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546068 -20.639116 -20.639116 44.897505 -10.133485 4.8723892 139.95361 -20.639116 0 546100 -20.639987 -20.639987 -4.6546701 -10.391884 -1.6519826 -1.9201434 -20.639987 0 546200 -20.640058 -20.640058 0.33636085 0.38428941 0.16259908 0.46219405 -20.640058 0 546300 -20.640059 -20.640059 -0.090835659 -0.23303681 -0.50562749 0.46615732 -20.640059 0 546400 -20.640059 -20.640059 -0.010539726 -0.034481002 -0.0078267259 0.010688551 -20.640059 0 546500 -20.640059 -20.640059 -0.039715378 -0.031315057 -0.030096875 -0.057734202 -20.640059 0 546600 -20.640059 -20.640059 0.010885966 0.0095272441 0.012964108 0.010166547 -20.640059 0 546700 -20.640059 -20.640059 -0.0025611851 -0.0024951463 -0.0045126531 -0.00067575587 -20.640059 0 546800 -20.640059 -20.640059 4.3333035e-05 -2.1204677e-05 1.0663377e-05 0.00014054041 -20.640059 0 546900 -20.640059 -20.640059 -0.00010840311 -5.2507602e-06 -0.00012706203 -0.00019289653 -20.640059 0 547000 -20.640059 -20.640059 0.00022972062 0.00022266115 0.00024517811 0.00022132261 -20.640059 0 547050 -20.640059 -20.640059 -4.3427408e-07 1.5006399e-06 8.0358216e-07 -3.6070443e-06 -20.640059 0 Loop time of 1.53817 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 = -20.6391156679 -20.6400586058 -20.6400586058 Force two-norm initial, final = 0.185333 1.22367e-08 Force max component initial, final = 0.178613 4.60335e-09 Final line search alpha, max atom move = 1 4.60335e-09 Iterations, force evaluations = 982 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2709 | 1.2709 | 1.2709 | 0.0 | 82.63 Neigh | 0.035547 | 0.035547 | 0.035547 | 0.0 | 2.31 Comm | 0.063205 | 0.063205 | 0.063205 | 0.0 | 4.11 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.03 Modify | 0.0016005 | 0.0016005 | 0.0016005 | 0.0 | 0.10 Other | | 0.1665 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54258 ave 54258 max 54258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54258 Ave neighs/atom = 467.741 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547050 -20.631099 -20.631099 37.093635 -9.6602099 4.0767213 116.86439 -20.631099 0 547100 -20.631745 -20.631745 2.6669398 4.1662616 7.7734613 -3.9389036 -20.631745 0 547200 -20.631767 -20.631767 -0.14033459 0.0011943569 -0.5508704 0.12867228 -20.631767 0 547300 -20.631767 -20.631767 0.00051041552 0.014494255 0.015002562 -0.02796557 -20.631767 0 547400 -20.631767 -20.631767 0.0084810218 0.017676272 0.018235962 -0.010469169 -20.631767 0 547500 -20.631767 -20.631767 -0.00020237638 -0.00077083982 -0.0013254594 0.0014891701 -20.631767 0 547529 -20.631767 -20.631767 -3.4045347e-06 -3.1501653e-05 3.1987743e-05 -1.0699694e-05 -20.631767 0 Loop time of 0.746558 on 1 procs for 479 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 = -20.6310990946 -20.6317666925 -20.6317666925 Force two-norm initial, final = 0.15488 7.03947e-08 Force max component initial, final = 0.149209 4.08542e-08 Final line search alpha, max atom move = 1 4.08542e-08 Iterations, force evaluations = 479 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61384 | 0.61384 | 0.61384 | 0.0 | 82.22 Neigh | 0.026521 | 0.026521 | 0.026521 | 0.0 | 3.55 Comm | 0.029697 | 0.029697 | 0.029697 | 0.0 | 3.98 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.09 Other | | 0.07569 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54266 ave 54266 max 54266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54266 Ave neighs/atom = 467.81 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 : 547529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547529 -20.62469 -20.62469 29.635282 -8.5098307 3.7105037 93.705172 -20.62469 0 547600 -20.625121 -20.625121 -1.6586706 -1.5979633 -2.6795924 -0.69845602 -20.625121 0 547700 -20.625126 -20.625126 0.022759843 0.055060956 0.04019566 -0.026977086 -20.625126 0 547800 -20.625126 -20.625126 0.049016754 0.051185543 0.053398409 0.042466309 -20.625126 0 547900 -20.625126 -20.625126 -0.00058750478 0.014675085 0.015489238 -0.031926838 -20.625126 0 548000 -20.625126 -20.625126 -0.0034280376 -0.016899177 0.0035381352 0.0030769287 -20.625126 0 548100 -20.625126 -20.625126 -0.0030958975 -0.0023369545 -0.0034484604 -0.0035022778 -20.625126 0 548126 -20.625126 -20.625126 -0.004720918 -0.0063225542 -0.0029440816 -0.004896118 -20.625126 0 Loop time of 0.979462 on 1 procs for 597 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 = -20.624689792 -20.6251256325 -20.6251256325 Force two-norm initial, final = 0.124285 1.09315e-05 Force max component initial, final = 0.119683 8.07804e-06 Final line search alpha, max atom move = 1 8.07804e-06 Iterations, force evaluations = 597 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81802 | 0.81802 | 0.81802 | 0.0 | 83.52 Neigh | 0.019582 | 0.019582 | 0.019582 | 0.0 | 2.00 Comm | 0.038872 | 0.038872 | 0.038872 | 0.0 | 3.97 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.09 Other | | 0.1019 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54250 ave 54250 max 54250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54250 Ave neighs/atom = 467.672 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 : 548126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548126 -20.619846 -20.619846 22.355776 -6.6142898 2.6182323 71.063387 -20.619846 0 548200 -20.620097 -20.620097 -3.5239619 -2.4482064 -3.7878633 -4.335816 -20.620097 0 548300 -20.620099 -20.620099 0.65850879 0.75917867 0.58275448 0.63359323 -20.620099 0 548400 -20.6201 -20.6201 0.074463396 -0.23045715 0.31872695 0.13512039 -20.6201 0 548500 -20.6201 -20.6201 0.2054999 0.20014653 0.070508081 0.34584508 -20.6201 0 548600 -20.6201 -20.6201 -0.067565848 -0.08414443 0.0078249753 -0.12637809 -20.6201 0 548700 -20.6201 -20.6201 0.053847545 0.022389062 0.043021996 0.096131577 -20.6201 0 548800 -20.6201 -20.6201 -0.0037941967 0.012379002 0.010827951 -0.034589543 -20.6201 0 548900 -20.6201 -20.6201 0.010101677 0.0082442627 0.013773951 0.0082868172 -20.6201 0 549000 -20.6201 -20.6201 -0.0018452933 -0.00095785339 -0.0016954347 -0.0028825919 -20.6201 0 549100 -20.6201 -20.6201 2.1219769e-05 -0.00019007518 -0.00010564018 0.00035937467 -20.6201 0 549190 -20.6201 -20.6201 2.5660567e-05 2.5596779e-05 2.1066861e-05 3.031806e-05 -20.6201 0 Loop time of 1.58647 on 1 procs for 1064 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 = -20.6198460472 -20.6201001841 -20.6201001841 Force two-norm initial, final = 0.094248 3.65048e-07 Force max component initial, final = 0.0907916 9.01961e-08 Final line search alpha, max atom move = 0.5 4.5098e-08 Iterations, force evaluations = 1064 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.338 | 1.338 | 1.338 | 0.0 | 84.34 Neigh | 0.020371 | 0.020371 | 0.020371 | 0.0 | 1.28 Comm | 0.063279 | 0.063279 | 0.063279 | 0.0 | 3.99 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.02 Modify | 0.0015535 | 0.0015535 | 0.0015535 | 0.0 | 0.10 Other | | 0.1629 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54229 ave 54229 max 54229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54229 Ave neighs/atom = 467.491 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 : 549190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549190 -20.616516 -20.616516 15.023194 -5.5873617 1.8990348 48.757908 -20.616516 0 549200 -20.616614 -20.616614 -0.19293437 5.828139 -0.65569623 -5.7512459 -20.616614 0 549300 -20.616638 -20.616638 1.4831253 1.4470757 1.6967509 1.3055492 -20.616638 0 549400 -20.616639 -20.616639 0.15357444 0.18438601 -0.066066831 0.34240416 -20.616639 0 549500 -20.616639 -20.616639 -0.0054900059 0.012984082 0.05833208 -0.08778618 -20.616639 0 549600 -20.616639 -20.616639 -0.019084381 -0.015275984 -0.053103864 0.011126703 -20.616639 0 549700 -20.616639 -20.616639 0.009704284 0.004555176 0.017500984 0.0070566916 -20.616639 0 549800 -20.616639 -20.616639 0.003655846 0.0040380043 0.0030184553 0.0039110785 -20.616639 0 549900 -20.616639 -20.616639 0.00089198385 0.0013806911 0.0012131479 8.211253e-05 -20.616639 0 550000 -20.616639 -20.616639 0.0001183406 -1.2806931e-05 0.00028491188 8.2916863e-05 -20.616639 0 550100 -20.616639 -20.616639 6.2814876e-05 0.00011808356 1.2870507e-05 5.7490557e-05 -20.616639 0 550200 -20.616639 -20.616639 1.7967089e-05 4.5189402e-06 2.3924348e-05 2.5457978e-05 -20.616639 0 550247 -20.616639 -20.616639 -8.6290591e-10 -3.9382922e-09 -1.1015755e-08 1.236533e-08 -20.616639 0 Loop time of 1.61534 on 1 procs for 1057 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 = -20.6165164275 -20.6166387101 -20.6166387101 Force two-norm initial, final = 0.0648075 7.51681e-10 Force max component initial, final = 0.0623082 1.67805e-10 Final line search alpha, max atom move = 0.5 8.39024e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3631 | 1.3631 | 1.3631 | 0.0 | 84.38 Neigh | 0.0095201 | 0.0095201 | 0.0095201 | 0.0 | 0.59 Comm | 0.065915 | 0.065915 | 0.065915 | 0.0 | 4.08 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.02 Modify | 0.0016091 | 0.0016091 | 0.0016091 | 0.0 | 0.10 Other | | 0.1748 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54221 ave 54221 max 54221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54221 Ave neighs/atom = 467.422 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 : 550247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550247 -20.614669 -20.614669 8.5295426 -2.4692316 0.96356217 27.094297 -20.614669 0 550300 -20.614706 -20.614706 -0.84196175 -0.93066432 -2.5223137 0.92709282 -20.614706 0 550400 -20.614708 -20.614708 -0.22826303 -0.87411945 0.20672569 -0.017395335 -20.614708 0 550500 -20.614708 -20.614708 0.1450553 0.055740222 0.30514499 0.074280692 -20.614708 0 550600 -20.614708 -20.614708 0.040616586 -0.44587043 0.27698779 0.2907324 -20.614708 0 550700 -20.614708 -20.614708 -0.0014206978 -0.0014351388 -0.00055175174 -0.0022752027 -20.614708 0 550800 -20.614708 -20.614708 -4.1580096e-05 0.0016719737 -0.0014460916 -0.00035062238 -20.614708 0 550900 -20.614708 -20.614708 0.00015179629 0.00013403712 6.2877759e-05 0.000258474 -20.614708 0 550953 -20.614708 -20.614708 -5.4048198e-08 -8.4894952e-08 -1.193837e-07 4.2134056e-08 -20.614708 0 Loop time of 1.09996 on 1 procs for 706 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 = -20.6146688242 -20.6147084238 -20.6147084238 Force two-norm initial, final = 0.0359644 1.48993e-08 Force max component initial, final = 0.0346296 2.8915e-09 Final line search alpha, max atom move = 0.5 1.44575e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92519 | 0.92519 | 0.92519 | 0.0 | 84.11 Neigh | 0.0067339 | 0.0067339 | 0.0067339 | 0.0 | 0.61 Comm | 0.044859 | 0.044859 | 0.044859 | 0.0 | 4.08 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.02 Modify | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 0.11 Other | | 0.1217 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54234 ave 54234 max 54234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54234 Ave neighs/atom = 467.534 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 : 550953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550953 -20.614276 -20.614276 2.4067591 0.31524843 0.37777043 6.5272586 -20.614276 0 551000 -20.614279 -20.614279 -0.079730306 -0.10013785 -0.058224626 -0.080828442 -20.614279 0 551100 -20.61428 -20.61428 -0.043959678 -0.04330439 -0.00057600892 -0.087998634 -20.61428 0 551200 -20.61428 -20.61428 -0.058253467 -0.099583491 -0.0419572 -0.033219711 -20.61428 0 551300 -20.61428 -20.61428 -0.027791922 -0.0085532599 -0.055105282 -0.019717224 -20.61428 0 551400 -20.61428 -20.61428 0.00024210706 -0.00034940003 -0.0036417888 0.00471751 -20.61428 0 551441 -20.61428 -20.61428 -0.0018016226 0.00027898492 -0.0006623595 -0.0050214931 -20.61428 0 Loop time of 0.748562 on 1 procs for 488 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.614275804 -20.6142797044 -20.6142797044 Force two-norm initial, final = 0.00881725 8.46464e-06 Force max component initial, final = 0.00834336 6.41866e-06 Final line search alpha, max atom move = 1 6.41866e-06 Iterations, force evaluations = 488 975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63311 | 0.63311 | 0.63311 | 0.0 | 84.58 Neigh | 0.002732 | 0.002732 | 0.002732 | 0.0 | 0.36 Comm | 0.029918 | 0.029918 | 0.029918 | 0.0 | 4.00 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.03 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.10 Other | | 0.08184 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54227 ave 54227 max 54227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54227 Ave neighs/atom = 467.474 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 : 551441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551441 -20.615335 -20.615335 -4.5871056 1.2913251 -0.46143746 -14.591205 -20.615335 0 551500 -20.615347 -20.615347 -1.1580102 -1.301661 -0.67142374 -1.5009459 -20.615347 0 551600 -20.615348 -20.615348 -0.17954824 0.062562034 -0.41079492 -0.19041185 -20.615348 0 551700 -20.615348 -20.615348 -0.17875116 -0.20731998 -0.16424638 -0.16468713 -20.615348 0 551800 -20.615348 -20.615348 0.2115991 0.19667499 0.19471276 0.24340955 -20.615348 0 551900 -20.615348 -20.615348 -0.00052240522 0.0011986949 0.0027168789 -0.0054827895 -20.615348 0 552000 -20.615348 -20.615348 0.00036002873 0.00061057098 0.00016327424 0.00030624097 -20.615348 0 552071 -20.615348 -20.615348 3.6787669e-06 -2.3894949e-05 -7.5493944e-07 3.5686189e-05 -20.615348 0 Loop time of 0.913788 on 1 procs for 630 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 = -20.6153354151 -20.6153482724 -20.6153482724 Force two-norm initial, final = 0.019405 6.09095e-08 Force max component initial, final = 0.0186514 4.56163e-08 Final line search alpha, max atom move = 1 4.56163e-08 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77793 | 0.77793 | 0.77793 | 0.0 | 85.13 Neigh | 0.0023651 | 0.0023651 | 0.0023651 | 0.0 | 0.26 Comm | 0.034923 | 0.034923 | 0.034923 | 0.0 | 3.82 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.09 Other | | 0.09755 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54221 ave 54221 max 54221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54221 Ave neighs/atom = 467.422 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 : 552071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552071 -20.617859 -20.617859 -10.517308 3.7756799 -1.0345267 -34.293076 -20.617859 0 552100 -20.61792 -20.61792 -0.10657929 0.28700906 -0.039697501 -0.56704942 -20.61792 0 552200 -20.617924 -20.617924 0.17367977 0.36256506 -0.056993883 0.21546812 -20.617924 0 552300 -20.617924 -20.617924 -0.16749888 -0.062188272 -0.32938734 -0.11092103 -20.617924 0 552400 -20.617925 -20.617925 -0.0187924 0.018838968 -0.095424848 0.02020868 -20.617925 0 552500 -20.617925 -20.617925 0.036865103 0.023065496 0.056832281 0.030697531 -20.617925 0 552600 -20.617925 -20.617925 -0.0071849586 -0.0093707048 -0.0074121353 -0.0047720356 -20.617925 0 552659 -20.617925 -20.617925 0.00015372948 0.0010366865 -0.0011253486 0.00054985055 -20.617925 0 Loop time of 0.866766 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 = -20.6178587778 -20.6179245622 -20.6179245622 Force two-norm initial, final = 0.0455591 2.10176e-06 Force max component initial, final = 0.0438334 1.43826e-06 Final line search alpha, max atom move = 1 1.43826e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72687 | 0.72687 | 0.72687 | 0.0 | 83.86 Neigh | 0.010952 | 0.010952 | 0.010952 | 0.0 | 1.26 Comm | 0.036103 | 0.036103 | 0.036103 | 0.0 | 4.17 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.03 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.11 Other | | 0.09165 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54212 ave 54212 max 54212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54212 Ave neighs/atom = 467.345 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552659 -20.621875 -20.621875 -16.874154 5.165777 -1.9079385 -53.880301 -20.621875 0 552700 -20.62203 -20.62203 -2.2990764 -9.6543143 2.4772562 0.2798289 -20.62203 0 552800 -20.622038 -20.622038 -0.057464607 -0.10056831 -0.055072713 -0.016752795 -20.622038 0 552900 -20.622038 -20.622038 0.0026168788 0.0017287135 -0.014368063 0.020489986 -20.622038 0 553000 -20.622038 -20.622038 0.00062709912 0.00049127218 0.0027122659 -0.0013222407 -20.622038 0 553014 -20.622038 -20.622038 -4.6713553e-07 5.4976017e-07 2.2860681e-05 -2.4811847e-05 -20.622038 0 Loop time of 0.529019 on 1 procs for 355 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 = -20.6218753018 -20.6220379712 -20.6220379712 Force two-norm initial, final = 0.0714592 3.13877e-07 Force max component initial, final = 0.0688616 7.0283e-08 Final line search alpha, max atom move = 0.5 3.51415e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43892 | 0.43892 | 0.43892 | 0.0 | 82.97 Neigh | 0.012943 | 0.012943 | 0.012943 | 0.0 | 2.45 Comm | 0.021837 | 0.021837 | 0.021837 | 0.0 | 4.13 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.04 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.11 Other | | 0.05456 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54216 ave 54216 max 54216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54216 Ave neighs/atom = 467.379 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 : 553014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553014 -20.627427 -20.627427 -23.151622 6.2808121 -2.812904 -72.922774 -20.627427 0 553100 -20.627729 -20.627729 0.38038009 -0.73797865 1.2550528 0.62406615 -20.627729 0 553200 -20.62773 -20.62773 -0.2516369 -0.22935403 -0.33624264 -0.18931402 -20.62773 0 553300 -20.62773 -20.62773 0.0063473558 0.017212586 0.0070535501 -0.0052240684 -20.62773 0 553400 -20.62773 -20.62773 0.0010764784 0.0048439452 0.0038389753 -0.0054534853 -20.62773 0 553500 -20.62773 -20.62773 0.0014736193 0.0012620693 0.0013310809 0.0018277076 -20.62773 0 553592 -20.62773 -20.62773 -0.0014025213 -0.0010753216 -0.0012129419 -0.0019193003 -20.62773 0 Loop time of 0.939005 on 1 procs for 578 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 = -20.6274271996 -20.6277298786 -20.6277298786 Force two-norm initial, final = 0.0966415 3.26104e-06 Force max component initial, final = 0.0931811 2.45249e-06 Final line search alpha, max atom move = 1 2.45249e-06 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77876 | 0.77876 | 0.77876 | 0.0 | 82.93 Neigh | 0.026185 | 0.026185 | 0.026185 | 0.0 | 2.79 Comm | 0.035121 | 0.035121 | 0.035121 | 0.0 | 3.74 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.08 Other | | 0.09804 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54245 ave 54245 max 54245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54245 Ave neighs/atom = 467.629 Neighbor list builds = 23 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 : 553592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553592 -20.634565 -20.634565 -29.079335 7.5129912 -3.4355503 -91.315445 -20.634565 0 553600 -20.634892 -20.634892 -5.3269556 -7.2509794 2.6669356 -11.396823 -20.634892 0 553700 -20.635045 -20.635045 -0.53525752 -1.0892678 -0.48736724 -0.02913757 -20.635045 0 553800 -20.635048 -20.635048 0.35585876 0.18960935 0.3992743 0.47869263 -20.635048 0 553900 -20.635048 -20.635048 0.11461623 0.020030476 0.30267993 0.021138283 -20.635048 0 554000 -20.635048 -20.635048 -0.0067136794 0.011637356 -0.0097125286 -0.022065866 -20.635048 0 554100 -20.635048 -20.635048 -0.00040181674 0.0017151941 -0.0014748159 -0.0014458284 -20.635048 0 554200 -20.635048 -20.635048 -4.4828461e-05 3.4787435e-05 3.6235836e-05 -0.00020550865 -20.635048 0 554300 -20.635048 -20.635048 -4.2272331e-05 8.3267397e-05 -0.00023904152 2.8957133e-05 -20.635048 0 554400 -20.635048 -20.635048 5.3723446e-07 3.8726199e-07 6.8075348e-07 5.4368792e-07 -20.635048 0 554500 -20.635048 -20.635048 -1.6064026e-09 -6.6012167e-09 6.1871285e-09 -4.4051196e-09 -20.635048 0 554510 -20.635048 -20.635048 -4.4742158e-09 1.7131545e-10 -9.7202543e-09 -3.8737087e-09 -20.635048 0 Loop time of 1.41276 on 1 procs for 918 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 = -20.6345645918 -20.6350484598 -20.6350484598 Force two-norm initial, final = 0.120986 1.39277e-11 Force max component initial, final = 0.116653 1.24137e-11 Final line search alpha, max atom move = 1 1.24137e-11 Iterations, force evaluations = 918 1835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1799 | 1.1799 | 1.1799 | 0.0 | 83.52 Neigh | 0.022914 | 0.022914 | 0.022914 | 0.0 | 1.62 Comm | 0.055378 | 0.055378 | 0.055378 | 0.0 | 3.92 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.02 Modify | 0.0012228 | 0.0012228 | 0.0012228 | 0.0 | 0.09 Other | | 0.153 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54260 ave 54260 max 54260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54260 Ave neighs/atom = 467.759 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 : 554510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554510 -20.643327 -20.643327 -35.105858 7.9799928 -4.3212058 -108.97636 -20.643327 0 554600 -20.644017 -20.644017 -3.1228582 -4.3019155 -6.5669854 1.5003264 -20.644017 0 554700 -20.64403 -20.64403 0.71501434 0.9071695 2.2308024 -0.99292882 -20.64403 0 554800 -20.64403 -20.64403 0.12125427 0.5930683 -0.15875859 -0.070546902 -20.64403 0 554900 -20.64403 -20.64403 -0.046825287 -0.029615221 -0.083663374 -0.027197265 -20.64403 0 555000 -20.64403 -20.64403 0.00033059662 -0.0010451475 0.0023792676 -0.00034233022 -20.64403 0 555100 -20.64403 -20.64403 -8.5161461e-05 0.0002001711 -0.00049452502 3.8869544e-05 -20.64403 0 555200 -20.64403 -20.64403 6.427411e-06 -9.3370193e-06 3.3730553e-05 -5.1113014e-06 -20.64403 0 555300 -20.64403 -20.64403 -4.8469138e-08 -4.1077309e-07 -1.2964842e-07 3.9501409e-07 -20.64403 0 555352 -20.64403 -20.64403 5.1903034e-10 2.5531604e-09 -2.6670733e-09 1.6710039e-09 -20.64403 0 Loop time of 1.35508 on 1 procs for 842 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6433274694 -20.644030251 -20.644030251 Force two-norm initial, final = 0.144312 9.89303e-12 Force max component initial, final = 0.139169 3.40481e-12 Final line search alpha, max atom move = 0.5 1.70241e-12 Iterations, force evaluations = 842 1683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0967 | 1.0967 | 1.0967 | 0.0 | 80.93 Neigh | 0.042483 | 0.042483 | 0.042483 | 0.0 | 3.14 Comm | 0.054029 | 0.054029 | 0.054029 | 0.0 | 3.99 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.02 Modify | 0.001312 | 0.001312 | 0.001312 | 0.0 | 0.10 Other | | 0.1603 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54308 ave 54308 max 54308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54308 Ave neighs/atom = 468.172 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 : 555352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555352 -20.653718 -20.653718 -40.539729 7.8085189 -4.6389738 -124.78873 -20.653718 0 555400 -20.654634 -20.654634 -0.67664966 -2.1048593 -0.46335178 0.53826211 -20.654634 0 555500 -20.654665 -20.654665 -0.12371722 -0.20411944 -0.28288926 0.11585705 -20.654665 0 555600 -20.654667 -20.654667 0.028141826 0.62320677 -0.084152878 -0.45462841 -20.654667 0 555700 -20.654668 -20.654668 5.5181215e-05 -0.0033162736 0.00083474332 0.0026470739 -20.654668 0 555800 -20.654668 -20.654668 0.002569929 0.0043869443 0.0022594093 0.0010634335 -20.654668 0 555900 -20.654668 -20.654668 0.0018033519 0.0016153938 0.0017166554 0.0020780064 -20.654668 0 556000 -20.654668 -20.654668 0.00058747927 -0.00016709079 0.00043558136 0.0014939472 -20.654668 0 556058 -20.654668 -20.654668 2.4733645e-08 3.0022855e-06 -2.4409729e-06 -4.8711172e-07 -20.654668 0 Loop time of 1.08194 on 1 procs for 706 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 = -20.6537181693 -20.6546677564 -20.6546677564 Force two-norm initial, final = 0.165176 1.18103e-07 Force max component initial, final = 0.159299 2.94305e-08 Final line search alpha, max atom move = 0.5 1.47152e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89617 | 0.89617 | 0.89617 | 0.0 | 82.83 Neigh | 0.030484 | 0.030484 | 0.030484 | 0.0 | 2.82 Comm | 0.041926 | 0.041926 | 0.041926 | 0.0 | 3.88 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.02 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.08 Other | | 0.1122 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54374 ave 54374 max 54374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54374 Ave neighs/atom = 468.741 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 : 556058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556058 -20.665645 -20.665645 -45.032976 7.2874519 -4.4633083 -137.92307 -20.665645 0 556100 -20.666775 -20.666775 6.3693123 -0.96177005 -3.2661782 23.335885 -20.666775 0 556200 -20.666818 -20.666818 0.2727359 0.0064336053 -0.36936562 1.1811397 -20.666818 0 556300 -20.666824 -20.666824 0.13586169 1.2287422 -0.33699092 -0.48416623 -20.666824 0 556400 -20.666826 -20.666826 0.52176008 1.0410262 0.41924906 0.10500496 -20.666826 0 556500 -20.666828 -20.666828 -0.009196652 -0.013211497 0.0090182381 -0.023396697 -20.666828 0 556600 -20.666828 -20.666828 -0.0057436091 0.0053749 -0.0047062507 -0.017899477 -20.666828 0 556700 -20.666828 -20.666828 -0.010393848 -0.011271014 -0.0054608654 -0.014449663 -20.666828 0 556800 -20.666828 -20.666828 0.00030303501 -9.516991e-05 -0.00093644421 0.0019407191 -20.666828 0 556900 -20.666828 -20.666828 0.0054459573 0.0060836708 0.0059761758 0.0042780252 -20.666828 0 557000 -20.666828 -20.666828 -2.5912453e-05 -1.024667e-05 2.0602132e-05 -8.8092822e-05 -20.666828 0 557100 -20.666828 -20.666828 -6.1156544e-05 -6.0204062e-05 -8.4697224e-05 -3.8568344e-05 -20.666828 0 557115 -20.666828 -20.666828 -3.1831687e-08 2.3951057e-07 -3.2610704e-07 -8.8985975e-09 -20.666828 0 Loop time of 1.76366 on 1 procs for 1057 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6656451471 -20.666827716 -20.666827716 Force two-norm initial, final = 0.182508 1.24473e-08 Force max component initial, final = 0.175987 2.16818e-09 Final line search alpha, max atom move = 0.5 1.08409e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4521 | 1.4521 | 1.4521 | 0.0 | 82.33 Neigh | 0.047795 | 0.047795 | 0.047795 | 0.0 | 2.71 Comm | 0.066618 | 0.066618 | 0.066618 | 0.0 | 3.78 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.02 Modify | 0.0015383 | 0.0015383 | 0.0015383 | 0.0 | 0.09 Other | | 0.1952 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 Neighbor list builds = 38 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 : 557115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557115 -20.67879 -20.67879 -48.683914 5.310224 -4.0187914 -147.34317 -20.67879 0 557200 -20.680137 -20.680137 -0.12916396 0.22666964 3.0607526 -3.6749142 -20.680137 0 557300 -20.680154 -20.680154 0.30554648 0.87928418 -0.51249375 0.549849 -20.680154 0 557400 -20.680155 -20.680155 0.22055373 -0.088554294 -0.24326309 0.99347857 -20.680155 0 557500 -20.680155 -20.680155 0.32759223 0.58254406 0.3299493 0.070283314 -20.680155 0 557600 -20.680155 -20.680155 0.00044078905 -0.00053381473 0.00060464805 0.0012515338 -20.680155 0 557700 -20.680155 -20.680155 5.6832363e-05 -8.3039276e-05 0.0021723255 -0.0019187892 -20.680155 0 557800 -20.680155 -20.680155 0.00025719182 0.00028850881 0.00017929875 0.0003037679 -20.680155 0 557821 -20.680155 -20.680155 5.6938814e-08 -4.7422762e-07 2.7767583e-07 3.6736824e-07 -20.680155 0 Loop time of 1.10099 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 = -20.6787902384 -20.6801553876 -20.6801553876 Force two-norm initial, final = 0.194824 6.29755e-08 Force max component initial, final = 0.187914 1.12085e-08 Final line search alpha, max atom move = 0.5 5.60424e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89259 | 0.89259 | 0.89259 | 0.0 | 81.07 Neigh | 0.045397 | 0.045397 | 0.045397 | 0.0 | 4.12 Comm | 0.046452 | 0.046452 | 0.046452 | 0.0 | 4.22 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.03 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.10 Other | | 0.1151 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54461 ave 54461 max 54461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54461 Ave neighs/atom = 469.491 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 : 557821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557821 -20.692528 -20.692528 -49.548951 2.2191252 -2.79553 -148.07045 -20.692528 0 557900 -20.693909 -20.693909 -2.2652439 2.7567539 -5.2762803 -4.2762052 -20.693909 0 558000 -20.693936 -20.693936 0.30197294 -0.11496105 1.1002346 -0.079354717 -20.693936 0 558100 -20.693939 -20.693939 0.16069533 -0.16593156 0.35046572 0.29755183 -20.693939 0 558200 -20.693939 -20.693939 0.041825697 0.13909607 -0.14877188 0.1351529 -20.693939 0 558300 -20.693939 -20.693939 0.0016166292 0.0020757326 0.0013007776 0.0014733774 -20.693939 0 558400 -20.693939 -20.693939 1.9646467e-06 3.2981644e-06 2.7004422e-06 -1.0466641e-07 -20.693939 0 558500 -20.693939 -20.693939 2.9323986e-07 -6.7170601e-07 1.6843796e-06 -1.3295402e-07 -20.693939 0 558574 -20.693939 -20.693939 -1.9346454e-08 -2.7852398e-08 -3.1566425e-08 1.3794595e-09 -20.693939 0 Loop time of 1.15338 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 = -20.6925275055 -20.6939393211 -20.6939393211 Force two-norm initial, final = 0.195781 5.46798e-11 Force max component initial, final = 0.188745 4.02193e-11 Final line search alpha, max atom move = 1 4.02193e-11 Iterations, force evaluations = 753 1505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93211 | 0.93211 | 0.93211 | 0.0 | 80.82 Neigh | 0.055325 | 0.055325 | 0.055325 | 0.0 | 4.80 Comm | 0.047068 | 0.047068 | 0.047068 | 0.0 | 4.08 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.02 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.09 Other | | 0.1176 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54453 ave 54453 max 54453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54453 Ave neighs/atom = 469.422 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558574 -20.705742 -20.705742 -46.878965 -2.1539428 -0.27067403 -138.21228 -20.705742 0 558600 -20.706843 -20.706843 -21.468938 -6.1518798 -18.418334 -39.836599 -20.706843 0 558700 -20.706976 -20.706976 0.48064505 -0.17508416 1.0085754 0.60844392 -20.706976 0 558800 -20.706977 -20.706977 0.6524959 0.43758785 0.99025168 0.52964818 -20.706977 0 558900 -20.706978 -20.706978 0.050514984 0.28759385 -0.16851996 0.032471052 -20.706978 0 559000 -20.706978 -20.706978 0.010696905 -0.043261562 0.052581712 0.022770565 -20.706978 0 559100 -20.706978 -20.706978 -0.03941889 -0.052015656 -0.019152714 -0.0470883 -20.706978 0 559200 -20.706978 -20.706978 -0.0041410549 -0.0066899254 -0.00014939823 -0.0055838411 -20.706978 0 559300 -20.706978 -20.706978 0.0057349682 0.008878169 0.0057391533 0.0025875823 -20.706978 0 559400 -20.706978 -20.706978 -0.00012254504 -0.00033833865 -0.00074515468 0.0007158582 -20.706978 0 559500 -20.706978 -20.706978 -0.00019445289 -0.00017000453 -3.4452052e-05 -0.00037890209 -20.706978 0 559600 -20.706978 -20.706978 0.00011770453 0.00013780883 0.000220938 -5.6332434e-06 -20.706978 0 559631 -20.706978 -20.706978 -1.5162067e-07 6.8677382e-07 -1.3249517e-06 1.8331589e-07 -20.706978 0 Loop time of 1.6719 on 1 procs for 1057 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 = -20.7057424258 -20.7069783693 -20.7069783693 Force two-norm initial, final = 0.182769 9.69027e-08 Force max component initial, final = 0.176089 2.06745e-08 Final line search alpha, max atom move = 0.5 1.03372e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3775 | 1.3775 | 1.3775 | 0.0 | 82.39 Neigh | 0.044539 | 0.044539 | 0.044539 | 0.0 | 2.66 Comm | 0.070182 | 0.070182 | 0.070182 | 0.0 | 4.20 Output | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.02 Modify | 0.0017784 | 0.0017784 | 0.0017784 | 0.0 | 0.11 Other | | 0.1775 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54513 ave 54513 max 54513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54513 Ave neighs/atom = 469.94 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 : 559631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559631 -20.716769 -20.716769 -38.038127 -7.2802801 4.195563 -111.02966 -20.716769 0 559700 -20.717562 -20.717562 -0.59378686 -3.0381152 5.282621 -4.0258663 -20.717562 0 559800 -20.717578 -20.717578 0.26349152 0.70311255 -0.27818629 0.36554831 -20.717578 0 559900 -20.717579 -20.717579 -0.063912627 0.085642083 -0.13516998 -0.14220999 -20.717579 0 560000 -20.717579 -20.717579 0.027131108 0.044532921 0.015750097 0.021110307 -20.717579 0 560100 -20.717579 -20.717579 0.00036340267 -5.0711185e-05 0.00035712908 0.00078379012 -20.717579 0 560200 -20.717579 -20.717579 1.2329279e-05 -0.0002923461 0.0001805682 0.00014876574 -20.717579 0 560249 -20.717579 -20.717579 4.4118115e-06 6.3912263e-06 1.8675351e-06 4.9766732e-06 -20.717579 0 Loop time of 0.983993 on 1 procs for 618 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 = -20.7167689438 -20.7175787034 -20.7175787034 Force two-norm initial, final = 0.147372 1.13726e-08 Force max component initial, final = 0.141392 8.13542e-09 Final line search alpha, max atom move = 1 8.13542e-09 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80846 | 0.80846 | 0.80846 | 0.0 | 82.16 Neigh | 0.034863 | 0.034863 | 0.034863 | 0.0 | 3.54 Comm | 0.039312 | 0.039312 | 0.039312 | 0.0 | 4.00 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.08 Other | | 0.1003 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54537 ave 54537 max 54537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54537 Ave neighs/atom = 470.147 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 : 560249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560249 -20.723644 -20.723644 -23.418044 -12.860117 9.5957459 -66.989761 -20.723644 0 560300 -20.723937 -20.723937 -0.53165691 0.5285605 -4.6511691 2.5276379 -20.723937 0 560400 -20.723945 -20.723945 -0.0059523614 -0.02744781 -0.030702832 0.040293558 -20.723945 0 560500 -20.723945 -20.723945 0.0308597 0.067759093 0.014503655 0.010316352 -20.723945 0 560600 -20.723945 -20.723945 -0.0023167909 0.0012486656 -0.0064048871 -0.0017941514 -20.723945 0 560700 -20.723945 -20.723945 2.0082028e-05 -6.3587893e-06 1.5142336e-05 5.1462538e-05 -20.723945 0 560800 -20.723945 -20.723945 6.5826067e-06 1.5178436e-06 -2.8958271e-06 2.1125804e-05 -20.723945 0 560900 -20.723945 -20.723945 1.2351432e-07 8.6858038e-08 5.9584496e-08 2.2410042e-07 -20.723945 0 560945 -20.723945 -20.723945 -1.3704192e-08 -1.8784007e-08 -1.5590075e-08 -6.7384949e-09 -20.723945 0 Loop time of 1.0998 on 1 procs for 696 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 = -20.7236437627 -20.7239454405 -20.7239454405 Force two-norm initial, final = 0.0911876 4.71182e-11 Force max component initial, final = 0.0852782 2.39071e-11 Final line search alpha, max atom move = 1 2.39071e-11 Iterations, force evaluations = 696 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92225 | 0.92225 | 0.92225 | 0.0 | 83.86 Neigh | 0.015904 | 0.015904 | 0.015904 | 0.0 | 1.45 Comm | 0.045058 | 0.045058 | 0.045058 | 0.0 | 4.10 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.03 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.10 Other | | 0.1152 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54570 ave 54570 max 54570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54570 Ave neighs/atom = 470.431 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 : 560945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560945 -20.72498 -20.72498 -4.4804241 -18.344322 15.396642 -10.493592 -20.72498 0 561000 -20.725004 -20.725004 -0.026526855 -0.19951305 0.41175491 -0.29182242 -20.725004 0 561100 -20.725005 -20.725005 0.85501977 0.96758713 0.52129206 1.0761801 -20.725005 0 561200 -20.725006 -20.725006 0.069071259 0.12877108 0.30268736 -0.22424466 -20.725006 0 561300 -20.725006 -20.725006 0.029113788 0.021993346 0.023388745 0.041959271 -20.725006 0 561400 -20.725006 -20.725006 0.13308086 0.14739106 0.022020654 0.22983086 -20.725006 0 561500 -20.725006 -20.725006 0.020062065 0.052499353 0.06089628 -0.053209439 -20.725006 0 561600 -20.725006 -20.725006 -0.025831087 -0.018602341 -0.029604097 -0.029286823 -20.725006 0 561700 -20.725006 -20.725006 -4.5684923e-05 0.00019131975 -0.00035466933 2.629481e-05 -20.725006 0 561720 -20.725006 -20.725006 0.00064684218 0.00060559254 0.00065616608 0.00067876792 -20.725006 0 Loop time of 1.28007 on 1 procs for 775 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 = -20.7249796702 -20.7250056899 -20.7250056899 Force two-norm initial, final = 0.0340623 1.45937e-06 Force max component initial, final = 0.0233475 8.63894e-07 Final line search alpha, max atom move = 1 8.63894e-07 Iterations, force evaluations = 775 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0836 | 1.0836 | 1.0836 | 0.0 | 84.65 Neigh | 0.0025699 | 0.0025699 | 0.0025699 | 0.0 | 0.20 Comm | 0.051039 | 0.051039 | 0.051039 | 0.0 | 3.99 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.03 Modify | 0.0012901 | 0.0012901 | 0.0012901 | 0.0 | 0.10 Other | | 0.1412 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54578 ave 54578 max 54578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54578 Ave neighs/atom = 470.5 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561720 -20.720901 -20.720901 14.727729 -22.29084 20.806868 45.667158 -20.720901 0 561800 -20.721037 -20.721037 -0.0020833246 -1.290314 2.1500051 -0.8659411 -20.721037 0 561900 -20.721039 -20.721039 -0.46224983 -1.2556551 0.27527257 -0.406367 -20.721039 0 562000 -20.72104 -20.72104 0.12025042 -0.10229726 0.24637989 0.21666864 -20.72104 0 562100 -20.72104 -20.72104 0.030763266 -0.035796833 0.061344808 0.066741823 -20.72104 0 562200 -20.72104 -20.72104 0.042171179 0.029497026 0.037505752 0.05951076 -20.72104 0 562300 -20.72104 -20.72104 -0.020190624 0.0082025416 0.0027624852 -0.0715369 -20.72104 0 562400 -20.72104 -20.72104 -0.0042197185 -0.0047376144 -0.023322553 0.015401012 -20.72104 0 562500 -20.72104 -20.72104 0.0010976502 -0.0024549572 0.00052223619 0.0052256714 -20.72104 0 562600 -20.72104 -20.72104 0.0035101979 0.0044359739 0.0034574522 0.0026371675 -20.72104 0 562655 -20.72104 -20.72104 0.00060062307 0.00028868687 -0.0019949945 0.0035081768 -20.72104 0 Loop time of 1.42152 on 1 procs for 935 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7209013046 -20.7210400048 -20.7210400048 Force two-norm initial, final = 0.0721027 5.38041e-06 Force max component initial, final = 0.0581201 4.46462e-06 Final line search alpha, max atom move = 1 4.46462e-06 Iterations, force evaluations = 935 1869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1971 | 1.1971 | 1.1971 | 0.0 | 84.21 Neigh | 0.014207 | 0.014207 | 0.014207 | 0.0 | 1.00 Comm | 0.054669 | 0.054669 | 0.054669 | 0.0 | 3.85 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.02 Modify | 0.0012836 | 0.0012836 | 0.0012836 | 0.0 | 0.09 Other | | 0.1539 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54539 ave 54539 max 54539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54539 Ave neighs/atom = 470.164 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 : 562655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562655 -20.71304 -20.71304 30.927214 -21.93494 24.093437 90.623145 -20.71304 0 562700 -20.713478 -20.713478 2.6038609 3.8200137 1.6619556 2.3296136 -20.713478 0 562800 -20.713498 -20.713498 -0.77697274 -0.71909005 -0.89687643 -0.71495174 -20.713498 0 562900 -20.713499 -20.713499 -0.018106115 0.23434633 0.14437986 -0.43304454 -20.713499 0 563000 -20.713499 -20.713499 0.24979425 0.27877931 0.32191184 0.1486916 -20.713499 0 563100 -20.713499 -20.713499 -0.018916018 -0.0060097421 -0.025162132 -0.025576181 -20.713499 0 563200 -20.713499 -20.713499 -0.0037611267 -0.0041358052 -0.0073509183 0.0002033434 -20.713499 0 563300 -20.713499 -20.713499 -0.001088517 -0.0027173554 0.00013027417 -0.00067846965 -20.713499 0 563400 -20.713499 -20.713499 -0.00052353634 -0.0011642136 0.0010719186 -0.0014783141 -20.713499 0 563500 -20.713499 -20.713499 0.0014514717 0.0021710932 0.0008092356 0.0013740864 -20.713499 0 563600 -20.713499 -20.713499 -5.3782636e-06 -3.203737e-05 -1.2199416e-05 2.8101995e-05 -20.713499 0 563700 -20.713499 -20.713499 -1.4233744e-06 -1.8204105e-06 -7.1121905e-07 -1.7384938e-06 -20.713499 0 563712 -20.713499 -20.713499 2.1005886e-09 -6.8719832e-09 -2.847807e-08 4.1651819e-08 -20.713499 0 Loop time of 1.66159 on 1 procs for 1057 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 = -20.7130399833 -20.7134990933 -20.7134990933 Force two-norm initial, final = 0.126948 8.51834e-10 Force max component initial, final = 0.115349 1.70225e-10 Final line search alpha, max atom move = 0.5 8.51124e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3801 | 1.3801 | 1.3801 | 0.0 | 83.06 Neigh | 0.033881 | 0.033881 | 0.033881 | 0.0 | 2.04 Comm | 0.067441 | 0.067441 | 0.067441 | 0.0 | 4.06 Output | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.03 Modify | 0.0017056 | 0.0017056 | 0.0017056 | 0.0 | 0.10 Other | | 0.178 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54465 ave 54465 max 54465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54465 Ave neighs/atom = 469.526 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 : 563712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563712 -20.703436 -20.703436 38.601622 -22.490725 24.374984 113.92061 -20.703436 0 563800 -20.704133 -20.704133 0.13305418 -0.6323255 1.6861367 -0.65464871 -20.704133 0 563900 -20.704136 -20.704136 -0.5489362 -1.0558585 0.17482993 -0.76578001 -20.704136 0 564000 -20.704137 -20.704137 -0.0022960107 0.51338502 -0.2407589 -0.27951415 -20.704137 0 564100 -20.704139 -20.704139 -0.10012997 0.056538064 -0.37711616 0.020188178 -20.704139 0 564200 -20.704139 -20.704139 -0.15000666 -0.11252312 0.14257433 -0.48007118 -20.704139 0 564300 -20.704139 -20.704139 -0.00047308663 0.0033481765 0.0037769399 -0.0085443763 -20.704139 0 564400 -20.704139 -20.704139 0.004539388 0.003974955 0.0036810519 0.0059621571 -20.704139 0 564424 -20.704139 -20.704139 -4.5407848e-05 -3.2446418e-05 -6.7418351e-05 -3.6358775e-05 -20.704139 0 Loop time of 1.08605 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 = linesearch alpha is zero Energy initial, next-to-last, final = -20.7034363572 -20.7041388142 -20.7041388142 Force two-norm initial, final = 0.156608 9.34803e-07 Force max component initial, final = 0.14504 1.74437e-07 Final line search alpha, max atom move = 0.5 8.72185e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.893 | 0.893 | 0.893 | 0.0 | 82.22 Neigh | 0.033154 | 0.033154 | 0.033154 | 0.0 | 3.05 Comm | 0.044292 | 0.044292 | 0.044292 | 0.0 | 4.08 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.10 Other | | 0.1144 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54402 ave 54402 max 54402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54402 Ave neighs/atom = 468.983 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 : 564424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564424 -20.69368 -20.69368 41.349309 -19.992988 22.661952 121.37896 -20.69368 0 564500 -20.694438 -20.694438 1.002256 1.2442252 1.1658636 0.59667924 -20.694438 0 564600 -20.694446 -20.694446 -0.18617068 -0.56042441 -0.2842186 0.28613098 -20.694446 0 564700 -20.694446 -20.694446 0.0038624168 0.02734949 -0.024434905 0.0086726654 -20.694446 0 564800 -20.694446 -20.694446 0.0060319146 0.013888113 -0.016524988 0.020732619 -20.694446 0 564855 -20.694446 -20.694446 0.0085672355 0.0056922444 0.010529865 0.0094795966 -20.694446 0 Loop time of 0.696928 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 = -20.6936801621 -20.6944458692 -20.6944458692 Force two-norm initial, final = 0.165053 1.9716e-05 Force max component initial, final = 0.154585 1.34141e-05 Final line search alpha, max atom move = 1 1.34141e-05 Iterations, force evaluations = 431 861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55886 | 0.55886 | 0.55886 | 0.0 | 80.19 Neigh | 0.034149 | 0.034149 | 0.034149 | 0.0 | 4.90 Comm | 0.029911 | 0.029911 | 0.029911 | 0.0 | 4.29 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.10 Other | | 0.07314 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54241 ave 54241 max 54241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54241 Ave neighs/atom = 467.595 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 : 564855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564855 -20.684708 -20.684708 38.702648 -17.768854 19.744497 114.1323 -20.684708 0 564900 -20.68536 -20.68536 -7.303983 -9.3642919 -10.116534 -2.4311234 -20.68536 0 565000 -20.685384 -20.685384 0.12004361 0.26596585 0.08574798 0.008416999 -20.685384 0 565100 -20.685384 -20.685384 -0.0028796587 -0.0064794151 -0.0066255489 0.004465988 -20.685384 0 565191 -20.685384 -20.685384 0.00039909333 -0.00029996618 -0.00031191107 0.0018091572 -20.685384 0 Loop time of 0.488297 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 = -20.6847077543 -20.6853844359 -20.6853844359 Force two-norm initial, final = 0.154669 2.61515e-06 Force max component initial, final = 0.145406 2.30479e-06 Final line search alpha, max atom move = 1 2.30479e-06 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40288 | 0.40288 | 0.40288 | 0.0 | 82.51 Neigh | 0.017267 | 0.017267 | 0.017267 | 0.0 | 3.54 Comm | 0.01845 | 0.01845 | 0.01845 | 0.0 | 3.78 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.08 Other | | 0.04922 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54273 ave 54273 max 54273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54273 Ave neighs/atom = 467.871 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 : 565191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565191 -20.677014 -20.677014 33.711452 -14.71076 16.396924 99.448191 -20.677014 0 565200 -20.677374 -20.677374 4.3995753 46.41573 -46.441898 13.224894 -20.677374 0 565300 -20.677528 -20.677528 0.36745795 0.3289893 0.32367769 0.44970685 -20.677528 0 565400 -20.677528 -20.677528 0.23467994 0.7338142 0.040432984 -0.070207373 -20.677528 0 565500 -20.677528 -20.677528 0.051380405 0.049837176 0.11985854 -0.015554497 -20.677528 0 565600 -20.677528 -20.677528 -0.0079171004 -0.0097696939 -0.0069328519 -0.0070487553 -20.677528 0 565700 -20.677528 -20.677528 -0.00037527385 1.9833226e-05 -0.0010546869 -9.0967846e-05 -20.677528 0 565774 -20.677528 -20.677528 -4.2621097e-05 -9.9826023e-05 5.2324453e-05 -8.0361721e-05 -20.677528 0 Loop time of 0.908063 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 = -20.6770142193 -20.6775284049 -20.6775284049 Force two-norm initial, final = 0.134447 1.92421e-07 Force max component initial, final = 0.12674 1.27268e-07 Final line search alpha, max atom move = 1 1.27268e-07 Iterations, force evaluations = 583 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74522 | 0.74522 | 0.74522 | 0.0 | 82.07 Neigh | 0.030715 | 0.030715 | 0.030715 | 0.0 | 3.38 Comm | 0.035493 | 0.035493 | 0.035493 | 0.0 | 3.91 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.08 Other | | 0.09568 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54205 ave 54205 max 54205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54205 Ave neighs/atom = 467.284 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 : 565774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565774 -20.670828 -20.670828 27.024469 -11.745669 12.692398 80.126679 -20.670828 0 565800 -20.671128 -20.671128 -1.0883275 -11.544078 18.32266 -10.043564 -20.671128 0 565900 -20.671169 -20.671169 0.032462122 0.037189462 0.047095329 0.013101575 -20.671169 0 566000 -20.671169 -20.671169 0.044876917 0.037091848 0.043232594 0.054306308 -20.671169 0 566100 -20.671169 -20.671169 -0.010881868 0.082693407 0.032117147 -0.14745616 -20.671169 0 566200 -20.671169 -20.671169 -0.000772159 -0.0028981554 -0.0055663993 0.0061480777 -20.671169 0 566225 -20.671169 -20.671169 -0.0023242921 -0.0021029313 -0.0033476417 -0.0015223032 -20.671169 0 Loop time of 0.704577 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 = -20.6708280828 -20.6711694951 -20.6711694951 Force two-norm initial, final = 0.108235 5.82731e-06 Force max component initial, final = 0.102147 4.26856e-06 Final line search alpha, max atom move = 1 4.26856e-06 Iterations, force evaluations = 451 901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56795 | 0.56795 | 0.56795 | 0.0 | 80.61 Neigh | 0.036761 | 0.036761 | 0.036761 | 0.0 | 5.22 Comm | 0.027389 | 0.027389 | 0.027389 | 0.0 | 3.89 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.08 Other | | 0.07177 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54181 ave 54181 max 54181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54181 Ave neighs/atom = 467.078 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 : 566225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566225 -20.666256 -20.666256 19.376245 -9.4372761 8.8226078 58.743404 -20.666256 0 566300 -20.66644 -20.66644 -1.0496192 -2.17086 1.2873926 -2.2653903 -20.66644 0 566400 -20.666444 -20.666444 -0.043736249 -0.017854637 -0.18026653 0.06691242 -20.666444 0 566500 -20.666444 -20.666444 -0.084761013 0.065090773 -0.12585961 -0.1935142 -20.666444 0 566600 -20.666444 -20.666444 0.016921791 0.018867461 0.010926339 0.020971575 -20.666444 0 566700 -20.666444 -20.666444 -0.013526371 0.00098354989 -0.011719961 -0.029842702 -20.666444 0 566800 -20.666444 -20.666444 -0.0030377474 -0.014773385 0.012283505 -0.0066233618 -20.666444 0 566900 -20.666444 -20.666444 -0.0052149541 -9.9736567e-05 0.00059912358 -0.016144249 -20.666444 0 567000 -20.666444 -20.666444 0.00034998841 0.00057170534 -0.0026283173 0.0031065772 -20.666444 0 567100 -20.666444 -20.666444 -4.375214e-06 -4.0249943e-06 -3.7458203e-05 2.8357555e-05 -20.666444 0 567200 -20.666444 -20.666444 -5.8374674e-07 -7.0388014e-07 -1.5167237e-06 4.6936364e-07 -20.666444 0 567262 -20.666444 -20.666444 -5.9447396e-07 -4.0932096e-07 -9.7868929e-08 -1.276232e-06 -20.666444 0 Loop time of 1.67269 on 1 procs for 1037 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 = -20.6662561758 -20.6664443012 -20.6664443012 Force two-norm initial, final = 0.0794681 2.72827e-09 Force max component initial, final = 0.0749055 1.62734e-09 Final line search alpha, max atom move = 1 1.62734e-09 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4001 | 1.4001 | 1.4001 | 0.0 | 83.70 Neigh | 0.016499 | 0.016499 | 0.016499 | 0.0 | 0.99 Comm | 0.067809 | 0.067809 | 0.067809 | 0.0 | 4.05 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.02 Modify | 0.0030658 | 0.0030658 | 0.0030658 | 0.0 | 0.18 Other | | 0.1849 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54230 ave 54230 max 54230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54230 Ave neighs/atom = 467.5 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 : 567262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567262 -20.663335 -20.663335 12.914541 -5.4893311 5.9801718 38.252784 -20.663335 0 567300 -20.663411 -20.663411 0.49280226 -1.5834099 2.3414198 0.72039685 -20.663411 0 567400 -20.663414 -20.663414 0.087858877 0.105291 -0.22174981 0.38003545 -20.663414 0 567500 -20.663415 -20.663415 -0.15468597 -0.26474489 -0.20740687 0.0080938617 -20.663415 0 567600 -20.663415 -20.663415 -0.31913429 -0.17257418 -0.39072174 -0.39410695 -20.663415 0 567700 -20.663415 -20.663415 0.040373544 0.020168497 0.05210114 0.048850995 -20.663415 0 567800 -20.663415 -20.663415 0.014650585 0.032150068 0.0089548076 0.0028468793 -20.663415 0 567900 -20.663415 -20.663415 -8.7250626e-05 0.0019799077 0.0020390484 -0.0042807079 -20.663415 0 568000 -20.663415 -20.663415 -0.00011563251 6.8282553e-05 -0.00064581298 0.0002306329 -20.663415 0 568100 -20.663415 -20.663415 -3.424446e-06 -3.5336261e-06 4.6415035e-05 -5.3154747e-05 -20.663415 0 568200 -20.663415 -20.663415 1.7062737e-07 -7.2145891e-07 -6.8530935e-07 1.9186504e-06 -20.663415 0 568259 -20.663415 -20.663415 -4.651707e-08 -5.6426067e-08 -7.9792788e-08 -3.3323536e-09 -20.663415 0 Loop time of 1.51034 on 1 procs for 997 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 = -20.6633351749 -20.6634152451 -20.6634152451 Force two-norm initial, final = 0.0516373 1.57812e-10 Force max component initial, final = 0.0487862 1.01776e-10 Final line search alpha, max atom move = 1 1.01776e-10 Iterations, force evaluations = 997 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2795 | 1.2795 | 1.2795 | 0.0 | 84.72 Neigh | 0.011717 | 0.011717 | 0.011717 | 0.0 | 0.78 Comm | 0.058088 | 0.058088 | 0.058088 | 0.0 | 3.85 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.02 Modify | 0.0014963 | 0.0014963 | 0.0014963 | 0.0 | 0.10 Other | | 0.1592 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54214 ave 54214 max 54214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54214 Ave neighs/atom = 467.362 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568259 -20.662082 -20.662082 5.4103277 -2.6715082 2.3854086 16.517083 -20.662082 0 568300 -20.662098 -20.662098 -0.48818636 -2.308103 0.81827515 0.025268744 -20.662098 0 568400 -20.662099 -20.662099 -0.080321485 0.069020253 -0.18623655 -0.12374816 -20.662099 0 568500 -20.662099 -20.662099 0.020365662 0.014930558 0.027600755 0.018565672 -20.662099 0 568600 -20.662099 -20.662099 3.7415636e-05 -0.0004659741 0.0012612394 -0.00068301838 -20.662099 0 568700 -20.662099 -20.662099 -4.4633996e-05 -0.00013113675 9.9766753e-06 -1.2741913e-05 -20.662099 0 568800 -20.662099 -20.662099 -3.5359899e-08 -1.1856956e-07 8.4887772e-08 -7.2397912e-08 -20.662099 0 568900 -20.662099 -20.662099 -2.2614017e-09 -3.3525656e-09 -7.2323435e-11 -3.359316e-09 -20.662099 0 568905 -20.662099 -20.662099 5.8400161e-09 9.8700707e-09 1.2602431e-10 7.5239533e-09 -20.662099 0 Loop time of 1.0015 on 1 procs for 646 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 = -20.662081853 -20.6620986706 -20.6620986706 Force two-norm initial, final = 0.0224 1.59396e-11 Force max component initial, final = 0.0210679 1.25902e-11 Final line search alpha, max atom move = 1 1.25902e-11 Iterations, force evaluations = 646 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84512 | 0.84512 | 0.84512 | 0.0 | 84.39 Neigh | 0.0045068 | 0.0045068 | 0.0045068 | 0.0 | 0.45 Comm | 0.039934 | 0.039934 | 0.039934 | 0.0 | 3.99 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.03 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.10 Other | | 0.1106 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54215 ave 54215 max 54215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54215 Ave neighs/atom = 467.371 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 : 568905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568905 -20.662493 -20.662493 -1.697512 0.75359071 -0.74802686 -5.0980997 -20.662493 0 569000 -20.662496 -20.662496 0.10229495 0.25499959 -0.23707612 0.28896139 -20.662496 0 569100 -20.662496 -20.662496 0.074631149 0.17903172 0.17185759 -0.12699586 -20.662496 0 569200 -20.662496 -20.662496 0.026896365 -0.017359875 -0.002188428 0.1002374 -20.662496 0 569300 -20.662496 -20.662496 0.014827579 0.0046128932 0.01252101 0.027348835 -20.662496 0 569400 -20.662496 -20.662496 0.003404896 0.0020133039 0.0014065037 0.0067948803 -20.662496 0 569500 -20.662496 -20.662496 0.0019077821 0.0020612646 -0.0010734908 0.0047355724 -20.662496 0 569600 -20.662496 -20.662496 0.0023477312 0.008833961 -0.0039215268 0.0021307594 -20.662496 0 569700 -20.662496 -20.662496 -4.095536e-05 0.00020244983 0.00015985601 -0.00048517192 -20.662496 0 569800 -20.662496 -20.662496 -3.7219529e-08 3.8863494e-08 -7.611028e-08 -7.4411801e-08 -20.662496 0 569874 -20.662496 -20.662496 -3.1588821e-09 -2.7260805e-09 -1.9558113e-09 -4.7947546e-09 -20.662496 0 Loop time of 1.41268 on 1 procs for 969 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 = -20.6624932423 -20.6624962599 -20.6624962599 Force two-norm initial, final = 0.00711214 7.77695e-12 Force max component initial, final = 0.00650307 6.11614e-12 Final line search alpha, max atom move = 1 6.11614e-12 Iterations, force evaluations = 969 1935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2023 | 1.2023 | 1.2023 | 0.0 | 85.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056045 | 0.056045 | 0.056045 | 0.0 | 3.97 Output | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.03 Modify | 0.0013831 | 0.0013831 | 0.0013831 | 0.0 | 0.10 Other | | 0.1525 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54213 ave 54213 max 54213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54213 Ave neighs/atom = 467.353 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 : 569874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569874 -20.664564 -20.664564 -8.4723842 3.9421669 -3.8187308 -25.540589 -20.664564 0 569900 -20.664599 -20.664599 0.13151969 -0.31831073 0.35504878 0.35782101 -20.664599 0 570000 -20.664602 -20.664602 -0.022803345 -0.060560153 -0.066018257 0.058168376 -20.664602 0 570100 -20.664602 -20.664602 -0.00022221982 -0.004219026 0.0007431015 0.0028092651 -20.664602 0 570200 -20.664602 -20.664602 0.0035430457 -0.0023731457 0.0066053078 0.006396975 -20.664602 0 570282 -20.664602 -20.664602 2.5277522e-07 1.482892e-06 -1.7178441e-06 9.9327775e-07 -20.664602 0 Loop time of 0.597735 on 1 procs for 408 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 = -20.6645641434 -20.6646019295 -20.6646019295 Force two-norm initial, final = 0.0344903 3.28924e-08 Force max component initial, final = 0.0325787 9.73385e-09 Final line search alpha, max atom move = 0.5 4.86692e-09 Iterations, force evaluations = 408 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50624 | 0.50624 | 0.50624 | 0.0 | 84.69 Neigh | 0.0036869 | 0.0036869 | 0.0036869 | 0.0 | 0.62 Comm | 0.023746 | 0.023746 | 0.023746 | 0.0 | 3.97 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.10 Other | | 0.06336 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54235 ave 54235 max 54235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54235 Ave neighs/atom = 467.543 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 : 570282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570282 -20.668294 -20.668294 -14.536032 7.1375609 -6.5198355 -44.225821 -20.668294 0 570300 -20.668397 -20.668397 -1.4993616 -2.4561852 -2.0919944 0.050094686 -20.668397 0 570400 -20.66841 -20.66841 -0.51585638 0.33365015 -0.53633763 -1.3448817 -20.66841 0 570500 -20.668411 -20.668411 -0.58310158 -0.95085109 -0.94752746 0.14907381 -20.668411 0 570600 -20.668411 -20.668411 0.0715942 0.12208151 -0.13336871 0.2260698 -20.668411 0 570700 -20.668411 -20.668411 -0.021253333 -0.020437432 -0.075085506 0.03176294 -20.668411 0 570800 -20.668411 -20.668411 0.0012266898 -0.00018571184 0.0017200043 0.0021457768 -20.668411 0 570900 -20.668411 -20.668411 2.4322448e-06 7.0566721e-06 4.9224587e-06 -4.6823963e-06 -20.668411 0 570994 -20.668411 -20.668411 9.1913612e-10 -3.4840654e-09 -3.9065999e-09 1.0148074e-08 -20.668411 0 Loop time of 1.10069 on 1 procs for 712 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 = -20.6682944505 -20.6684110888 -20.6684110888 Force two-norm initial, final = 0.0598133 4.40843e-11 Force max component initial, final = 0.0564082 1.29436e-11 Final line search alpha, max atom move = 0.5 6.47179e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9216 | 0.9216 | 0.9216 | 0.0 | 83.73 Neigh | 0.015007 | 0.015007 | 0.015007 | 0.0 | 1.36 Comm | 0.043653 | 0.043653 | 0.043653 | 0.0 | 3.97 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.10 Other | | 0.1191 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54211 ave 54211 max 54211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54211 Ave neighs/atom = 467.336 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 : 570994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570994 -20.673654 -20.673654 -21.404612 9.1571412 -9.5891028 -63.781875 -20.673654 0 571000 -20.673817 -20.673817 3.4509497 6.4161728 1.4939941 2.4426823 -20.673817 0 571100 -20.673891 -20.673891 -0.34088767 0.085285205 -1.1288588 0.020910582 -20.673891 0 571200 -20.673892 -20.673892 0.47986439 0.22272469 0.87421352 0.34265495 -20.673892 0 571300 -20.673892 -20.673892 -0.035192222 -0.033493926 -0.069124358 -0.0029583824 -20.673892 0 571400 -20.673892 -20.673892 0.0013297741 0.0017562734 -0.0021830272 0.0044160761 -20.673892 0 571500 -20.673892 -20.673892 0.00032835452 0.00046870767 0.00083657374 -0.00032021785 -20.673892 0 571600 -20.673892 -20.673892 -0.00010241679 -5.8727977e-05 -0.0001357701 -0.0001127523 -20.673892 0 571700 -20.673892 -20.673892 3.9730626e-07 4.3761783e-07 4.6863823e-07 2.8566271e-07 -20.673892 0 571748 -20.673892 -20.673892 3.0165695e-07 3.8305517e-07 -1.4803322e-07 6.699489e-07 -20.673892 0 Loop time of 1.12789 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 = -20.6736542473 -20.6738924685 -20.6738924685 Force two-norm initial, final = 0.0859635 1.44682e-09 Force max component initial, final = 0.0813393 8.5438e-10 Final line search alpha, max atom move = 1 8.5438e-10 Iterations, force evaluations = 754 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94592 | 0.94592 | 0.94592 | 0.0 | 83.87 Neigh | 0.014779 | 0.014779 | 0.014779 | 0.0 | 1.31 Comm | 0.044848 | 0.044848 | 0.044848 | 0.0 | 3.98 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.03 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.10 Other | | 0.1209 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54242 ave 54242 max 54242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54242 Ave neighs/atom = 467.603 Neighbor list builds = 15 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 : 571748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571748 -20.680573 -20.680573 -26.843681 11.878775 -12.244254 -80.165566 -20.680573 0 571800 -20.680945 -20.680945 1.3003139 -4.07015 0.80556133 7.1655305 -20.680945 0 571900 -20.680959 -20.680959 0.085313417 0.16085857 -0.24550576 0.34058744 -20.680959 0 572000 -20.680959 -20.680959 0.050140282 0.14088297 0.05210757 -0.042569699 -20.680959 0 572100 -20.680959 -20.680959 0.0090232792 0.06129811 -0.096384158 0.062155886 -20.680959 0 572200 -20.680959 -20.680959 0.0039037866 0.0068175407 -0.010668487 0.015562306 -20.680959 0 572300 -20.680959 -20.680959 5.6265747e-06 -0.0001045721 5.8824311e-06 0.00011556939 -20.680959 0 572400 -20.680959 -20.680959 7.5098076e-07 1.0228917e-06 -2.7715513e-06 4.0016019e-06 -20.680959 0 572468 -20.680959 -20.680959 5.4504921e-07 5.6247236e-08 8.7821441e-07 7.0068599e-07 -20.680959 0 Loop time of 1.10689 on 1 procs for 720 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 = -20.6805732513 -20.6809589959 -20.6809589959 Force two-norm initial, final = 0.108183 1.82134e-09 Force max component initial, final = 0.102211 1.11946e-09 Final line search alpha, max atom move = 1 1.11946e-09 Iterations, force evaluations = 720 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91788 | 0.91788 | 0.91788 | 0.0 | 82.92 Neigh | 0.025524 | 0.025524 | 0.025524 | 0.0 | 2.31 Comm | 0.045114 | 0.045114 | 0.045114 | 0.0 | 4.08 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.03 Modify | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 0.10 Other | | 0.1169 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54291 ave 54291 max 54291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54291 Ave neighs/atom = 468.026 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 : 572468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572468 -20.688875 -20.688875 -31.918142 14.118907 -15.341423 -94.531911 -20.688875 0 572500 -20.68938 -20.68938 -5.4227202 -19.578811 0.20649212 3.1041577 -20.68938 0 572600 -20.689418 -20.689418 -0.61119746 -0.041095561 -0.99167444 -0.80082238 -20.689418 0 572700 -20.689418 -20.689418 -0.0057578459 0.49524167 -0.27742138 -0.23509383 -20.689418 0 572800 -20.689418 -20.689418 0.2240605 0.2150973 0.23501426 0.22206994 -20.689418 0 572900 -20.689419 -20.689419 0.096581911 0.047784909 0.1044163 0.13754452 -20.689419 0 573000 -20.689419 -20.689419 -0.0018274534 -0.0020597319 0.047293942 -0.05071657 -20.689419 0 573100 -20.689419 -20.689419 0.00064033663 0.014838134 -0.0073799647 -0.0055371599 -20.689419 0 573200 -20.689419 -20.689419 8.6799493e-05 0.00062221862 0.00069144914 -0.0010532693 -20.689419 0 573300 -20.689419 -20.689419 -6.2465636e-06 7.9635908e-06 -8.0681934e-06 -1.8635088e-05 -20.689419 0 573400 -20.689419 -20.689419 -4.3987078e-06 1.6343589e-06 -6.4161897e-06 -8.4142926e-06 -20.689419 0 573500 -20.689419 -20.689419 -1.1416173e-07 -1.2273564e-08 -1.6147675e-07 -1.6873487e-07 -20.689419 0 573518 -20.689419 -20.689419 3.0195315e-09 5.20663e-09 -1.3043641e-09 5.1563285e-09 -20.689419 0 Loop time of 1.61822 on 1 procs for 1050 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 = -20.6888751128 -20.6894185816 -20.6894185816 Force two-norm initial, final = 0.127732 1.52253e-11 Force max component initial, final = 0.120496 6.63405e-12 Final line search alpha, max atom move = 1 6.63405e-12 Iterations, force evaluations = 1050 2099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3723 | 1.3723 | 1.3723 | 0.0 | 84.80 Neigh | 0.017597 | 0.017597 | 0.017597 | 0.0 | 1.09 Comm | 0.059767 | 0.059767 | 0.059767 | 0.0 | 3.69 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.02 Modify | 0.0025156 | 0.0025156 | 0.0025156 | 0.0 | 0.16 Other | | 0.1657 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54417 ave 54417 max 54417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54417 Ave neighs/atom = 469.112 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573518 -20.698212 -20.698212 -34.881891 16.636624 -18.035902 -103.2464 -20.698212 0 573600 -20.698864 -20.698864 0.37634067 -0.24893491 0.38170215 0.99625478 -20.698864 0 573700 -20.698873 -20.698873 0.22021599 0.21832543 0.24454029 0.19778225 -20.698873 0 573800 -20.698874 -20.698874 0.013774944 0.0086558312 0.010724893 0.021944107 -20.698874 0 573900 -20.698874 -20.698874 -0.0027439421 -0.0065859953 -0.0076343176 0.0059884866 -20.698874 0 574000 -20.698874 -20.698874 -1.4951175e-05 -0.00015738104 0.00013556421 -2.3036697e-05 -20.698874 0 574048 -20.698874 -20.698874 -3.0884582e-05 0.0001013829 -0.000120078 -7.3958648e-05 -20.698874 0 Loop time of 0.839697 on 1 procs for 530 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.698212165 -20.6988735783 -20.6988735783 Force two-norm initial, final = 0.140048 2.29226e-07 Force max component initial, final = 0.131562 1.52968e-07 Final line search alpha, max atom move = 1 1.52968e-07 Iterations, force evaluations = 530 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67434 | 0.67434 | 0.67434 | 0.0 | 80.31 Neigh | 0.038307 | 0.038307 | 0.038307 | 0.0 | 4.56 Comm | 0.037063 | 0.037063 | 0.037063 | 0.0 | 4.41 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.11 Other | | 0.08889 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54361 ave 54361 max 54361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54361 Ave neighs/atom = 468.629 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574048 -20.707896 -20.707896 -35.974951 17.864753 -20.407024 -105.38258 -20.707896 0 574100 -20.708562 -20.708562 2.3881516 3.3459593 2.5826199 1.2358757 -20.708562 0 574200 -20.70859 -20.70859 -0.81594087 -0.85383465 -0.30732852 -1.2866594 -20.70859 0 574300 -20.70859 -20.70859 -0.26005673 -0.2091242 -0.13594123 -0.43510475 -20.70859 0 574400 -20.70859 -20.70859 -0.055385197 0.19945639 -0.17319874 -0.19241325 -20.70859 0 574500 -20.70859 -20.70859 0.034349976 0.0095612477 -0.0022086446 0.095697324 -20.70859 0 574600 -20.70859 -20.70859 0.00042394726 -0.00081868868 0.0019106159 0.00017991458 -20.70859 0 574700 -20.70859 -20.70859 3.7051381e-05 0.00063578549 -0.00043575727 -8.8874076e-05 -20.70859 0 574754 -20.70859 -20.70859 -1.7096357e-07 -7.3250518e-05 7.1825826e-05 9.1180091e-07 -20.70859 0 Loop time of 1.13043 on 1 procs for 706 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 = -20.707896274 -20.7085899121 -20.7085899121 Force two-norm initial, final = 0.143527 2.54737e-07 Force max component initial, final = 0.134239 9.32626e-08 Final line search alpha, max atom move = 0.5 4.66313e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93921 | 0.93921 | 0.93921 | 0.0 | 83.08 Neigh | 0.027303 | 0.027303 | 0.027303 | 0.0 | 2.42 Comm | 0.045434 | 0.045434 | 0.045434 | 0.0 | 4.02 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.03 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.10 Other | | 0.1171 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54389 ave 54389 max 54389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54389 Ave neighs/atom = 468.871 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 : 574754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574754 -20.716804 -20.716804 -31.986674 19.369725 -21.439134 -93.890612 -20.716804 0 574800 -20.717343 -20.717343 6.4884685 3.6626049 4.0552645 11.747536 -20.717343 0 574900 -20.717368 -20.717368 0.04323714 0.10260114 -0.0094077702 0.03651805 -20.717368 0 575000 -20.717368 -20.717368 0.002541519 -0.017030828 -0.012647529 0.037302915 -20.717368 0 575100 -20.717368 -20.717368 5.5969725e-06 2.6293695e-06 5.2196609e-05 -3.8035061e-05 -20.717368 0 575200 -20.717368 -20.717368 1.9693606e-05 1.7986998e-05 2.4328e-05 1.6765822e-05 -20.717368 0 575300 -20.717368 -20.717368 -4.9397946e-07 -5.0586042e-07 -5.7796381e-07 -3.9811413e-07 -20.717368 0 575400 -20.717368 -20.717368 2.0541766e-08 2.3416461e-08 2.6840309e-08 1.1368529e-08 -20.717368 0 575500 -20.717368 -20.717368 6.2000544e-10 -4.0395759e-10 -1.8057009e-09 4.0696748e-09 -20.717368 0 575507 -20.717368 -20.717368 -1.6449603e-11 -9.2793855e-09 1.4283712e-09 7.8016655e-09 -20.717368 0 Loop time of 1.224 on 1 procs for 753 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7168040466 -20.7173683401 -20.7173683401 Force two-norm initial, final = 0.129581 1.56376e-11 Force max component initial, final = 0.119559 1.18107e-11 Final line search alpha, max atom move = 1 1.18107e-11 Iterations, force evaluations = 753 1505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0146 | 1.0146 | 1.0146 | 0.0 | 82.90 Neigh | 0.031286 | 0.031286 | 0.031286 | 0.0 | 2.56 Comm | 0.047638 | 0.047638 | 0.047638 | 0.0 | 3.89 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.09 Other | | 0.1291 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54425 ave 54425 max 54425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54425 Ave neighs/atom = 469.181 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 : 575507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575507 -20.723259 -20.723259 -22.885234 19.78897 -20.929794 -67.514876 -20.723259 0 575600 -20.723553 -20.723553 -0.10309426 0.39947631 -0.53400706 -0.17475203 -20.723553 0 575700 -20.723553 -20.723553 0.18742525 0.28657796 0.16749499 0.10820281 -20.723553 0 575800 -20.723554 -20.723554 -0.00051283748 -0.0027472208 0.0026414723 -0.001432764 -20.723554 0 575900 -20.723554 -20.723554 0.0020954619 -0.0016203661 -0.00085529288 0.0087620448 -20.723554 0 576000 -20.723554 -20.723554 1.7777386e-05 -1.7170101e-05 9.5753542e-07 6.9544724e-05 -20.723554 0 576100 -20.723554 -20.723554 1.9166376e-05 1.2211246e-05 1.6799532e-05 2.848835e-05 -20.723554 0 576200 -20.723554 -20.723554 1.1111944e-07 1.2048237e-07 1.4261419e-07 7.0261769e-08 -20.723554 0 576213 -20.723554 -20.723554 3.2789464e-10 4.8637833e-09 -3.9842482e-09 1.0414883e-10 -20.723554 0 Loop time of 1.03442 on 1 procs for 706 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7232587594 -20.7235535122 -20.7235535122 Force two-norm initial, final = 0.0966162 8.44491e-11 Force max component initial, final = 0.085947 1.71299e-11 Final line search alpha, max atom move = 0.5 8.56495e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86455 | 0.86455 | 0.86455 | 0.0 | 83.58 Neigh | 0.021199 | 0.021199 | 0.021199 | 0.0 | 2.05 Comm | 0.038743 | 0.038743 | 0.038743 | 0.0 | 3.75 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.07 Other | | 0.109 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54453 ave 54453 max 54453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54453 Ave neighs/atom = 469.422 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 : 576213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576213 -20.72537 -20.72537 -6.7883982 19.302148 -18.34035 -21.326992 -20.72537 0 576300 -20.725415 -20.725415 0.065197972 0.47063628 0.20073517 -0.47577753 -20.725415 0 576400 -20.725416 -20.725416 -0.0095878488 0.012958678 0.001640675 -0.043362899 -20.725416 0 576500 -20.725416 -20.725416 -0.00016872847 9.9300189e-05 0.00025449676 -0.00085998237 -20.725416 0 576571 -20.725416 -20.725416 1.9392853e-06 -3.8965232e-05 -4.336562e-05 8.8148708e-05 -20.725416 0 Loop time of 0.708284 on 1 procs for 358 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7253698186 -20.7254156444 -20.7254156444 Force two-norm initial, final = 0.0444613 3.25091e-07 Force max component initial, final = 0.027144 1.12194e-07 Final line search alpha, max atom move = 0.5 5.60971e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57918 | 0.57918 | 0.57918 | 0.0 | 81.77 Neigh | 0.004406 | 0.004406 | 0.004406 | 0.0 | 0.62 Comm | 0.043018 | 0.043018 | 0.043018 | 0.0 | 6.07 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.06 Other | | 0.08119 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54473 ave 54473 max 54473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54473 Ave neighs/atom = 469.595 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 : 576571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576571 -20.721837 -20.721837 14.10408 17.015447 -13.469483 38.766277 -20.721837 0 576600 -20.721933 -20.721933 1.3257334 1.4868336 2.293617 0.19674972 -20.721933 0 576700 -20.721941 -20.721941 -0.48826269 -0.1871115 -1.1387844 -0.1388922 -20.721941 0 576800 -20.721942 -20.721942 -0.33257273 -0.37211435 -0.41607942 -0.2095244 -20.721942 0 576900 -20.721943 -20.721943 -0.40699291 -0.43379979 -0.42438165 -0.3627973 -20.721943 0 577000 -20.721943 -20.721943 -0.01428323 -0.10046508 -0.025998295 0.083613683 -20.721943 0 577080 -20.721943 -20.721943 0.0028042885 -0.0032655322 0.00074037672 0.010938021 -20.721943 0 Loop time of 1.04665 on 1 procs for 509 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7218369916 -20.7219427848 -20.7219427848 Force two-norm initial, final = 0.0586415 1.49751e-05 Force max component initial, final = 0.049337 1.39202e-05 Final line search alpha, max atom move = 1 1.39202e-05 Iterations, force evaluations = 509 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85068 | 0.85068 | 0.85068 | 0.0 | 81.28 Neigh | 0.0071304 | 0.0071304 | 0.0071304 | 0.0 | 0.68 Comm | 0.10828 | 0.10828 | 0.10828 | 0.0 | 10.35 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.05 Other | | 0.07982 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54492 ave 54492 max 54492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54492 Ave neighs/atom = 469.759 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 : 577080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577080 -20.712913 -20.712913 35.11758 12.562241 -7.3829472 100.17345 -20.712913 0 577100 -20.713398 -20.713398 -0.43818865 24.856937 -8.8390809 -17.332423 -20.713398 0 577200 -20.713477 -20.713477 -0.0084030931 -0.0013221863 -0.06348588 0.039598787 -20.713477 0 577300 -20.713478 -20.713478 0.022883132 -0.057101812 0.25967796 -0.13392676 -20.713478 0 577400 -20.713478 -20.713478 -0.00026127341 -0.00095946114 -0.00023791453 0.00041355544 -20.713478 0 577500 -20.713478 -20.713478 -3.9517196e-05 -8.659634e-05 -2.8324694e-05 -3.6305534e-06 -20.713478 0 577600 -20.713478 -20.713478 -8.0415518e-07 -3.855254e-06 2.9702386e-06 -1.5274501e-06 -20.713478 0 577609 -20.713478 -20.713478 4.6862911e-07 -1.3030988e-06 1.2718093e-06 1.4371769e-06 -20.713478 0 Loop time of 0.791483 on 1 procs for 529 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7129132196 -20.7134779052 -20.7134779052 Force two-norm initial, final = 0.134014 3.1171e-09 Force max component initial, final = 0.127503 1.82915e-09 Final line search alpha, max atom move = 1 1.82915e-09 Iterations, force evaluations = 529 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65241 | 0.65241 | 0.65241 | 0.0 | 82.43 Neigh | 0.025292 | 0.025292 | 0.025292 | 0.0 | 3.20 Comm | 0.030872 | 0.030872 | 0.030872 | 0.0 | 3.90 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.08 Other | | 0.08206 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54477 ave 54477 max 54477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54477 Ave neighs/atom = 469.629 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 : 577609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577609 -20.700384 -20.700384 50.779801 6.3359287 -1.6525898 147.65607 -20.700384 0 577700 -20.701528 -20.701528 -0.86574304 -0.89131158 -2.2062178 0.50030025 -20.701528 0 577800 -20.701533 -20.701533 0.48252809 0.57146424 0.49586771 0.38025231 -20.701533 0 577900 -20.701533 -20.701533 -0.061549293 -0.26693568 0.1390028 -0.056715007 -20.701533 0 578000 -20.701533 -20.701533 0.0161786 -0.017206002 0.09429539 -0.028553589 -20.701533 0 578100 -20.701533 -20.701533 -0.016432787 -0.020184259 -0.004432987 -0.024681115 -20.701533 0 578200 -20.701533 -20.701533 8.46414e-06 0.00017361795 -0.00014234763 -5.8778987e-06 -20.701533 0 578207 -20.701533 -20.701533 -1.8868646e-06 -7.9106757e-06 2.570931e-06 -3.2084916e-07 -20.701533 0 Loop time of 1.82731 on 1 procs for 598 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7003840019 -20.7015330706 -20.7015330706 Force two-norm initial, final = 0.195657 4.54305e-08 Force max component initial, final = 0.187993 1.13602e-08 Final line search alpha, max atom move = 0.5 5.68011e-09 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4611 | 1.4611 | 1.4611 | 0.0 | 79.96 Neigh | 0.058975 | 0.058975 | 0.058975 | 0.0 | 3.23 Comm | 0.074124 | 0.074124 | 0.074124 | 0.0 | 4.06 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.05 Other | | 0.232 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54473 ave 54473 max 54473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54473 Ave neighs/atom = 469.595 Neighbor list builds = 35 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578207 -20.6864 -20.6864 59.720411 0.78839566 2.4082279 175.96461 -20.6864 0 578300 -20.687921 -20.687921 -1.0409608 -3.7522636 3.3038256 -2.6744445 -20.687921 0 578400 -20.687948 -20.687948 0.32922398 0.31746237 -0.11641987 0.78662943 -20.687948 0 578500 -20.687949 -20.687949 0.0017407012 0.076630324 -0.2079295 0.13652128 -20.687949 0 578600 -20.687949 -20.687949 0.03920407 0.1183034 0.16604848 -0.16673967 -20.687949 0 578700 -20.687949 -20.687949 0.012192993 0.044987905 0.0076726519 -0.016081579 -20.687949 0 578800 -20.687949 -20.687949 0.0020036823 0.0080234324 0.0075266815 -0.009539067 -20.687949 0 578900 -20.687949 -20.687949 0.0018907719 -0.001266741 -0.0052680406 0.012207097 -20.687949 0 579000 -20.687949 -20.687949 -0.0036740819 -0.0038995273 -0.0041559238 -0.0029667945 -20.687949 0 579100 -20.687949 -20.687949 0.0010063385 0.00038850422 0.00012692708 0.0025035841 -20.687949 0 579114 -20.687949 -20.687949 -0.00096797136 0.0011477236 0.0011889689 -0.0052406066 -20.687949 0 Loop time of 2.87236 on 1 procs for 907 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6864001997 -20.6879488999 -20.6879488999 Force two-norm initial, final = 0.232717 7.78847e-06 Force max component initial, final = 0.224126 6.67447e-06 Final line search alpha, max atom move = 1 6.67447e-06 Iterations, force evaluations = 907 1813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3939 | 2.3939 | 2.3939 | 0.0 | 83.34 Neigh | 0.09824 | 0.09824 | 0.09824 | 0.0 | 3.42 Comm | 0.074085 | 0.074085 | 0.074085 | 0.0 | 2.58 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0012269 | 0.0012269 | 0.0012269 | 0.0 | 0.04 Other | | 0.3047 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54459 ave 54459 max 54459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54459 Ave neighs/atom = 469.474 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 : 579114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579114 -20.672593 -20.672593 60.615601 -4.7876508 4.492876 182.14158 -20.672593 0 579200 -20.674209 -20.674209 -12.813099 -22.832021 -11.454821 -4.1524557 -20.674209 0 579300 -20.67422 -20.67422 0.45047663 0.39866177 0.60949035 0.34327778 -20.67422 0 579400 -20.67422 -20.67422 0.19598094 0.12757868 -0.088414491 0.54877863 -20.67422 0 579500 -20.67422 -20.67422 0.073315949 0.1101426 0.21839443 -0.10858919 -20.67422 0 579600 -20.67422 -20.67422 0.0015710764 0.0035933316 0.0010812926 3.8604944e-05 -20.67422 0 579700 -20.67422 -20.67422 7.1703208e-06 -5.3578457e-05 7.7325683e-06 6.7356851e-05 -20.67422 0 579800 -20.67422 -20.67422 6.6571651e-06 3.2955854e-06 1.6771347e-05 -9.5436948e-08 -20.67422 0 579820 -20.67422 -20.67422 -8.1536727e-09 6.6820013e-08 -2.4873159e-08 -6.6407872e-08 -20.67422 0 Loop time of 1.53162 on 1 procs for 706 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6725931133 -20.6742204512 -20.6742204512 Force two-norm initial, final = 0.240969 2.09316e-09 Force max component initial, final = 0.232108 5.54853e-10 Final line search alpha, max atom move = 0.5 2.77427e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2099 | 1.2099 | 1.2099 | 0.0 | 79.00 Neigh | 0.029591 | 0.029591 | 0.029591 | 0.0 | 1.93 Comm | 0.092312 | 0.092312 | 0.092312 | 0.0 | 6.03 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.06 Other | | 0.1986 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54469 ave 54469 max 54469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54469 Ave neighs/atom = 469.56 Neighbor list builds = 27 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 : 579820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579820 -20.659831 -20.659831 57.857401 -7.650134 5.3496466 175.87269 -20.659831 0 579900 -20.661313 -20.661313 -0.38170689 -1.3191943 0.61610239 -0.44202877 -20.661313 0 580000 -20.661321 -20.661321 -0.61897295 -1.1983288 0.17879622 -0.83738627 -20.661321 0 580100 -20.661321 -20.661321 0.0035417589 -0.053232091 0.023361944 0.040495424 -20.661321 0 580200 -20.661321 -20.661321 0.0050391447 0.0051993426 -0.00068546976 0.010603561 -20.661321 0 580300 -20.661321 -20.661321 0.00031645079 -0.0061696404 -0.00097824773 0.0080972404 -20.661321 0 580400 -20.661321 -20.661321 -0.0019670463 -0.0034992995 -0.0030434405 0.00064160099 -20.661321 0 580406 -20.661321 -20.661321 0.0017892518 0.002973509 0.0017162272 0.00067801919 -20.661321 0 Loop time of 1.23192 on 1 procs for 586 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6598314863 -20.6613210772 -20.6613210772 Force two-norm initial, final = 0.232668 4.59266e-06 Force max component initial, final = 0.224234 3.79348e-06 Final line search alpha, max atom move = 1 3.79348e-06 Iterations, force evaluations = 586 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99505 | 0.99505 | 0.99505 | 0.0 | 80.77 Neigh | 0.028321 | 0.028321 | 0.028321 | 0.0 | 2.30 Comm | 0.037407 | 0.037407 | 0.037407 | 0.0 | 3.04 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.07 Other | | 0.1701 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54400 ave 54400 max 54400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54400 Ave neighs/atom = 468.966 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 : 580406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580406 -20.656944 -20.656944 17.829249 3.9965525 -5.1474278 54.638622 -20.656944 0 580500 -20.657099 -20.657099 2.2027942 2.8877578 2.1171818 1.6034431 -20.657099 0 580600 -20.6571 -20.6571 -0.22930475 -0.049689001 -0.90113767 0.26291244 -20.6571 0 580700 -20.6571 -20.6571 0.13800648 0.42273621 0.11577403 -0.12449079 -20.6571 0 580800 -20.6571 -20.6571 0.016851656 -0.031407669 -0.07196677 0.15392941 -20.6571 0 580900 -20.657101 -20.657101 0.13192352 0.1185933 0.17779881 0.099378444 -20.657101 0 581000 -20.657101 -20.657101 0.037515467 0.070273993 0.099752436 -0.057480029 -20.657101 0 581100 -20.657101 -20.657101 -0.0051231024 0.032902793 0.014575013 -0.062847113 -20.657101 0 581200 -20.657101 -20.657101 -0.0016453426 -0.0018667179 -0.0014900837 -0.0015792263 -20.657101 0 581300 -20.657101 -20.657101 0.00040550643 -0.00017881043 0.0003471355 0.0010481942 -20.657101 0 581400 -20.657101 -20.657101 7.9045359e-06 0.00011971621 9.8006054e-05 -0.00019400865 -20.657101 0 581428 -20.657101 -20.657101 3.0815593e-05 0.00013519759 3.4283649e-05 -7.7034464e-05 -20.657101 0 Loop time of 3.40232 on 1 procs for 1022 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6569444378 -20.6571005605 -20.6571005605 Force two-norm initial, final = 0.0726546 2.55091e-07 Force max component initial, final = 0.0696989 1.72491e-07 Final line search alpha, max atom move = 1 1.72491e-07 Iterations, force evaluations = 1022 2043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8614 | 2.8614 | 2.8614 | 0.0 | 84.10 Neigh | 0.034842 | 0.034842 | 0.034842 | 0.0 | 1.02 Comm | 0.10319 | 0.10319 | 0.10319 | 0.0 | 3.03 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.01 Modify | 0.0015934 | 0.0015934 | 0.0015934 | 0.0 | 0.05 Other | | 0.4009 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54392 ave 54392 max 54392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54392 Ave neighs/atom = 468.897 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 : 581428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581428 -20.644288 -20.644288 52.238852 -8.8013215 4.1687723 161.34911 -20.644288 0 581500 -20.645517 -20.645517 0.86601133 4.0222696 -1.2729952 -0.15124045 -20.645517 0 581600 -20.64554 -20.64554 0.15442493 0.23495613 0.15899412 0.069324535 -20.64554 0 581700 -20.645541 -20.645541 -0.019724805 -0.028167856 -0.0086785084 -0.022328049 -20.645541 0 581800 -20.645541 -20.645541 -0.00087141847 0.00082285338 -0.0028635216 -0.00057358719 -20.645541 0 581900 -20.645541 -20.645541 -0.00096590195 -0.0038292395 0.00051595717 0.0004155765 -20.645541 0 581935 -20.645541 -20.645541 0.0001052203 2.1159685e-05 0.0003066115 -1.2110295e-05 -20.645541 0 Loop time of 1.70123 on 1 procs for 507 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6442879838 -20.6455407105 -20.6455407105 Force two-norm initial, final = 0.213478 6.71842e-07 Force max component initial, final = 0.205858 3.91359e-07 Final line search alpha, max atom move = 1 3.91359e-07 Iterations, force evaluations = 507 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3111 | 1.3111 | 1.3111 | 0.0 | 77.07 Neigh | 0.070853 | 0.070853 | 0.070853 | 0.0 | 4.16 Comm | 0.061315 | 0.061315 | 0.061315 | 0.0 | 3.60 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.04 Other | | 0.257 | | | 15.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54310 ave 54310 max 54310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54310 Ave neighs/atom = 468.19 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 : 581935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581935 -20.634712 -20.634712 44.605643 -9.5183619 3.722133 139.61316 -20.634712 0 582000 -20.635641 -20.635641 -6.0671206 -4.7356584 -10.10884 -3.3568633 -20.635641 0 582100 -20.635653 -20.635653 -0.017913051 0.10384609 0.002816648 -0.16040189 -20.635653 0 582200 -20.635654 -20.635654 -0.025437356 -0.023596936 -0.014988736 -0.037726396 -20.635654 0 582300 -20.635654 -20.635654 -0.020358973 -0.024279898 -0.01832019 -0.01847683 -20.635654 0 582374 -20.635654 -20.635654 -0.0055200183 -0.010580941 -0.0026478526 -0.0033312618 -20.635654 0 Loop time of 1.30945 on 1 procs for 439 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6347122585 -20.6356536206 -20.6356536206 Force two-norm initial, final = 0.184818 1.49632e-05 Force max component initial, final = 0.178212 1.35128e-05 Final line search alpha, max atom move = 1 1.35128e-05 Iterations, force evaluations = 439 877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1134 | 1.1134 | 1.1134 | 0.0 | 85.03 Neigh | 0.040102 | 0.040102 | 0.040102 | 0.0 | 3.06 Comm | 0.040943 | 0.040943 | 0.040943 | 0.0 | 3.13 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.04 Other | | 0.1143 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54262 ave 54262 max 54262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54262 Ave neighs/atom = 467.776 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 : 582374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582374 -20.626801 -20.626801 36.625752 -9.48716 3.097231 116.26718 -20.626801 0 582400 -20.627406 -20.627406 14.470476 16.503293 6.1788858 20.729249 -20.627406 0 582500 -20.627461 -20.627461 -0.0096645282 0.26738214 -0.072130335 -0.22424539 -20.627461 0 582600 -20.627462 -20.627462 -0.052005823 -0.0060429142 -0.16804493 0.018070377 -20.627462 0 582700 -20.627462 -20.627462 0.0055882107 0.0063014647 0.0057710096 0.0046921576 -20.627462 0 582729 -20.627462 -20.627462 -1.6353357e-07 -1.3766237e-05 1.251433e-05 7.6130644e-07 -20.627462 0 Loop time of 1.06814 on 1 procs for 355 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6268007044 -20.6274617146 -20.6274617146 Force two-norm initial, final = 0.154044 5.51086e-08 Force max component initial, final = 0.148475 1.75869e-08 Final line search alpha, max atom move = 0.5 8.79343e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84216 | 0.84216 | 0.84216 | 0.0 | 78.84 Neigh | 0.049276 | 0.049276 | 0.049276 | 0.0 | 4.61 Comm | 0.02104 | 0.02104 | 0.02104 | 0.0 | 1.97 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.04 Other | | 0.1551 | | | 14.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54234 ave 54234 max 54234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54234 Ave neighs/atom = 467.534 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 : 582729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582729 -20.620495 -20.620495 28.985316 -8.5392035 2.4806299 93.01452 -20.620495 0 582800 -20.620909 -20.620909 -0.60942694 2.2939115 -2.6092591 -1.5129332 -20.620909 0 582900 -20.620923 -20.620923 0.6390351 1.0700983 -0.11103271 0.95803969 -20.620923 0 583000 -20.620923 -20.620923 -0.10073394 -0.36441422 0.14223439 -0.080021976 -20.620923 0 583100 -20.620924 -20.620924 0.026073424 0.29475065 -0.11210367 -0.10442671 -20.620924 0 583200 -20.620924 -20.620924 -0.010273279 -0.0062232991 -0.014751261 -0.0098452756 -20.620924 0 583300 -20.620924 -20.620924 0.0012572572 -0.0016943852 0.0018063078 0.0036598492 -20.620924 0 583400 -20.620924 -20.620924 -5.1771185e-05 -7.4990967e-05 2.27552e-06 -8.2598108e-05 -20.620924 0 583435 -20.620924 -20.620924 -6.6694919e-09 -9.6813475e-08 4.6910191e-08 2.9894808e-08 -20.620924 0 Loop time of 1.81564 on 1 procs for 706 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6204947672 -20.6209236787 -20.6209236787 Force two-norm initial, final = 0.12332 2.42735e-08 Force max component initial, final = 0.118824 5.66658e-09 Final line search alpha, max atom move = 0.5 2.83329e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4672 | 1.4672 | 1.4672 | 0.0 | 80.81 Neigh | 0.10086 | 0.10086 | 0.10086 | 0.0 | 5.56 Comm | 0.075433 | 0.075433 | 0.075433 | 0.0 | 4.15 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.05 Other | | 0.171 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54250 ave 54250 max 54250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54250 Ave neighs/atom = 467.672 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 : 583435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583435 -20.615743 -20.615743 22.111272 -6.2562201 2.3643345 70.225703 -20.615743 0 583500 -20.615981 -20.615981 1.7586484 2.1171262 1.2022802 1.9565389 -20.615981 0 583600 -20.615991 -20.615991 -0.11437069 -0.016208969 0.27982267 -0.60672577 -20.615991 0 583700 -20.615991 -20.615991 0.035032455 -0.093070056 0.11033294 0.087834482 -20.615991 0 583800 -20.615991 -20.615991 0.0016029292 0.0016788608 0.0015816914 0.0015482352 -20.615991 0 583900 -20.615991 -20.615991 0.0019109169 0.0053005508 0.0040805391 -0.0036483393 -20.615991 0 584000 -20.615991 -20.615991 -0.0011424159 -0.00069614083 -0.00012117239 -0.0026099346 -20.615991 0 584100 -20.615991 -20.615991 -0.00020882501 -0.00034617939 -0.00020995651 -7.033912e-05 -20.615991 0 584141 -20.615991 -20.615991 -2.0217884e-08 -7.5606425e-06 6.2191324e-06 1.2808565e-06 -20.615991 0 Loop time of 2.52399 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6157430817 -20.6159914929 -20.6159914929 Force two-norm initial, final = 0.0931013 5.99956e-08 Force max component initial, final = 0.0897386 1.64426e-08 Final line search alpha, max atom move = 0.5 8.22128e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0456 | 2.0456 | 2.0456 | 0.0 | 81.04 Neigh | 0.056849 | 0.056849 | 0.056849 | 0.0 | 2.25 Comm | 0.078898 | 0.078898 | 0.078898 | 0.0 | 3.13 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 0.04 Other | | 0.3413 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54225 ave 54225 max 54225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54225 Ave neighs/atom = 467.457 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 : 584141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584141 -20.612489 -20.612489 14.683392 -5.2895582 1.304748 48.034986 -20.612489 0 584200 -20.612606 -20.612606 0.95203405 3.9916012 0.44729924 -1.5827983 -20.612606 0 584300 -20.612607 -20.612607 0.011618222 0.029180805 0.018188998 -0.012515137 -20.612607 0 584400 -20.612607 -20.612607 -0.00031300494 -0.00043194041 -0.00046497996 -4.2094437e-05 -20.612607 0 584500 -20.612607 -20.612607 7.689659e-06 6.149864e-06 8.1054961e-06 8.8136168e-06 -20.612607 0 584526 -20.612607 -20.612607 -2.8235401e-06 -1.7516391e-06 -2.8990514e-06 -3.8199298e-06 -20.612607 0 Loop time of 1.38295 on 1 procs for 385 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.612488645 -20.6126071718 -20.6126071718 Force two-norm initial, final = 0.0637942 6.98665e-08 Force max component initial, final = 0.0613961 1.47935e-08 Final line search alpha, max atom move = 0.5 7.39675e-09 Iterations, force evaluations = 385 769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1249 | 1.1249 | 1.1249 | 0.0 | 81.34 Neigh | 0.032024 | 0.032024 | 0.032024 | 0.0 | 2.32 Comm | 0.042642 | 0.042642 | 0.042642 | 0.0 | 3.08 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.04 Other | | 0.1827 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54233 ave 54233 max 54233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54233 Ave neighs/atom = 467.526 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 : 584526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584526 -20.610695 -20.610695 8.3162219 -2.384602 0.71420444 26.619063 -20.610695 0 584600 -20.610731 -20.610731 0.93645205 1.7564516 0.561329 0.49157554 -20.610731 0 584700 -20.610732 -20.610732 -0.066846411 -0.24987678 -0.52853981 0.57787736 -20.610732 0 584800 -20.610733 -20.610733 -0.090097053 -0.16824241 0.16547916 -0.26752791 -20.610733 0 584900 -20.610733 -20.610733 0.1026417 0.095567058 0.060398503 0.15195954 -20.610733 0 585000 -20.610733 -20.610733 0.00707945 0.019195777 0.012756189 -0.010713615 -20.610733 0 585100 -20.610733 -20.610733 0.0013128991 0.00046764752 0.001223369 0.0022476807 -20.610733 0 585101 -20.610733 -20.610733 2.5785767e-06 0.00014345641 -0.00012947335 -6.2473226e-06 -20.610733 0 Loop time of 2.11966 on 1 procs for 575 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6106946871 -20.610732676 -20.610732676 Force two-norm initial, final = 0.0353099 5.02794e-07 Force max component initial, final = 0.0340287 1.83406e-07 Final line search alpha, max atom move = 1 1.83406e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7905 | 1.7905 | 1.7905 | 0.0 | 84.47 Neigh | 0.0082829 | 0.0082829 | 0.0082829 | 0.0 | 0.39 Comm | 0.078271 | 0.078271 | 0.078271 | 0.0 | 3.69 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.04 Other | | 0.2416 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54203 ave 54203 max 54203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54203 Ave neighs/atom = 467.267 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 : 585101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585101 -20.610336 -20.610336 2.3850595 0.38391617 0.61385466 6.1574078 -20.610336 0 585200 -20.61034 -20.61034 0.015254026 0.0093770878 -0.15551399 0.19189898 -20.61034 0 585300 -20.61034 -20.61034 0.00033213932 -0.0001344887 0.00083621715 0.00029468951 -20.61034 0 585369 -20.61034 -20.61034 -3.2831106e-05 -3.7029188e-06 -1.5370714e-05 -7.9419685e-05 -20.61034 0 Loop time of 0.913424 on 1 procs for 268 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6103363569 -20.6103399402 -20.6103399402 Force two-norm initial, final = 0.00835904 1.04453e-07 Force max component initial, final = 0.00787207 1.01536e-07 Final line search alpha, max atom move = 1 1.01536e-07 Iterations, force evaluations = 268 535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80957 | 0.80957 | 0.80957 | 0.0 | 88.63 Neigh | 0.001797 | 0.001797 | 0.001797 | 0.0 | 0.20 Comm | 0.032922 | 0.032922 | 0.032922 | 0.0 | 3.60 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.04 Other | | 0.06872 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54204 ave 54204 max 54204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54204 Ave neighs/atom = 467.276 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 : 585369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585369 -20.611411 -20.611411 -4.6122558 1.2351386 -0.1289741 -14.942932 -20.611411 0 585400 -20.611422 -20.611422 1.0464219 1.4979186 2.6469254 -1.0055782 -20.611422 0 585500 -20.611424 -20.611424 -0.64466294 -0.41785593 -0.85599669 -0.66013619 -20.611424 0 585600 -20.611424 -20.611424 -0.11025358 -0.13899532 -0.24119335 0.049427924 -20.611424 0 585700 -20.611425 -20.611425 -0.04285302 -0.13722585 -0.038376981 0.047043769 -20.611425 0 585800 -20.611425 -20.611425 -0.0037498749 -0.0039201123 -0.010926242 0.0035967301 -20.611425 0 585900 -20.611425 -20.611425 0.00078572816 0.0011124428 0.0006623248 0.00058241688 -20.611425 0 586000 -20.611425 -20.611425 -6.5712113e-06 -2.0971374e-05 -9.5352531e-07 2.2112658e-06 -20.611425 0 586075 -20.611425 -20.611425 -2.5051366e-10 2.3928683e-08 -1.0958037e-08 -1.3722187e-08 -20.611425 0 Loop time of 2.49714 on 1 procs for 706 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6114111639 -20.6114245805 -20.6114245805 Force two-norm initial, final = 0.0198493 2.76715e-10 Force max component initial, final = 0.0191046 6.09443e-11 Final line search alpha, max atom move = 0.5 3.04722e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1346 | 2.1346 | 2.1346 | 0.0 | 85.48 Neigh | 0.01816 | 0.01816 | 0.01816 | 0.0 | 0.73 Comm | 0.06027 | 0.06027 | 0.06027 | 0.0 | 2.41 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0010853 | 0.0010853 | 0.0010853 | 0.0 | 0.04 Other | | 0.2828 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54209 ave 54209 max 54209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54209 Ave neighs/atom = 467.319 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 : 586075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586075 -20.613932 -20.613932 -10.556824 3.7008498 -0.79639174 -34.574931 -20.613932 0 586100 -20.613992 -20.613992 2.6861905 4.2634098 3.0236483 0.77151352 -20.613992 0 586200 -20.613999 -20.613999 -0.023115557 0.030660807 -0.074880426 -0.025127053 -20.613999 0 586300 -20.613999 -20.613999 -0.015574553 -0.020868159 -0.013479511 -0.012375989 -20.613999 0 586400 -20.613999 -20.613999 0.0021710206 -0.040335225 -0.0025776525 0.049425939 -20.613999 0 586500 -20.613999 -20.613999 -0.0013425013 -0.0013388371 -0.00094177042 -0.0017468962 -20.613999 0 586507 -20.613999 -20.613999 -0.001297119 -0.0016753026 -0.0023314458 0.00011539147 -20.613999 0 Loop time of 1.3436 on 1 procs for 432 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6139319494 -20.6139985998 -20.6139985998 Force two-norm initial, final = 0.0459063 3.84981e-06 Force max component initial, final = 0.0442019 2.98028e-06 Final line search alpha, max atom move = 1 2.98028e-06 Iterations, force evaluations = 432 863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1459 | 1.1459 | 1.1459 | 0.0 | 85.28 Neigh | 0.014809 | 0.014809 | 0.014809 | 0.0 | 1.10 Comm | 0.060491 | 0.060491 | 0.060491 | 0.0 | 4.50 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.06 Other | | 0.1214 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54194 ave 54194 max 54194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54194 Ave neighs/atom = 467.19 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 : 586507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586507 -20.617928 -20.617928 -16.870266 5.0392269 -1.6067661 -54.043258 -20.617928 0 586600 -20.61809 -20.61809 -0.80219294 -1.1125004 -1.5693261 0.2752477 -20.61809 0 586700 -20.618091 -20.618091 0.34006954 0.0095042133 0.68809836 0.32260604 -20.618091 0 586800 -20.618091 -20.618091 -0.080008437 -0.13418446 0.10486066 -0.21070152 -20.618091 0 586900 -20.618091 -20.618091 -0.0024520798 -0.017018607 0.0022563332 0.0074060346 -20.618091 0 587000 -20.618091 -20.618091 2.3580636e-05 0.0018516635 -0.00053326337 -0.0012476582 -20.618091 0 587100 -20.618091 -20.618091 5.5781916e-06 -3.5728518e-05 6.6203734e-06 4.5842719e-05 -20.618091 0 587200 -20.618091 -20.618091 -3.6945126e-07 4.915136e-07 -2.1147791e-07 -1.3883895e-06 -20.618091 0 587300 -20.618091 -20.618091 -2.8115564e-08 -3.7728e-08 -1.172247e-08 -3.4896221e-08 -20.618091 0 587326 -20.618091 -20.618091 -2.872577e-10 -4.5185549e-10 9.3716255e-11 -5.0363388e-10 -20.618091 0 Loop time of 2.90594 on 1 procs for 819 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6179278242 -20.6180914305 -20.6180914305 Force two-norm initial, final = 0.0716457 2.71283e-12 Force max component initial, final = 0.0690826 6.56919e-13 Final line search alpha, max atom move = 1 6.56919e-13 Iterations, force evaluations = 819 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5001 | 2.5001 | 2.5001 | 0.0 | 86.03 Neigh | 0.019122 | 0.019122 | 0.019122 | 0.0 | 0.66 Comm | 0.067164 | 0.067164 | 0.067164 | 0.0 | 2.31 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.01 Modify | 0.0012643 | 0.0012643 | 0.0012643 | 0.0 | 0.04 Other | | 0.318 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54202 ave 54202 max 54202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54202 Ave neighs/atom = 467.259 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587326 -20.623449 -20.623449 -23.127748 6.0520526 -2.2792045 -73.156093 -20.623449 0 587400 -20.623749 -20.623749 0.71378747 0.50103851 0.71015786 0.93016604 -20.623749 0 587500 -20.623752 -20.623752 0.1164807 0.29165922 -0.70661419 0.76439708 -20.623752 0 587600 -20.623753 -20.623753 -0.051534668 0.073935034 -0.018134948 -0.21040409 -20.623753 0 587700 -20.623753 -20.623753 -0.074460579 -0.11865854 -0.056444003 -0.048279189 -20.623753 0 587800 -20.623753 -20.623753 0.019337213 0.064059254 -0.021834025 0.01578641 -20.623753 0 587900 -20.623753 -20.623753 0.0046014392 -0.0048318138 0.024592729 -0.0059565971 -20.623753 0 588000 -20.623753 -20.623753 -0.0018435538 -0.00078844277 -0.003097937 -0.0016442817 -20.623753 0 588032 -20.623753 -20.623753 2.1385083e-06 -5.4360197e-06 4.7200617e-06 7.1314828e-06 -20.623753 0 Loop time of 1.6882 on 1 procs for 706 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6234489291 -20.6237529021 -20.6237529021 Force two-norm initial, final = 0.0968925 7.43952e-07 Force max component initial, final = 0.0934963 1.68744e-07 Final line search alpha, max atom move = 0.5 8.43719e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3406 | 1.3406 | 1.3406 | 0.0 | 79.41 Neigh | 0.072927 | 0.072927 | 0.072927 | 0.0 | 4.32 Comm | 0.072645 | 0.072645 | 0.072645 | 0.0 | 4.30 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.06 Other | | 0.2008 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54235 ave 54235 max 54235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54235 Ave neighs/atom = 467.543 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 : 588032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588032 -20.63055 -20.63055 -28.934185 7.3581255 -2.7268109 -91.433871 -20.63055 0 588100 -20.631027 -20.631027 2.1074538 1.0844613 2.8767869 2.3611132 -20.631027 0 588200 -20.631037 -20.631037 0.03479957 -0.020131753 0.028733382 0.095797081 -20.631037 0 588300 -20.631037 -20.631037 -0.031314723 -0.081287891 -0.018171852 0.0055155727 -20.631037 0 588400 -20.631037 -20.631037 0.001956356 0.0037007748 0.0061410884 -0.0039727951 -20.631037 0 588500 -20.631037 -20.631037 0.0048411269 0.0036641258 0.0055856177 0.0052736373 -20.631037 0 588600 -20.631037 -20.631037 5.2128243e-05 3.7038063e-05 -2.6094738e-05 0.0001454414 -20.631037 0 588611 -20.631037 -20.631037 7.6029467e-05 6.5900706e-05 -2.1588553e-05 0.00018377625 -20.631037 0 Loop time of 1.55875 on 1 procs for 579 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6305504484 -20.631036965 -20.631036965 Force two-norm initial, final = 0.121101 2.63349e-07 Force max component initial, final = 0.116825 2.34811e-07 Final line search alpha, max atom move = 1 2.34811e-07 Iterations, force evaluations = 579 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3434 | 1.3434 | 1.3434 | 0.0 | 86.18 Neigh | 0.056809 | 0.056809 | 0.056809 | 0.0 | 3.64 Comm | 0.033615 | 0.033615 | 0.033615 | 0.0 | 2.16 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.05 Other | | 0.1241 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54254 ave 54254 max 54254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54254 Ave neighs/atom = 467.707 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588611 -20.639289 -20.639289 -34.837212 7.827121 -3.1380261 -109.20073 -20.639289 0 588700 -20.639986 -20.639986 0.8290525 4.0705455 0.49400171 -2.0773897 -20.639986 0 588800 -20.639995 -20.639995 0.23686884 0.46923127 0.15419876 0.087176488 -20.639995 0 588900 -20.639995 -20.639995 -0.016178513 -0.18863631 -0.13619762 0.2762984 -20.639995 0 589000 -20.639996 -20.639996 0.14078471 0.096554464 0.099270453 0.22652921 -20.639996 0 589100 -20.639996 -20.639996 -0.0059625895 -0.0051661771 -0.0061648569 -0.0065567345 -20.639996 0 589200 -20.639996 -20.639996 0.00021425581 0.00025152877 0.00017692927 0.00021430937 -20.639996 0 589237 -20.639996 -20.639996 -0.00024520512 -0.00015528317 -0.00026872321 -0.00031160899 -20.639996 0 Loop time of 1.42721 on 1 procs for 626 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6392887432 -20.6399956235 -20.6399956235 Force two-norm initial, final = 0.144556 5.67136e-07 Force max component initial, final = 0.13948 3.98014e-07 Final line search alpha, max atom move = 1 3.98014e-07 Iterations, force evaluations = 626 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1722 | 1.1722 | 1.1722 | 0.0 | 82.13 Neigh | 0.038949 | 0.038949 | 0.038949 | 0.0 | 2.73 Comm | 0.05126 | 0.05126 | 0.05126 | 0.0 | 3.59 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.05 Other | | 0.1638 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54292 ave 54292 max 54292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54292 Ave neighs/atom = 468.034 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 : 589237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589237 -20.649685 -20.649685 -40.818734 7.3474156 -3.7063463 -126.09727 -20.649685 0 589300 -20.650622 -20.650622 2.2168885 2.0749945 1.9370713 2.6385997 -20.650622 0 589400 -20.650646 -20.650646 -0.055916572 -0.027107044 0.00751917 -0.14816184 -20.650646 0 589500 -20.650646 -20.650646 -0.39748326 -0.32996657 -0.40265843 -0.45982476 -20.650646 0 589600 -20.650646 -20.650646 -0.011906201 -0.030913025 0.00022100594 -0.0050265829 -20.650646 0 589700 -20.650646 -20.650646 -0.00047165784 -0.0019680561 -0.0006069752 0.0011600578 -20.650646 0 589800 -20.650646 -20.650646 -0.00076354934 -0.00012637941 -0.0011961862 -0.00096808241 -20.650646 0 589900 -20.650646 -20.650646 -2.317476e-06 -4.3676188e-06 1.2275473e-07 -2.7075639e-06 -20.650646 0 590000 -20.650646 -20.650646 -1.9591199e-07 -6.2584814e-08 -2.9092144e-07 -2.3422973e-07 -20.650646 0 590089 -20.650646 -20.650646 5.5182755e-09 -5.467351e-10 1.3089267e-08 4.0122941e-09 -20.650646 0 Loop time of 1.98524 on 1 procs for 852 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.649684934 -20.6506462995 -20.6506462995 Force two-norm initial, final = 0.166795 1.80619e-11 Force max component initial, final = 0.160998 1.67053e-11 Final line search alpha, max atom move = 1 1.67053e-11 Iterations, force evaluations = 852 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6751 | 1.6751 | 1.6751 | 0.0 | 84.38 Neigh | 0.042531 | 0.042531 | 0.042531 | 0.0 | 2.14 Comm | 0.098212 | 0.098212 | 0.098212 | 0.0 | 4.95 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 0.06 Other | | 0.168 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54334 ave 54334 max 54334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54334 Ave neighs/atom = 468.397 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590089 -20.661693 -20.661693 -46.078221 6.377958 -3.6581038 -140.95452 -20.661693 0 590100 -20.662653 -20.662653 -13.863724 -12.676361 -31.416605 2.5017943 -20.662653 0 590200 -20.6629 -20.6629 1.4985861 1.3165155 -0.15059421 3.3298369 -20.6629 0 590300 -20.66291 -20.66291 -0.48049586 -1.0003364 0.18928146 -0.63043263 -20.66291 0 590400 -20.662911 -20.662911 0.27602874 -0.042943446 0.17735024 0.69367944 -20.662911 0 590500 -20.662912 -20.662912 -0.077648891 -0.022946686 -0.096354613 -0.11364538 -20.662912 0 590600 -20.662912 -20.662912 -0.0011479503 -0.0014223677 -0.00043582997 -0.0015856533 -20.662912 0 590700 -20.662912 -20.662912 -4.1392055e-06 -1.4499951e-05 8.7650633e-06 -6.6827292e-06 -20.662912 0 590800 -20.662912 -20.662912 2.4603846e-07 -2.4089366e-07 7.4803248e-07 2.3097656e-07 -20.662912 0 590900 -20.662912 -20.662912 1.9588417e-09 1.6228968e-08 -9.9236055e-09 -4.2883743e-10 -20.662912 0 591000 -20.662912 -20.662912 2.1582611e-10 -6.1970119e-10 3.5359475e-14 1.2671441e-09 -20.662912 0 591053 -20.662912 -20.662912 2.635621e-11 -1.824692e-11 5.9387427e-11 3.7928122e-11 -20.662912 0 Loop time of 2.72575 on 1 procs for 964 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6616934731 -20.6629117581 -20.6629117581 Force two-norm initial, final = 0.186319 2.12569e-13 Force max component initial, final = 0.179885 7.57561e-14 Final line search alpha, max atom move = 1 7.57561e-14 Iterations, force evaluations = 964 1927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1898 | 2.1898 | 2.1898 | 0.0 | 80.34 Neigh | 0.084959 | 0.084959 | 0.084959 | 0.0 | 3.12 Comm | 0.13358 | 0.13358 | 0.13358 | 0.0 | 4.90 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0013027 | 0.0013027 | 0.0013027 | 0.0 | 0.05 Other | | 0.3158 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54402 ave 54402 max 54402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54402 Ave neighs/atom = 468.983 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591053 -20.67508 -20.67508 -50.159971 4.1915912 -2.7649237 -151.90658 -20.67508 0 591100 -20.67643 -20.67643 -16.713821 -29.859316 -12.44063 -7.8415165 -20.67643 0 591200 -20.676516 -20.676516 0.98146672 1.1561252 0.60723277 1.1810422 -20.676516 0 591300 -20.676517 -20.676517 0.0074659044 0.26680275 -0.12047496 -0.12393007 -20.676517 0 591400 -20.676518 -20.676518 -0.077209582 -0.059541933 0.018724747 -0.19081156 -20.676518 0 591500 -20.676518 -20.676518 0.00098176067 -0.010734205 0.017314815 -0.0036353279 -20.676518 0 591600 -20.676518 -20.676518 -7.3032709e-06 5.9360239e-06 -2.6245923e-05 -1.5999131e-06 -20.676518 0 591628 -20.676518 -20.676518 -4.3027966e-07 6.593658e-06 8.2823251e-07 -8.7127294e-06 -20.676518 0 Loop time of 1.84965 on 1 procs for 575 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6750795673 -20.6765175603 -20.6765175603 Force two-norm initial, final = 0.20067 1.62107e-08 Force max component initial, final = 0.193765 1.1114e-08 Final line search alpha, max atom move = 1 1.1114e-08 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4149 | 1.4149 | 1.4149 | 0.0 | 76.49 Neigh | 0.20806 | 0.20806 | 0.20806 | 0.0 | 11.25 Comm | 0.052487 | 0.052487 | 0.052487 | 0.0 | 2.84 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.03 Other | | 0.1734 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54429 ave 54429 max 54429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54429 Ave neighs/atom = 469.216 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591628 -20.689336 -20.689336 -51.710334 1.0497493 -1.5594006 -154.62135 -20.689336 0 591700 -20.690818 -20.690818 -11.18296 -26.707407 11.495031 -18.336504 -20.690818 0 591800 -20.690872 -20.690872 0.076840648 0.3309672 0.081936533 -0.18238179 -20.690872 0 591900 -20.690873 -20.690873 -0.15509976 0.43234634 -0.26780216 -0.62984345 -20.690873 0 592000 -20.690873 -20.690873 -0.038550854 0.11876489 0.016795995 -0.25121345 -20.690873 0 592100 -20.690873 -20.690873 -0.0053628513 -0.02861154 -0.029572739 0.042095725 -20.690873 0 592200 -20.690873 -20.690873 -0.0011646353 0.0074741744 -0.017985732 0.0070176517 -20.690873 0 592300 -20.690873 -20.690873 -0.008228584 0.018729319 -0.031497316 -0.011917755 -20.690873 0 592400 -20.690873 -20.690873 0.0021281643 0.0038952681 -0.00019923995 0.0026884646 -20.690873 0 592500 -20.690873 -20.690873 -5.3419533e-05 0.00024889596 -0.00017813761 -0.00023101695 -20.690873 0 592600 -20.690873 -20.690873 -9.4481052e-06 3.8129435e-05 -0.00010436124 3.788749e-05 -20.690873 0 592685 -20.690873 -20.690873 -6.9342991e-09 5.7066022e-08 -1.0491555e-07 2.7046629e-08 -20.690873 0 Loop time of 3.22841 on 1 procs for 1057 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6893363793 -20.6908727878 -20.6908727878 Force two-norm initial, final = 0.204355 1.57868e-08 Force max component initial, final = 0.197122 3.50873e-09 Final line search alpha, max atom move = 0.5 1.75437e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.556 | 2.556 | 2.556 | 0.0 | 79.17 Neigh | 0.18853 | 0.18853 | 0.18853 | 0.0 | 5.84 Comm | 0.11927 | 0.11927 | 0.11927 | 0.0 | 3.69 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.0014513 | 0.0014513 | 0.0014513 | 0.0 | 0.04 Other | | 0.3629 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54437 ave 54437 max 54437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54437 Ave neighs/atom = 469.284 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 : 592685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592685 -20.703492 -20.703492 -50.384556 -3.6043848 0.69537107 -148.24466 -20.703492 0 592700 -20.704663 -20.704663 -48.510646 2.8281206 -64.580795 -83.779264 -20.704663 0 592800 -20.70492 -20.70492 0.0087249727 0.13591229 -0.17434876 0.064611389 -20.70492 0 592900 -20.704924 -20.704924 0.42305138 0.33153183 0.2227934 0.7148289 -20.704924 0 593000 -20.704924 -20.704924 -0.036999699 -0.033597 -0.065489284 -0.011912812 -20.704924 0 593100 -20.704924 -20.704924 -0.0024606431 -0.0028799975 -0.020449357 0.015947426 -20.704924 0 593200 -20.704924 -20.704924 0.012233417 0.0072277954 0.011705884 0.017766572 -20.704924 0 593300 -20.704924 -20.704924 0.00029997986 0.00088963365 0.0004125871 -0.00040228117 -20.704924 0 593391 -20.704924 -20.704924 -9.1145764e-07 -6.6280183e-07 -1.3203858e-06 -7.5118528e-07 -20.704924 0 Loop time of 1.82803 on 1 procs for 706 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7034923807 -20.7049237762 -20.7049237762 Force two-norm initial, final = 0.196064 5.19878e-08 Force max component initial, final = 0.188891 1.21553e-08 Final line search alpha, max atom move = 0.5 6.07766e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.492 | 1.492 | 1.492 | 0.0 | 81.62 Neigh | 0.098159 | 0.098159 | 0.098159 | 0.0 | 5.37 Comm | 0.065497 | 0.065497 | 0.065497 | 0.0 | 3.58 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 0.06 Other | | 0.171 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54517 ave 54517 max 54517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54517 Ave neighs/atom = 469.974 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 : 593391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593391 -20.716032 -20.716032 -43.673376 -9.7531122 5.1734524 -126.44047 -20.716032 0 593400 -20.716836 -20.716836 -59.551401 -11.457574 -63.67588 -103.52075 -20.716836 0 593500 -20.717082 -20.717082 -0.11853531 0.25855018 -0.098810302 -0.5153458 -20.717082 0 593600 -20.717085 -20.717085 -0.72839987 -1.7810568 0.00066523802 -0.4048081 -20.717085 0 593700 -20.717085 -20.717085 -0.0089872488 -0.11795804 0.08020214 0.010794155 -20.717085 0 593800 -20.717085 -20.717085 0.008665485 0.0042668104 0.0022483181 0.019481326 -20.717085 0 593900 -20.717085 -20.717085 -4.2549195e-06 0.00012541353 -3.965056e-05 -9.8527729e-05 -20.717085 0 594000 -20.717085 -20.717085 -8.2543743e-05 -4.1898632e-05 -0.00011740823 -8.8324371e-05 -20.717085 0 594100 -20.717085 -20.717085 -1.6832412e-08 3.2100189e-07 -7.3526823e-07 3.637691e-07 -20.717085 0 594103 -20.717085 -20.717085 -4.7437788e-08 -4.8997806e-08 -4.3643201e-08 -4.9672358e-08 -20.717085 0 Loop time of 2.00173 on 1 procs for 712 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7160316909 -20.7170851394 -20.7170851394 Force two-norm initial, final = 0.16793 2.23346e-10 Force max component initial, final = 0.161028 6.32655e-11 Final line search alpha, max atom move = 0.5 3.16327e-11 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7253 | 1.7253 | 1.7253 | 0.0 | 86.19 Neigh | 0.03179 | 0.03179 | 0.03179 | 0.0 | 1.59 Comm | 0.057799 | 0.057799 | 0.057799 | 0.0 | 2.89 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.04 Other | | 0.1857 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54569 ave 54569 max 54569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54569 Ave neighs/atom = 470.422 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 : 594103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594103 -20.724988 -20.724988 -30.89545 -15.808552 10.729309 -87.607108 -20.724988 0 594200 -20.725493 -20.725493 -0.20649275 -0.23760242 -0.23677494 -0.14510089 -20.725493 0 594300 -20.725497 -20.725497 0.0027174345 -0.55431445 1.3555194 -0.79305267 -20.725497 0 594400 -20.725497 -20.725497 0.013876336 -0.026808944 0.12105951 -0.05262156 -20.725497 0 594500 -20.725497 -20.725497 0.0077915116 0.004795431 0.0084374057 0.010141698 -20.725497 0 594600 -20.725497 -20.725497 0.0025317108 -0.0097698268 0.0085677137 0.0087972454 -20.725497 0 594636 -20.725497 -20.725497 -0.001282533 -0.0057299464 -0.0024624994 0.0043448469 -20.725497 0 Loop time of 1.26359 on 1 procs for 533 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7249879888 -20.7254972739 -20.7254972739 Force two-norm initial, final = 0.118618 9.84683e-06 Force max component initial, final = 0.111526 7.29226e-06 Final line search alpha, max atom move = 1 7.29226e-06 Iterations, force evaluations = 533 1065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99436 | 0.99436 | 0.99436 | 0.0 | 78.69 Neigh | 0.099112 | 0.099112 | 0.099112 | 0.0 | 7.84 Comm | 0.029614 | 0.029614 | 0.029614 | 0.0 | 2.34 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.05 Other | | 0.1398 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54582 ave 54582 max 54582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54582 Ave neighs/atom = 470.534 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 : 594636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594636 -20.728669 -20.728669 -12.645803 -21.38092 17.469807 -34.026296 -20.728669 0 594700 -20.728758 -20.728758 -0.27711777 -0.14188106 -0.13621502 -0.55325723 -20.728758 0 594800 -20.72876 -20.72876 -0.21520245 0.0036809391 -0.64545742 -0.003830877 -20.72876 0 594900 -20.728761 -20.728761 -0.37591316 -0.58346649 -0.30918233 -0.23509064 -20.728761 0 595000 -20.728761 -20.728761 0.050022886 -0.02284589 0.059818489 0.11309606 -20.728761 0 595100 -20.728761 -20.728761 -0.0066507136 -0.0038782665 -0.032391607 0.016317732 -20.728761 0 595200 -20.728761 -20.728761 -0.00016419027 -0.00016212463 -7.3708886e-05 -0.00025673729 -20.728761 0 595300 -20.728761 -20.728761 -7.7259618e-06 -1.1352975e-05 -2.8686347e-06 -8.9562752e-06 -20.728761 0 595342 -20.728761 -20.728761 -1.2166882e-09 -3.2917013e-08 8.0249614e-08 -5.0982665e-08 -20.728761 0 Loop time of 1.85949 on 1 procs for 706 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7286692889 -20.7287613634 -20.7287613634 Force two-norm initial, final = 0.0574668 1.50008e-09 Force max component initial, final = 0.0433042 3.08973e-10 Final line search alpha, max atom move = 0.5 1.54486e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4816 | 1.4816 | 1.4816 | 0.0 | 79.68 Neigh | 0.044907 | 0.044907 | 0.044907 | 0.0 | 2.42 Comm | 0.086809 | 0.086809 | 0.086809 | 0.0 | 4.67 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.016569 | 0.016569 | 0.016569 | 0.0 | 0.89 Other | | 0.2294 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54562 ave 54562 max 54562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54562 Ave neighs/atom = 470.362 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 : 595342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595342 -20.726684 -20.726684 7.0700562 -25.737648 23.517596 23.43022 -20.726684 0 595400 -20.726734 -20.726734 -0.15751834 -1.0393418 3.0944335 -2.5276467 -20.726734 0 595500 -20.726735 -20.726735 -0.02780124 0.00492553 -0.025759854 -0.062569397 -20.726735 0 595600 -20.726736 -20.726736 0.0020574904 -0.0010851711 0.0043835502 0.0028740922 -20.726736 0 595700 -20.726736 -20.726736 -0.0010089023 -0.0032191097 0.00091857138 -0.00072616866 -20.726736 0 595800 -20.726736 -20.726736 -2.7778697e-05 -9.4611727e-06 -2.1061695e-05 -5.2813223e-05 -20.726736 0 595900 -20.726736 -20.726736 7.8082898e-06 1.313274e-05 5.540582e-06 4.7515473e-06 -20.726736 0 595989 -20.726736 -20.726736 1.2119865e-06 1.259994e-06 1.2686921e-06 1.1072734e-06 -20.726736 0 Loop time of 1.56616 on 1 procs for 647 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7266835807 -20.7267355288 -20.7267355288 Force two-norm initial, final = 0.0544625 2.67928e-09 Force max component initial, final = 0.032752 1.61432e-09 Final line search alpha, max atom move = 1 1.61432e-09 Iterations, force evaluations = 647 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3377 | 1.3377 | 1.3377 | 0.0 | 85.41 Neigh | 0.0055039 | 0.0055039 | 0.0055039 | 0.0 | 0.35 Comm | 0.065263 | 0.065263 | 0.065263 | 0.0 | 4.17 Output | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.03 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.04 Other | | 0.1565 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54551 ave 54551 max 54551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54551 Ave neighs/atom = 470.267 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 : 595989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595989 -20.720285 -20.720285 24.831659 -25.353253 27.250049 72.59818 -20.720285 0 596000 -20.72053 -20.72053 -9.7336366 -19.99499 -14.015031 4.8091109 -20.72053 0 596100 -20.720592 -20.720592 1.3783592 2.0488376 0.7961021 1.2901379 -20.720592 0 596200 -20.720593 -20.720593 0.082050834 0.30224677 0.069177249 -0.12527152 -20.720593 0 596300 -20.720593 -20.720593 0.01412275 0.0031799107 -0.031597016 0.070785354 -20.720593 0 596400 -20.720593 -20.720593 0.018376599 -0.015901271 0.039247728 0.031783339 -20.720593 0 596500 -20.720593 -20.720593 -0.0013069658 -0.0012105107 -0.00073493635 -0.0019754504 -20.720593 0 596561 -20.720593 -20.720593 -0.00016337619 -6.2297165e-05 -0.00049349176 6.5660345e-05 -20.720593 0 Loop time of 1.31912 on 1 procs for 572 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7202847909 -20.7205928569 -20.7205928569 Force two-norm initial, final = 0.107206 6.46346e-07 Force max component initial, final = 0.0923888 6.28063e-07 Final line search alpha, max atom move = 1 6.28063e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1305 | 1.1305 | 1.1305 | 0.0 | 85.70 Neigh | 0.013032 | 0.013032 | 0.013032 | 0.0 | 0.99 Comm | 0.043965 | 0.043965 | 0.043965 | 0.0 | 3.33 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.05 Other | | 0.1308 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54393 ave 54393 max 54393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54393 Ave neighs/atom = 468.905 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 : 596561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596561 -20.711523 -20.711523 34.469557 -25.287815 27.869565 100.82692 -20.711523 0 596600 -20.71205 -20.71205 7.4001975 1.3478025 13.095679 7.7571108 -20.71205 0 596700 -20.712092 -20.712092 0.44513701 0.41516933 -0.06779245 0.98803415 -20.712092 0 596800 -20.712092 -20.712092 0.023928263 0.082757457 0.18866052 -0.19963319 -20.712092 0 596900 -20.712092 -20.712092 -0.16109424 -0.1301079 -0.22906607 -0.12410873 -20.712092 0 597000 -20.712092 -20.712092 -0.0034899677 0.025996017 0.00068741832 -0.037153338 -20.712092 0 597100 -20.712092 -20.712092 -8.9629194e-05 -0.00018417731 0.00064498965 -0.00072969992 -20.712092 0 597105 -20.712092 -20.712092 8.6327137e-05 7.3355501e-05 9.8881569e-05 8.6744342e-05 -20.712092 0 Loop time of 1.89841 on 1 procs for 544 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7115233067 -20.7120921573 -20.7120921573 Force two-norm initial, final = 0.141912 2.7104e-07 Force max component initial, final = 0.128339 1.25883e-07 Final line search alpha, max atom move = 1 1.25883e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5071 | 1.5071 | 1.5071 | 0.0 | 79.39 Neigh | 0.093073 | 0.093073 | 0.093073 | 0.0 | 4.90 Comm | 0.082776 | 0.082776 | 0.082776 | 0.0 | 4.36 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.03 Other | | 0.2147 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54302 ave 54302 max 54302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54302 Ave neighs/atom = 468.121 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 : 597105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597105 -20.702161 -20.702161 39.236952 -22.217731 26.106457 113.82213 -20.702161 0 597200 -20.70284 -20.70284 0.076897632 1.1107144 0.51528934 -1.3953108 -20.70284 0 597300 -20.702845 -20.702845 0.64579695 0.93153824 0.8657661 0.14008652 -20.702845 0 597400 -20.702845 -20.702845 -0.00029650067 -0.10987431 0.1425648 -0.033579994 -20.702845 0 597500 -20.702845 -20.702845 0.015865279 0.0097299621 0.018561266 0.01930461 -20.702845 0 597600 -20.702845 -20.702845 0.00037593924 0.00042827219 0.00046073368 0.00023881184 -20.702845 0 597602 -20.702845 -20.702845 -0.0040568252 -0.0052247415 8.376651e-05 -0.0070295007 -20.702845 0 Loop time of 1.71528 on 1 procs for 497 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7021614601 -20.7028454926 -20.7028454926 Force two-norm initial, final = 0.156731 1.11872e-05 Force max component initial, final = 0.14492 8.94954e-06 Final line search alpha, max atom move = 1 8.94954e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4459 | 1.4459 | 1.4459 | 0.0 | 84.30 Neigh | 0.075637 | 0.075637 | 0.075637 | 0.0 | 4.41 Comm | 0.034416 | 0.034416 | 0.034416 | 0.0 | 2.01 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.04 Other | | 0.1584 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54265 ave 54265 max 54265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54265 Ave neighs/atom = 467.802 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 : 597602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597602 -20.693344 -20.693344 37.519666 -19.594915 22.969794 109.18412 -20.693344 0 597700 -20.693973 -20.693973 -0.19091333 0.86085493 -1.7850647 0.35146981 -20.693973 0 597800 -20.693975 -20.693975 -0.16235534 -0.18512352 -0.11559758 -0.18634492 -20.693975 0 597900 -20.693976 -20.693976 -0.037049563 -0.0037901714 -0.065174071 -0.042184445 -20.693976 0 598000 -20.693976 -20.693976 -0.021647246 -0.058472126 -0.0060755839 -0.00039402718 -20.693976 0 598100 -20.693976 -20.693976 -0.0032777923 -0.010276175 0.012411869 -0.011969071 -20.693976 0 598200 -20.693976 -20.693976 -1.6680533e-05 -2.7381972e-05 0.00013472253 -0.00015738216 -20.693976 0 598300 -20.693976 -20.693976 -1.4439922e-06 1.0571262e-05 -8.9395777e-06 -5.9636605e-06 -20.693976 0 598308 -20.693976 -20.693976 7.5197516e-08 1.2978315e-06 -1.6155716e-06 5.4333265e-07 -20.693976 0 Loop time of 1.95472 on 1 procs for 706 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.693344381 -20.6939756659 -20.6939756659 Force two-norm initial, final = 0.149488 9.42256e-09 Force max component initial, final = 0.13906 2.05816e-09 Final line search alpha, max atom move = 0.5 1.02908e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6731 | 1.6731 | 1.6731 | 0.0 | 85.59 Neigh | 0.026436 | 0.026436 | 0.026436 | 0.0 | 1.35 Comm | 0.059375 | 0.059375 | 0.059375 | 0.0 | 3.04 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.04 Other | | 0.1947 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54253 ave 54253 max 54253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54253 Ave neighs/atom = 467.698 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 : 598308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598308 -20.685678 -20.685678 33.404134 -15.942001 18.923917 97.230486 -20.685678 0 598400 -20.686167 -20.686167 -0.37236625 0.98548113 -0.89397902 -1.2086009 -20.686167 0 598500 -20.686173 -20.686173 0.4139501 0.68847601 -0.81324922 1.3666235 -20.686173 0 598600 -20.686174 -20.686174 0.022141104 -0.037501573 0.099157014 0.004767872 -20.686174 0 598700 -20.686174 -20.686174 0.0088229239 0.012246738 0.0081294786 0.0060925554 -20.686174 0 598800 -20.686174 -20.686174 8.8225769e-05 6.169154e-06 0.00014662147 0.00011188668 -20.686174 0 598900 -20.686174 -20.686174 -7.9629446e-07 -4.7953209e-06 8.2015072e-07 1.5862868e-06 -20.686174 0 598962 -20.686174 -20.686174 7.3553302e-07 -4.6729313e-07 9.2512587e-07 1.7487663e-06 -20.686174 0 Loop time of 1.626 on 1 procs for 654 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6856784924 -20.6861740236 -20.6861740236 Force two-norm initial, final = 0.132368 2.63998e-09 Force max component initial, final = 0.123874 2.22791e-09 Final line search alpha, max atom move = 1 2.22791e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3611 | 1.3611 | 1.3611 | 0.0 | 83.71 Neigh | 0.050645 | 0.050645 | 0.050645 | 0.0 | 3.11 Comm | 0.040752 | 0.040752 | 0.040752 | 0.0 | 2.51 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.05 Other | | 0.1725 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54251 ave 54251 max 54251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54251 Ave neighs/atom = 467.681 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 : 598962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598962 -20.679477 -20.679477 27.291279 -12.623739 15.021376 79.476201 -20.679477 0 599000 -20.679787 -20.679787 -1.0321962 -1.1368501 -1.2032626 -0.75647575 -20.679787 0 599100 -20.67981 -20.67981 -0.54051658 -0.50273003 0.16996964 -1.2887893 -20.67981 0 599200 -20.679811 -20.679811 -0.18389912 -0.077332948 -0.073476011 -0.4008884 -20.679811 0 599300 -20.679811 -20.679811 -0.008209294 -0.0021213316 -0.026313395 0.0038068451 -20.679811 0 599400 -20.679811 -20.679811 -0.0044480006 -0.0046664716 -0.0041989371 -0.004478593 -20.679811 0 599500 -20.679811 -20.679811 3.3480337e-05 2.483181e-05 1.7520712e-05 5.8088488e-05 -20.679811 0 599600 -20.679811 -20.679811 -2.3216926e-07 -3.4541661e-07 7.7796092e-07 -1.1290521e-06 -20.679811 0 599668 -20.679811 -20.679811 1.6561884e-09 4.1467295e-08 -6.1687859e-08 2.5189129e-08 -20.679811 0 Loop time of 1.7739 on 1 procs for 706 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6794772149 -20.6798106046 -20.6798106046 Force two-norm initial, final = 0.108003 2.4361e-10 Force max component initial, final = 0.101284 7.86314e-11 Final line search alpha, max atom move = 0.5 3.93157e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4138 | 1.4138 | 1.4138 | 0.0 | 79.70 Neigh | 0.026671 | 0.026671 | 0.026671 | 0.0 | 1.50 Comm | 0.088836 | 0.088836 | 0.088836 | 0.0 | 5.01 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.05 Other | | 0.2435 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54246 ave 54246 max 54246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54246 Ave neighs/atom = 467.638 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 : 599668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599668 -20.674881 -20.674881 19.492771 -9.9616667 10.50126 57.938719 -20.674881 0 599700 -20.675047 -20.675047 0.12062667 3.7592101 0.1650527 -3.5623828 -20.675047 0 599800 -20.675066 -20.675066 -1.2589813 -2.7031746 -1.2525733 0.1788041 -20.675066 0 599900 -20.675066 -20.675066 -0.026053037 0.14477279 -0.1564042 -0.066527706 -20.675066 0 600000 -20.675066 -20.675066 -0.016519267 -0.023580144 -0.0052073427 -0.020770313 -20.675066 0 600100 -20.675066 -20.675066 0.00069373051 0.00048542425 0.00077831822 0.00081744907 -20.675066 0 600200 -20.675066 -20.675066 0.0001513675 0.00048601915 0.00042135571 -0.00045327235 -20.675066 0 600300 -20.675066 -20.675066 3.0864751e-05 6.8377791e-06 0.00031323691 -0.00022748043 -20.675066 0 600400 -20.675066 -20.675066 -4.2665993e-06 -9.2515773e-06 -4.8151061e-06 1.2668854e-06 -20.675066 0 600431 -20.675066 -20.675066 5.701311e-07 8.5344551e-07 2.4263672e-07 6.1431106e-07 -20.675066 0 Loop time of 2.2165 on 1 procs for 763 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6748808539 -20.6750664411 -20.6750664411 Force two-norm initial, final = 0.0788843 3.48761e-09 Force max component initial, final = 0.0738547 1.08812e-09 Final line search alpha, max atom move = 0.5 5.44062e-10 Iterations, force evaluations = 763 1523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8106 | 1.8106 | 1.8106 | 0.0 | 81.69 Neigh | 0.060798 | 0.060798 | 0.060798 | 0.0 | 2.74 Comm | 0.12034 | 0.12034 | 0.12034 | 0.0 | 5.43 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.04 Other | | 0.2236 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54230 ave 54230 max 54230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54230 Ave neighs/atom = 467.5 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 : 600431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600431 -20.671954 -20.671954 12.686225 -5.9442267 6.8119102 37.19099 -20.671954 0 600500 -20.672031 -20.672031 0.34796805 -0.50740797 0.49048244 1.0608297 -20.672031 0 600600 -20.672031 -20.672031 -0.008459512 0.065997222 0.15585961 -0.24723537 -20.672031 0 600700 -20.672032 -20.672032 -0.042961296 0.22365179 -0.23439675 -0.11813893 -20.672032 0 600800 -20.672032 -20.672032 0.027519014 -0.0097853309 0.0047455308 0.087596843 -20.672032 0 600900 -20.672032 -20.672032 -0.001096899 0.0012366845 0.0024333326 -0.0069607142 -20.672032 0 600952 -20.672032 -20.672032 0.0008715161 0.0015590073 0.00081063963 0.00024490137 -20.672032 0 Loop time of 1.28372 on 1 procs for 521 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6719541415 -20.6720318799 -20.6720318799 Force two-norm initial, final = 0.0505701 2.26601e-06 Force max component initial, final = 0.0474161 1.9879e-06 Final line search alpha, max atom move = 1 1.9879e-06 Iterations, force evaluations = 521 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0464 | 1.0464 | 1.0464 | 0.0 | 81.51 Neigh | 0.025009 | 0.025009 | 0.025009 | 0.0 | 1.95 Comm | 0.060915 | 0.060915 | 0.060915 | 0.0 | 4.75 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.05 Other | | 0.1506 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54238 ave 54238 max 54238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54238 Ave neighs/atom = 467.569 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 : 600952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600952 -20.670718 -20.670718 5.3183272 -2.7810588 2.7732055 15.962835 -20.670718 0 601000 -20.670733 -20.670733 0.21062867 -0.067709584 0.28214148 0.41745411 -20.670733 0 601100 -20.670734 -20.670734 0.13478231 -0.04768226 0.26759945 0.18442973 -20.670734 0 601200 -20.670734 -20.670734 0.20219073 -0.066079706 0.22593093 0.44672096 -20.670734 0 601300 -20.670734 -20.670734 0.033920591 0.0045328843 0.081691788 0.015537099 -20.670734 0 601400 -20.670734 -20.670734 -0.018304704 -0.014943593 -0.029266778 -0.010703742 -20.670734 0 601434 -20.670734 -20.670734 0.0017818246 0.004037769 -0.00039900584 0.0017067107 -20.670734 0 Loop time of 1.18519 on 1 procs for 482 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6707177676 -20.6707339351 -20.6707339351 Force two-norm initial, final = 0.0217978 9.24104e-06 Force max component initial, final = 0.020354 5.1488e-06 Final line search alpha, max atom move = 1 5.1488e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98047 | 0.98047 | 0.98047 | 0.0 | 82.73 Neigh | 0.01666 | 0.01666 | 0.01666 | 0.0 | 1.41 Comm | 0.05682 | 0.05682 | 0.05682 | 0.0 | 4.79 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.06 Other | | 0.1303 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54236 ave 54236 max 54236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54236 Ave neighs/atom = 467.552 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 : 601434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601434 -20.671172 -20.671172 -1.867667 0.75509662 -0.95697981 -5.4011179 -20.671172 0 601500 -20.671175 -20.671175 -0.017576648 -0.016815091 -0.028599785 -0.0073150668 -20.671175 0 601600 -20.671175 -20.671175 0.011899613 -0.06816342 -0.028066941 0.1319292 -20.671175 0 601700 -20.671175 -20.671175 -0.032522684 -0.042221201 -0.001769435 -0.053577415 -20.671175 0 601800 -20.671175 -20.671175 -8.8842084e-05 -0.0026053198 -0.0027952434 0.005134037 -20.671175 0 601839 -20.671175 -20.671175 -0.00037137527 -0.0010217213 -0.00083981126 0.00074740672 -20.671175 0 Loop time of 1.26323 on 1 procs for 405 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6711717482 -20.6711752289 -20.6711752289 Force two-norm initial, final = 0.00755897 2.60596e-06 Force max component initial, final = 0.00688724 1.30282e-06 Final line search alpha, max atom move = 1 1.30282e-06 Iterations, force evaluations = 405 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.061 | 1.061 | 1.061 | 0.0 | 83.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051763 | 0.051763 | 0.051763 | 0.0 | 4.10 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.05 Other | | 0.1498 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54257 ave 54257 max 54257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54257 Ave neighs/atom = 467.733 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 : 601839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601839 -20.673314 -20.673314 -8.2633098 4.4314077 -4.2360083 -24.985329 -20.673314 0 601900 -20.673351 -20.673351 -0.0077452776 -0.53549397 0.16401576 0.34824238 -20.673351 0 602000 -20.673352 -20.673352 -0.15030939 -0.35789284 0.027077054 -0.12011238 -20.673352 0 602100 -20.673352 -20.673352 -0.04128156 -0.087063692 0.045614662 -0.082395652 -20.673352 0 602200 -20.673352 -20.673352 -0.052096267 -0.096501191 -0.051977705 -0.0078099038 -20.673352 0 602300 -20.673352 -20.673352 -0.00018644586 -0.018010904 0.0080017274 0.0094498387 -20.673352 0 602400 -20.673352 -20.673352 0.0010351365 0.00084105317 0.0010249667 0.0012393897 -20.673352 0 602500 -20.673352 -20.673352 8.0707842e-05 0.00058332756 -3.0323157e-05 -0.00031088088 -20.673352 0 602545 -20.673352 -20.673352 8.3919942e-09 1.2953645e-06 -3.4463594e-07 -9.2555258e-07 -20.673352 0 Loop time of 1.8128 on 1 procs for 706 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6733141864 -20.6733524777 -20.6733524777 Force two-norm initial, final = 0.0340371 8.80577e-08 Force max component initial, final = 0.0318595 1.95271e-08 Final line search alpha, max atom move = 0.5 9.76354e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5416 | 1.5416 | 1.5416 | 0.0 | 85.04 Neigh | 0.010044 | 0.010044 | 0.010044 | 0.0 | 0.55 Comm | 0.045163 | 0.045163 | 0.045163 | 0.0 | 2.49 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.05 Other | | 0.2148 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54247 ave 54247 max 54247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54247 Ave neighs/atom = 467.647 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 : 602545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602545 -20.677137 -20.677137 -15.156454 7.6982464 -7.8667744 -45.300835 -20.677137 0 602600 -20.677252 -20.677252 3.7792476 4.644916 3.9198322 2.7729945 -20.677252 0 602700 -20.677256 -20.677256 0.12327621 0.75689456 0.28312243 -0.67018836 -20.677256 0 602800 -20.677257 -20.677257 -0.079927822 -0.49375919 -0.02319404 0.27716976 -20.677257 0 602900 -20.677257 -20.677257 0.03030106 0.028913232 0.044359661 0.017630288 -20.677257 0 603000 -20.677257 -20.677257 0.00030983938 -0.0010659765 0.0022968575 -0.00030136285 -20.677257 0 603100 -20.677257 -20.677257 4.5577771e-05 4.4067292e-06 7.7991642e-05 5.4334942e-05 -20.677257 0 603155 -20.677257 -20.677257 4.5995919e-06 -1.9871853e-07 1.1808412e-05 2.1890824e-06 -20.677257 0 Loop time of 1.51322 on 1 procs for 610 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6771370846 -20.6772571667 -20.6772571667 Force two-norm initial, final = 0.0615145 2.76497e-08 Force max component initial, final = 0.0577597 1.5054e-08 Final line search alpha, max atom move = 0.5 7.527e-09 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2489 | 1.2489 | 1.2489 | 0.0 | 82.53 Neigh | 0.046397 | 0.046397 | 0.046397 | 0.0 | 3.07 Comm | 0.055536 | 0.055536 | 0.055536 | 0.0 | 3.67 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.05 Other | | 0.1614 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54211 ave 54211 max 54211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54211 Ave neighs/atom = 467.336 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 : 603155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603155 -20.682594 -20.682594 -21.465018 10.111079 -11.136274 -63.36986 -20.682594 0 603200 -20.682822 -20.682822 3.6978972 -0.010181907 5.2027207 5.9011528 -20.682822 0 603300 -20.682832 -20.682832 -0.15859161 -0.78059099 0.34187122 -0.037055057 -20.682832 0 603400 -20.682833 -20.682833 -0.42821176 -0.42029611 -0.76585401 -0.098485147 -20.682833 0 603500 -20.682833 -20.682833 0.10540294 0.44267504 0.024472224 -0.15093845 -20.682833 0 603600 -20.682833 -20.682833 -0.077802719 -0.12762073 -0.045798642 -0.059988783 -20.682833 0 603700 -20.682833 -20.682833 -0.0085505584 -0.014639674 0.013175853 -0.024187854 -20.682833 0 603800 -20.682833 -20.682833 -0.0015448816 -6.5117843e-05 -0.0020018093 -0.0025677177 -20.682833 0 603861 -20.682833 -20.682833 -9.9124651e-07 0.00012431636 -0.00013812666 1.0836562e-05 -20.682833 0 Loop time of 1.98118 on 1 procs for 706 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6825939397 -20.6828330259 -20.6828330259 Force two-norm initial, final = 0.0859541 6.15281e-07 Force max component initial, final = 0.0807862 1.76056e-07 Final line search alpha, max atom move = 0.5 8.80279e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6226 | 1.6226 | 1.6226 | 0.0 | 81.90 Neigh | 0.019601 | 0.019601 | 0.019601 | 0.0 | 0.99 Comm | 0.10347 | 0.10347 | 0.10347 | 0.0 | 5.22 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.05 Other | | 0.2343 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54246 ave 54246 max 54246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54246 Ave neighs/atom = 467.638 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 : 603861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603861 -20.689572 -20.689572 -26.85806 13.091058 -14.70858 -78.956659 -20.689572 0 603900 -20.689937 -20.689937 -3.211938 -1.3541735 -3.928951 -4.3526896 -20.689937 0 604000 -20.689954 -20.689954 0.14028195 -0.1775213 0.39698942 0.20137774 -20.689954 0 604100 -20.689954 -20.689954 0.04600476 0.14321933 -0.056467522 0.051262476 -20.689954 0 604200 -20.689954 -20.689954 0.0063234824 0.011640761 -0.0019199179 0.009249604 -20.689954 0 604300 -20.689954 -20.689954 -0.003972574 -0.0089551837 -0.0022700339 -0.00069250443 -20.689954 0 604365 -20.689954 -20.689954 0.0066622667 0.0071330925 0.006999151 0.0058545567 -20.689954 0 Loop time of 1.57942 on 1 procs for 504 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6895723608 -20.6899539393 -20.6899539393 Force two-norm initial, final = 0.107416 1.50233e-05 Force max component initial, final = 0.100636 9.08865e-06 Final line search alpha, max atom move = 1 9.08865e-06 Iterations, force evaluations = 504 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2148 | 1.2148 | 1.2148 | 0.0 | 76.91 Neigh | 0.07038 | 0.07038 | 0.07038 | 0.0 | 4.46 Comm | 0.063434 | 0.063434 | 0.063434 | 0.0 | 4.02 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.05 Other | | 0.2299 | | | 14.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54271 ave 54271 max 54271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54271 Ave neighs/atom = 467.853 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 : 604365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604365 -20.697841 -20.697841 -31.795932 15.480962 -18.401513 -92.467244 -20.697841 0 604400 -20.698331 -20.698331 -3.1057896 -5.0814544 -0.22322958 -4.0126848 -20.698331 0 604500 -20.698365 -20.698365 -0.37734752 -0.3274287 -0.39429082 -0.41032304 -20.698365 0 604600 -20.698365 -20.698365 -0.023400136 -0.056234222 0.018221258 -0.032187443 -20.698365 0 604700 -20.698365 -20.698365 -0.041544829 -0.0068599893 -0.037566169 -0.080208329 -20.698365 0 604800 -20.698365 -20.698365 0.002745415 -0.0018958449 0.0013045615 0.0088275285 -20.698365 0 604900 -20.698365 -20.698365 0.00013736468 0.0004506143 -0.00017362124 0.00013510097 -20.698365 0 605000 -20.698365 -20.698365 2.5004749e-06 3.2955883e-06 6.3830052e-06 -2.1771689e-06 -20.698365 0 605051 -20.698365 -20.698365 -7.8481816e-07 1.8157537e-07 1.0581344e-06 -3.5941642e-06 -20.698365 0 Loop time of 1.30995 on 1 procs for 686 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6978406114 -20.6983647396 -20.6983647396 Force two-norm initial, final = 0.126025 4.82848e-09 Force max component initial, final = 0.117825 4.57997e-09 Final line search alpha, max atom move = 1 4.57997e-09 Iterations, force evaluations = 686 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.037 | 1.037 | 1.037 | 0.0 | 79.16 Neigh | 0.057737 | 0.057737 | 0.057737 | 0.0 | 4.41 Comm | 0.073606 | 0.073606 | 0.073606 | 0.0 | 5.62 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.06 Other | | 0.1407 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54281 ave 54281 max 54281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54281 Ave neighs/atom = 467.94 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 : 605051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605051 -20.706942 -20.706942 -33.942852 18.483374 -21.384032 -98.927897 -20.706942 0 605100 -20.707518 -20.707518 -1.7262143 2.8720604 -6.0740572 -1.9766461 -20.707518 0 605200 -20.707555 -20.707555 0.2793575 0.4595914 0.12330988 0.25517121 -20.707555 0 605300 -20.707555 -20.707555 0.046921737 0.097607019 -0.0094602696 0.052618461 -20.707555 0 605400 -20.707556 -20.707556 0.09492049 0.22183353 -0.10014162 0.16306956 -20.707556 0 605500 -20.707556 -20.707556 -0.035675195 -0.069428975 -0.0077473882 -0.029849221 -20.707556 0 605600 -20.707556 -20.707556 -0.015923477 -0.015832759 -0.055324142 0.02338647 -20.707556 0 605700 -20.707556 -20.707556 -0.002600163 -0.0017737129 -0.0010249356 -0.0050018404 -20.707556 0 605784 -20.707556 -20.707556 9.8097136e-05 0.00010674051 0.00014179428 4.5756624e-05 -20.707556 0 Loop time of 1.19294 on 1 procs for 733 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7069416274 -20.7075555606 -20.7075555606 Force two-norm initial, final = 0.135713 1.51634e-06 Force max component initial, final = 0.126018 4.70246e-07 Final line search alpha, max atom move = 0.5 2.35123e-07 Iterations, force evaluations = 733 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98321 | 0.98321 | 0.98321 | 0.0 | 82.42 Neigh | 0.029122 | 0.029122 | 0.029122 | 0.0 | 2.44 Comm | 0.045565 | 0.045565 | 0.045565 | 0.0 | 3.82 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.08 Other | | 0.134 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54305 ave 54305 max 54305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54305 Ave neighs/atom = 468.147 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 : 605784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605784 -20.716045 -20.716045 -33.647619 20.758519 -23.71397 -97.987407 -20.716045 0 605800 -20.716563 -20.716563 -4.0213111 -0.75645789 -2.1806643 -9.1268113 -20.716563 0 605900 -20.716613 -20.716613 1.022906 3.6363024 -0.49618806 -0.071396448 -20.716613 0 606000 -20.71664 -20.71664 1.6830453 3.8136464 2.4975194 -1.2620298 -20.71664 0 606100 -20.716644 -20.716644 0.00043822402 0.52119675 -0.052690379 -0.4671917 -20.716644 0 606200 -20.716644 -20.716644 -0.019226602 -0.021413484 -0.083414714 0.047148393 -20.716644 0 606300 -20.716644 -20.716644 -0.00058918299 0.0034002256 -0.0012203291 -0.0039474455 -20.716644 0 606400 -20.716644 -20.716644 2.1767445e-05 2.0564104e-05 4.4711155e-05 2.7076656e-08 -20.716644 0 606500 -20.716644 -20.716644 1.4940904e-06 1.9299499e-07 -1.9321704e-07 4.4824933e-06 -20.716644 0 606600 -20.716644 -20.716644 8.4916988e-08 -8.7621128e-07 -3.4324562e-07 1.4742079e-06 -20.716644 0 606700 -20.716644 -20.716644 -7.2998825e-08 -4.1242028e-08 -7.5461343e-08 -1.022931e-07 -20.716644 0 606759 -20.716644 -20.716644 -5.1207004e-09 -2.3033814e-08 -3.3236045e-08 4.0907757e-08 -20.716644 0 Loop time of 1.68639 on 1 procs for 975 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7160450752 -20.7166441297 -20.7166441297 Force two-norm initial, final = 0.135609 7.50326e-11 Force max component initial, final = 0.12478 5.20965e-11 Final line search alpha, max atom move = 1 5.20965e-11 Iterations, force evaluations = 975 1949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3712 | 1.3712 | 1.3712 | 0.0 | 81.31 Neigh | 0.022043 | 0.022043 | 0.022043 | 0.0 | 1.31 Comm | 0.051569 | 0.051569 | 0.051569 | 0.0 | 3.06 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.02 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.06 Other | | 0.2402 | | | 14.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54321 ave 54321 max 54321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54321 Ave neighs/atom = 468.284 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 : 606759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606759 -20.723817 -20.723817 -27.731814 22.683017 -24.927055 -80.951404 -20.723817 0 606800 -20.724214 -20.724214 2.0286006 3.4281533 0.62478069 2.0328677 -20.724214 0 606900 -20.724238 -20.724238 0.14296547 1.1580316 -0.90120226 0.17206711 -20.724238 0 607000 -20.72424 -20.72424 -0.29608644 -0.1909938 0.22354825 -0.92081377 -20.72424 0 607100 -20.724241 -20.724241 -0.0054111592 -0.033353232 -0.024650869 0.041770624 -20.724241 0 607200 -20.724241 -20.724241 -0.0029419486 -0.0062479928 -0.006965963 0.0043881101 -20.724241 0 607244 -20.724241 -20.724241 -0.001523596 -0.0013719559 -0.0013056264 -0.0018932056 -20.724241 0 Loop time of 1.52471 on 1 procs for 485 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7238170357 -20.7242408242 -20.7242408242 Force two-norm initial, final = 0.115446 3.44916e-06 Force max component initial, final = 0.103054 2.41027e-06 Final line search alpha, max atom move = 1 2.41027e-06 Iterations, force evaluations = 485 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2312 | 1.2312 | 1.2312 | 0.0 | 80.75 Neigh | 0.021343 | 0.021343 | 0.021343 | 0.0 | 1.40 Comm | 0.063297 | 0.063297 | 0.063297 | 0.0 | 4.15 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.04 Other | | 0.208 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 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 : 607244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607244 -20.728442 -20.728442 -16.07467 23.680789 -24.094178 -47.810621 -20.728442 0 607300 -20.728593 -20.728593 -0.64023213 -1.2756987 -0.14936919 -0.49562855 -20.728593 0 607400 -20.728599 -20.728599 0.11668134 0.050874791 0.24090955 0.058259685 -20.728599 0 607500 -20.728599 -20.728599 0.097462848 0.21898762 0.11419913 -0.040798202 -20.728599 0 607600 -20.728599 -20.728599 0.0028986452 0.52803068 -0.57976686 0.060432114 -20.728599 0 607700 -20.728599 -20.728599 8.4253486e-05 -0.0014628147 0.0019053259 -0.00018975071 -20.728599 0 607800 -20.728599 -20.728599 -4.181782e-08 1.5942785e-06 -1.3955623e-06 -3.2416964e-07 -20.728599 0 607867 -20.728599 -20.728599 -1.7546287e-10 1.9306396e-10 4.1312982e-10 -1.1325824e-09 -20.728599 0 Loop time of 1.92659 on 1 procs for 623 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7284420853 -20.7285991577 -20.7285991577 Force two-norm initial, final = 0.0766276 3.03117e-12 Force max component initial, final = 0.0608495 1.44153e-12 Final line search alpha, max atom move = 0.5 7.20763e-13 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6143 | 1.6143 | 1.6143 | 0.0 | 83.79 Neigh | 0.029742 | 0.029742 | 0.029742 | 0.0 | 1.54 Comm | 0.073195 | 0.073195 | 0.073195 | 0.0 | 3.80 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.05 Other | | 0.2083 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54445 ave 54445 max 54445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54445 Ave neighs/atom = 469.353 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 : 607867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607867 -20.728102 -20.728102 2.3144094 23.398596 -20.684694 4.2293263 -20.728102 0 607900 -20.728122 -20.728122 -0.301662 -1.3399523 -0.32447875 0.75944507 -20.728122 0 608000 -20.728123 -20.728123 -0.062837728 -0.20417341 0.018390526 -0.0027302987 -20.728123 0 608100 -20.728123 -20.728123 -0.06031509 -0.059929865 0.0024761456 -0.12349155 -20.728123 0 608200 -20.728124 -20.728124 -0.027277289 -0.076990422 0.028072873 -0.032914318 -20.728124 0 608300 -20.728124 -20.728124 0.18323271 0.068145632 0.12987982 0.35167268 -20.728124 0 608400 -20.728124 -20.728124 0.0091907517 0.022822702 0.020631464 -0.015881911 -20.728124 0 608500 -20.728124 -20.728124 -0.019464467 -0.014164847 -0.017253146 -0.026975409 -20.728124 0 608600 -20.728124 -20.728124 -0.0011778563 -0.0036025906 -0.0047185155 0.0047875371 -20.728124 0 608648 -20.728124 -20.728124 0.0021501229 0.0013243904 0.0012187933 0.003907185 -20.728124 0 Loop time of 1.78155 on 1 procs for 781 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.728102177 -20.7281235787 -20.7281235787 Force two-norm initial, final = 0.0406023 5.90262e-06 Force max component initial, final = 0.0297757 4.97209e-06 Final line search alpha, max atom move = 1 4.97209e-06 Iterations, force evaluations = 781 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5228 | 1.5228 | 1.5228 | 0.0 | 85.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10227 | 0.10227 | 0.10227 | 0.0 | 5.74 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 0.06 Other | | 0.1551 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54489 ave 54489 max 54489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54489 Ave neighs/atom = 469.733 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 : 608648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608648 -20.721955 -20.721955 24.150554 20.759845 -15.317945 67.009762 -20.721955 0 608700 -20.722221 -20.722221 2.5569777 1.8378027 3.818832 2.0142984 -20.722221 0 608800 -20.722228 -20.722228 0.46770398 -0.09155533 0.68189807 0.8127692 -20.722228 0 608900 -20.722228 -20.722228 -0.14652795 -0.44356795 0.16985052 -0.16586643 -20.722228 0 609000 -20.722229 -20.722229 0.021476062 -0.070229721 0.17952612 -0.044868209 -20.722229 0 609100 -20.722229 -20.722229 0.104966 0.2793562 -0.15739344 0.19293523 -20.722229 0 609200 -20.722229 -20.722229 0.028643817 0.035616392 0.037421888 0.012893171 -20.722229 0 609300 -20.722229 -20.722229 0.035114655 -0.0095373832 0.077411174 0.037470174 -20.722229 0 609400 -20.722229 -20.722229 0.078107071 0.082435726 0.061178661 0.090706826 -20.722229 0 609500 -20.722229 -20.722229 0.00014613721 -0.0012002208 0.0030078318 -0.0013691994 -20.722229 0 609600 -20.722229 -20.722229 -0.00010106516 -2.6923972e-05 -0.00027996421 3.6926951e-06 -20.722229 0 609689 -20.722229 -20.722229 -1.0264921e-05 -8.0189741e-06 -5.9640404e-06 -1.6811749e-05 -20.722229 0 Loop time of 2.97771 on 1 procs for 1041 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7219551928 -20.7222286671 -20.7222286671 Force two-norm initial, final = 0.0948303 2.54557e-08 Force max component initial, final = 0.0852744 2.13931e-08 Final line search alpha, max atom move = 1 2.13931e-08 Iterations, force evaluations = 1041 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5367 | 2.5367 | 2.5367 | 0.0 | 85.19 Neigh | 0.033345 | 0.033345 | 0.033345 | 0.0 | 1.12 Comm | 0.091686 | 0.091686 | 0.091686 | 0.0 | 3.08 Output | 0.019911 | 0.019911 | 0.019911 | 0.0 | 0.67 Modify | 0.0014553 | 0.0014553 | 0.0014553 | 0.0 | 0.05 Other | | 0.2946 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54484 ave 54484 max 54484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54484 Ave neighs/atom = 469.69 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 : 609689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609689 -20.710868 -20.710868 44.413078 15.651191 -8.9821874 126.57023 -20.710868 0 609700 -20.711563 -20.711563 -7.1458907 11.976643 -11.080366 -22.333949 -20.711563 0 609800 -20.711733 -20.711733 0.38344163 0.3936523 0.42889272 0.32777987 -20.711733 0 609900 -20.711735 -20.711735 -0.040164626 -0.09645629 -0.047630827 0.023593239 -20.711735 0 610000 -20.711735 -20.711735 0.055145059 0.11257219 0.082461912 -0.029598923 -20.711735 0 610100 -20.711735 -20.711735 0.00086865744 0.013773712 -0.016829014 0.0056612739 -20.711735 0 610200 -20.711735 -20.711735 -7.3186553e-05 -3.3294949e-05 -9.9551675e-05 -8.6713034e-05 -20.711735 0 610257 -20.711735 -20.711735 1.9295843e-08 -2.5995174e-08 5.2135331e-08 3.1747373e-08 -20.711735 0 Loop time of 1.19181 on 1 procs for 568 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7108681393 -20.7117350818 -20.7117350818 Force two-norm initial, final = 0.169146 6.4335e-10 Force max component initial, final = 0.1611 1.37115e-10 Final line search alpha, max atom move = 0.5 6.85577e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97593 | 0.97593 | 0.97593 | 0.0 | 81.89 Neigh | 0.045318 | 0.045318 | 0.045318 | 0.0 | 3.80 Comm | 0.048497 | 0.048497 | 0.048497 | 0.0 | 4.07 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.05 Other | | 0.1213 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54473 ave 54473 max 54473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54473 Ave neighs/atom = 469.595 Neighbor list builds = 27 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 : 610257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610257 -20.696942 -20.696942 57.434467 8.2035442 -3.2213691 167.32123 -20.696942 0 610300 -20.698316 -20.698316 -1.664806 -0.61098689 -2.3423624 -2.0410686 -20.698316 0 610400 -20.698386 -20.698386 0.40456018 1.2501415 -0.52698149 0.49052052 -20.698386 0 610500 -20.698387 -20.698387 0.26558524 0.63628783 -0.15036394 0.31083184 -20.698387 0 610600 -20.698387 -20.698387 -0.19361574 -0.070870039 -0.38133359 -0.12864358 -20.698387 0 610700 -20.698387 -20.698387 0.069368609 0.020876653 0.10266827 0.084560905 -20.698387 0 610800 -20.698387 -20.698387 0.014782945 -0.00090366703 0.017190419 0.028062084 -20.698387 0 610900 -20.698388 -20.698388 0.0066287871 -0.011598945 0.015216717 0.016268589 -20.698388 0 611000 -20.698388 -20.698388 -0.0090269065 -0.028736675 0.0076364094 -0.0059804544 -20.698388 0 611100 -20.698388 -20.698388 -5.1334625e-05 -0.00089957877 0.0020137996 -0.0012682247 -20.698388 0 611186 -20.698388 -20.698388 0.0012664959 -5.1446349e-05 0.0017496346 0.0021012993 -20.698388 0 Loop time of 1.80962 on 1 procs for 929 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6969421531 -20.6983875005 -20.6983875005 Force two-norm initial, final = 0.221757 3.68631e-06 Force max component initial, final = 0.213043 2.67526e-06 Final line search alpha, max atom move = 1 2.67526e-06 Iterations, force evaluations = 929 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4855 | 1.4855 | 1.4855 | 0.0 | 82.09 Neigh | 0.055166 | 0.055166 | 0.055166 | 0.0 | 3.05 Comm | 0.056034 | 0.056034 | 0.056034 | 0.0 | 3.10 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 0.06 Other | | 0.2116 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54273 ave 54273 max 54273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54273 Ave neighs/atom = 467.871 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611186 -20.682237 -20.682237 63.328319 1.7799053 0.39433978 187.81071 -20.682237 0 611200 -20.683717 -20.683717 -23.692968 5.6541871 -47.411409 -29.321681 -20.683717 0 611300 -20.68398 -20.68398 -1.0122386 -5.0034514 -1.0463844 3.0131199 -20.68398 0 611400 -20.683986 -20.683986 0.012795109 0.030154484 -0.053130323 0.061361165 -20.683986 0 611500 -20.683986 -20.683986 -0.0012009796 0.0071022812 -0.010965486 0.00026026636 -20.683986 0 611600 -20.683986 -20.683986 -0.0033350563 -0.0032631206 -0.0024841205 -0.0042579278 -20.683986 0 611601 -20.683986 -20.683986 0.00036679577 0.00077779312 0.0021187313 -0.0017961372 -20.683986 0 Loop time of 0.864749 on 1 procs for 415 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6822370121 -20.6839864374 -20.6839864374 Force two-norm initial, final = 0.248424 3.71854e-06 Force max component initial, final = 0.239242 2.70022e-06 Final line search alpha, max atom move = 1 2.70022e-06 Iterations, force evaluations = 415 829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69893 | 0.69893 | 0.69893 | 0.0 | 80.82 Neigh | 0.048523 | 0.048523 | 0.048523 | 0.0 | 5.61 Comm | 0.027633 | 0.027633 | 0.027633 | 0.0 | 3.20 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.06 Other | | 0.08902 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54443 ave 54443 max 54443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54443 Ave neighs/atom = 469.336 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 : 611601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611601 -20.668118 -20.668118 62.841721 -3.7741388 2.7204811 189.57882 -20.668118 0 611700 -20.66985 -20.66985 0.36939204 2.6666849 -1.8731311 0.31462234 -20.66985 0 611800 -20.669861 -20.669861 0.037703023 0.34303519 -0.029610064 -0.20031606 -20.669861 0 611900 -20.669861 -20.669861 -0.003402828 0.0010835636 -0.015688109 0.0043960616 -20.669861 0 612000 -20.669861 -20.669861 -2.2153898e-05 -0.00021320137 -0.00023055811 0.00037729779 -20.669861 0 612100 -20.669861 -20.669861 -4.1117397e-07 1.623813e-06 -6.6265721e-07 -2.1946777e-06 -20.669861 0 612200 -20.669861 -20.669861 -1.0405843e-09 -1.4344661e-09 -2.0651179e-09 3.7783107e-10 -20.669861 0 612282 -20.669861 -20.669861 -1.486892e-09 -1.1652753e-09 4.2338901e-10 -3.7187896e-09 -20.669861 0 Loop time of 1.67823 on 1 procs for 681 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6681176036 -20.669861027 -20.669861027 Force two-norm initial, final = 0.250691 5.00555e-12 Force max component initial, final = 0.24162 4.73938e-12 Final line search alpha, max atom move = 1 4.73938e-12 Iterations, force evaluations = 681 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.403 | 1.403 | 1.403 | 0.0 | 83.60 Neigh | 0.066488 | 0.066488 | 0.066488 | 0.0 | 3.96 Comm | 0.056065 | 0.056065 | 0.056065 | 0.0 | 3.34 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.06 Other | | 0.1516 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54469 ave 54469 max 54469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54469 Ave neighs/atom = 469.56 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 : 612282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612282 -20.655285 -20.655285 59.20789 -6.7153574 3.9447808 180.39425 -20.655285 0 612300 -20.656651 -20.656651 -6.1795371 -6.2331339 -4.8602091 -7.4452683 -20.656651 0 612400 -20.656827 -20.656827 0.46541005 0.055118593 0.44874382 0.89236773 -20.656827 0 612500 -20.656831 -20.656831 0.1410348 0.14189556 0.53391507 -0.25270623 -20.656831 0 612600 -20.656831 -20.656831 0.092314231 0.23511837 -0.28100302 0.32282735 -20.656831 0 612700 -20.656831 -20.656831 0.030617313 0.0016886053 0.047577737 0.042585596 -20.656831 0 612800 -20.656831 -20.656831 0.00074550581 0.0008493822 0.0006607426 0.00072639263 -20.656831 0 612900 -20.656831 -20.656831 4.548287e-06 4.4914463e-06 6.2947032e-06 2.8587115e-06 -20.656831 0 612988 -20.656831 -20.656831 1.1102583e-09 2.5305392e-08 -3.1883454e-09 -1.8786272e-08 -20.656831 0 Loop time of 1.14442 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 = -20.6552845639 -20.6568308368 -20.6568308368 Force two-norm initial, final = 0.238448 7.1103e-10 Force max component initial, final = 0.230038 1.6058e-10 Final line search alpha, max atom move = 0.5 8.02899e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93575 | 0.93575 | 0.93575 | 0.0 | 81.77 Neigh | 0.042088 | 0.042088 | 0.042088 | 0.0 | 3.68 Comm | 0.042661 | 0.042661 | 0.042661 | 0.0 | 3.73 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.07 Other | | 0.1229 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54392 ave 54392 max 54392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54392 Ave neighs/atom = 468.897 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 : 612988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612988 -20.653028 -20.653028 15.543611 3.5525235 -4.9532248 48.031535 -20.653028 0 613000 -20.653125 -20.653125 1.4334477 2.1623815 0.97659923 1.1613625 -20.653125 0 613100 -20.653149 -20.653149 0.010102614 -0.13466819 0.21605906 -0.051083025 -20.653149 0 613200 -20.653149 -20.653149 0.021595144 0.034209523 0.023497595 0.0070783156 -20.653149 0 613300 -20.653149 -20.653149 -0.0002243733 -0.00055099448 0.00099119678 -0.0011133222 -20.653149 0 613362 -20.653149 -20.653149 -0.0010077282 -0.0012152108 -0.0010081835 -0.00079979034 -20.653149 0 Loop time of 0.870189 on 1 procs for 374 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6530284937 -20.6531486934 -20.6531486934 Force two-norm initial, final = 0.0639056 2.26391e-06 Force max component initial, final = 0.0612818 1.55067e-06 Final line search alpha, max atom move = 1 1.55067e-06 Iterations, force evaluations = 374 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7208 | 0.7208 | 0.7208 | 0.0 | 82.83 Neigh | 0.019774 | 0.019774 | 0.019774 | 0.0 | 2.27 Comm | 0.022862 | 0.022862 | 0.022862 | 0.0 | 2.63 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.06 Other | | 0.1061 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54376 ave 54376 max 54376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54376 Ave neighs/atom = 468.759 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 : 613362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613362 -20.640355 -20.640355 52.328101 -8.3894956 2.8045573 162.56924 -20.640355 0 613400 -20.641558 -20.641558 -2.8868736 2.9972848 -4.7792142 -6.8786913 -20.641558 0 613500 -20.641617 -20.641617 -0.0011181767 0.090807091 -0.029865105 -0.064296516 -20.641617 0 613600 -20.641617 -20.641617 0.1122207 -0.087219811 -0.015704345 0.43958625 -20.641617 0 613700 -20.641617 -20.641617 0.0056939734 0.0075088961 -0.0033238152 0.012896839 -20.641617 0 613800 -20.641617 -20.641617 0.00052190291 0.00094623149 0.0017845049 -0.0011650276 -20.641617 0 613900 -20.641617 -20.641617 1.4273076e-06 2.038473e-06 4.7870353e-07 1.7647463e-06 -20.641617 0 613995 -20.641617 -20.641617 8.6340944e-10 2.5225309e-09 -2.4739257e-10 3.1509005e-10 -20.641617 0 Loop time of 1.30538 on 1 procs for 633 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6403548825 -20.6416173422 -20.6416173422 Force two-norm initial, final = 0.214986 3.75292e-12 Force max component initial, final = 0.207448 3.22071e-12 Final line search alpha, max atom move = 1 3.22071e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0581 | 1.0581 | 1.0581 | 0.0 | 81.05 Neigh | 0.040645 | 0.040645 | 0.040645 | 0.0 | 3.11 Comm | 0.038785 | 0.038785 | 0.038785 | 0.0 | 2.97 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.06 Other | | 0.167 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54314 ave 54314 max 54314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54314 Ave neighs/atom = 468.224 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 : 613995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613995 -20.63087 -20.63087 44.860137 -8.5749343 3.0591998 140.09615 -20.63087 0 614000 -20.631439 -20.631439 -101.18577 -97.744949 -90.599379 -115.21298 -20.631439 0 614100 -20.631811 -20.631811 -0.15595909 -0.026993013 0.1271574 -0.56804166 -20.631811 0 614200 -20.631811 -20.631811 -0.014843596 -0.12494105 -0.096268235 0.1766785 -20.631811 0 614300 -20.631811 -20.631811 -0.017322561 0.027628348 -0.022377895 -0.057218135 -20.631811 0 614400 -20.631811 -20.631811 0.1257096 0.20545289 0.14332502 0.028350886 -20.631811 0 614500 -20.631811 -20.631811 0.067496805 0.095595335 0.076676219 0.030218861 -20.631811 0 614600 -20.631811 -20.631811 0.046522499 0.053810144 0.052640301 0.033117052 -20.631811 0 614700 -20.631811 -20.631811 -0.00047888245 -9.0825002e-05 -0.00073529779 -0.00061052456 -20.631811 0 614800 -20.631811 -20.631811 -0.00017837387 -0.0004313477 3.9193917e-05 -0.00014296782 -20.631811 0 614900 -20.631811 -20.631811 -9.9339651e-05 0.0002060666 -0.00023849727 -0.00026558829 -20.631811 0 615000 -20.631811 -20.631811 -8.5121969e-06 -4.5371319e-05 9.0813587e-06 1.075337e-05 -20.631811 0 615052 -20.631811 -20.631811 1.9424285e-10 4.7992577e-08 1.8893203e-07 -2.3634188e-07 -20.631811 0 Loop time of 2.37284 on 1 procs for 1057 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6308704365 -20.6318113844 -20.6318113844 Force two-norm initial, final = 0.185312 6.29473e-09 Force max component initial, final = 0.178859 1.33683e-09 Final line search alpha, max atom move = 0.5 6.68417e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9897 | 1.9897 | 1.9897 | 0.0 | 83.85 Neigh | 0.030615 | 0.030615 | 0.030615 | 0.0 | 1.29 Comm | 0.077888 | 0.077888 | 0.077888 | 0.0 | 3.28 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.01 Modify | 0.001399 | 0.001399 | 0.001399 | 0.0 | 0.06 Other | | 0.2729 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54274 ave 54274 max 54274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54274 Ave neighs/atom = 467.879 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 : 615052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615052 -20.623062 -20.623062 36.22575 -9.3782648 2.2903622 115.76515 -20.623062 0 615100 -20.623693 -20.623693 0.74198987 1.0380669 0.78594058 0.40196212 -20.623693 0 615200 -20.623715 -20.623715 -0.082310219 -0.030597959 -0.049778499 -0.1665542 -20.623715 0 615300 -20.623715 -20.623715 -0.20689038 -0.22824541 -0.062577222 -0.32984852 -20.623715 0 615400 -20.623715 -20.623715 -0.091595092 -0.12355863 -0.062978638 -0.088248005 -20.623715 0 615500 -20.623715 -20.623715 0.0063906356 0.016225866 0.0045190745 -0.0015730338 -20.623715 0 615600 -20.623715 -20.623715 -0.0011660035 -0.00084388166 -0.0015736276 -0.0010805013 -20.623715 0 615700 -20.623715 -20.623715 0.0007592024 0.00046322228 0.00062354034 0.0011908446 -20.623715 0 615758 -20.623715 -20.623715 -1.754494e-08 -1.5437116e-07 2.2751519e-07 -1.2577885e-07 -20.623715 0 Loop time of 2.26007 on 1 procs for 706 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6230615367 -20.6237149566 -20.6237149566 Force two-norm initial, final = 0.15334 3.69249e-08 Force max component initial, final = 0.14786 7.20042e-09 Final line search alpha, max atom move = 0.5 3.60021e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.793 | 1.793 | 1.793 | 0.0 | 79.33 Neigh | 0.056841 | 0.056841 | 0.056841 | 0.0 | 2.52 Comm | 0.1142 | 0.1142 | 0.1142 | 0.0 | 5.05 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.04 Other | | 0.2948 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54250 ave 54250 max 54250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54250 Ave neighs/atom = 467.672 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615758 -20.616852 -20.616852 28.805175 -8.059213 1.8835664 92.591172 -20.616852 0 615800 -20.617249 -20.617249 0.84298705 2.7377201 -2.3133551 2.1045962 -20.617249 0 615900 -20.617274 -20.617274 -0.023984231 -0.12074469 0.10070316 -0.051911161 -20.617274 0 616000 -20.617274 -20.617274 -0.012178325 0.13164166 -0.174587 0.0064103687 -20.617274 0 616100 -20.617274 -20.617274 -0.024548897 0.0082692872 -0.069924625 -0.011991354 -20.617274 0 616200 -20.617274 -20.617274 -0.00070532783 -0.0033247907 -0.0026466523 0.0038554595 -20.617274 0 616300 -20.617274 -20.617274 0.0016677899 -0.00057323654 -3.8463976e-05 0.0056150703 -20.617274 0 616389 -20.617274 -20.617274 -2.5300217e-06 -8.9335732e-05 8.6478317e-05 -4.7326498e-06 -20.617274 0 Loop time of 1.35164 on 1 procs for 631 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6168521005 -20.6172744477 -20.6172744477 Force two-norm initial, final = 0.122669 3.71944e-07 Force max component initial, final = 0.118304 1.14181e-07 Final line search alpha, max atom move = 0.5 5.70907e-08 Iterations, force evaluations = 631 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0677 | 1.0677 | 1.0677 | 0.0 | 78.99 Neigh | 0.1153 | 0.1153 | 0.1153 | 0.0 | 8.53 Comm | 0.038918 | 0.038918 | 0.038918 | 0.0 | 2.88 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.06 Other | | 0.1287 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54226 ave 54226 max 54226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54226 Ave neighs/atom = 467.466 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 : 616389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616389 -20.612184 -20.612184 21.552698 -6.3581202 1.574468 69.441747 -20.612184 0 616400 -20.612378 -20.612378 0.05496904 3.9632182 2.9116319 -6.709943 -20.612378 0 616500 -20.612427 -20.612427 0.19376121 -0.37452721 0.64352877 0.31228208 -20.612427 0 616600 -20.612427 -20.612427 -0.091107757 -0.039010462 -0.19060211 -0.043710699 -20.612427 0 616700 -20.612427 -20.612427 -0.0028284334 -0.0013405736 -0.0070372354 -0.00010749116 -20.612427 0 616800 -20.612427 -20.612427 0.00120333 -0.00037129697 -0.0017848558 0.0057661428 -20.612427 0 616900 -20.612427 -20.612427 0.00011547238 9.0846385e-05 0.00018719923 6.8371508e-05 -20.612427 0 616982 -20.612427 -20.612427 1.5663691e-07 -6.4570891e-07 1.5511861e-07 9.6050102e-07 -20.612427 0 Loop time of 1.55568 on 1 procs for 593 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6121844347 -20.6124270789 -20.6124270789 Force two-norm initial, final = 0.0920522 2.13495e-09 Force max component initial, final = 0.0887519 1.2276e-09 Final line search alpha, max atom move = 1 1.2276e-09 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3273 | 1.3273 | 1.3273 | 0.0 | 85.32 Neigh | 0.032401 | 0.032401 | 0.032401 | 0.0 | 2.08 Comm | 0.035142 | 0.035142 | 0.035142 | 0.0 | 2.26 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.05 Other | | 0.1599 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54201 ave 54201 max 54201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54201 Ave neighs/atom = 467.25 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 : 616982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616982 -20.609 -20.609 14.753187 -4.6737379 1.3995265 47.533773 -20.609 0 617000 -20.6091 -20.6091 5.0548027 14.655284 4.7113788 -4.2022548 -20.6091 0 617100 -20.609114 -20.609114 -1.1539731 -1.3459032 -2.0296252 -0.086390928 -20.609114 0 617200 -20.609115 -20.609115 -0.55132176 -0.47886267 -0.71230031 -0.46280231 -20.609115 0 617300 -20.609115 -20.609115 0.082415124 0.21553282 0.23048619 -0.19877364 -20.609115 0 617400 -20.609115 -20.609115 0.018070198 0.019211415 0.011215485 0.023783695 -20.609115 0 617500 -20.609115 -20.609115 0.00081447522 0.00019014497 -4.1673947e-05 0.0022949546 -20.609115 0 617600 -20.609115 -20.609115 -0.00044518974 -0.0005706262 -0.00047195435 -0.00029298866 -20.609115 0 617688 -20.609115 -20.609115 -6.4314949e-09 -1.7027892e-07 4.2612585e-07 -2.7514141e-07 -20.609115 0 Loop time of 1.28616 on 1 procs for 706 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6089996138 -20.6091152667 -20.6091152667 Force two-norm initial, final = 0.0630503 6.80112e-09 Force max component initial, final = 0.0607656 1.52143e-09 Final line search alpha, max atom move = 0.5 7.60715e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0883 | 1.0883 | 1.0883 | 0.0 | 84.62 Neigh | 0.024187 | 0.024187 | 0.024187 | 0.0 | 1.88 Comm | 0.039868 | 0.039868 | 0.039868 | 0.0 | 3.10 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.06 Other | | 0.1328 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54218 ave 54218 max 54218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54218 Ave neighs/atom = 467.397 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 : 617688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617688 -20.607257 -20.607257 8.1765091 -2.164576 0.62006684 26.074037 -20.607257 0 617700 -20.607286 -20.607286 -0.14345307 -0.93989667 0.61124547 -0.10170799 -20.607286 0 617800 -20.607293 -20.607293 0.40276057 0.59924509 0.1854608 0.42357583 -20.607293 0 617900 -20.607294 -20.607294 -0.32085774 -0.4729146 -0.22514297 -0.26451564 -20.607294 0 618000 -20.607294 -20.607294 -0.02616492 0.19216548 -0.11830869 -0.15235155 -20.607294 0 618100 -20.607294 -20.607294 0.018367608 0.053697124 0.04940695 -0.048001251 -20.607294 0 618200 -20.607294 -20.607294 0.00019029446 -0.0004299217 -0.00071868244 0.0017194875 -20.607294 0 618300 -20.607294 -20.607294 1.244968e-05 6.6453288e-05 -8.5265331e-06 -2.0577716e-05 -20.607294 0 618371 -20.607294 -20.607294 -2.7662449e-06 -4.6547574e-06 3.3277131e-07 -3.9767487e-06 -20.607294 0 Loop time of 1.43057 on 1 procs for 683 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6072573435 -20.6072937823 -20.6072937823 Force two-norm initial, final = 0.0345649 8.89623e-09 Force max component initial, final = 0.0333375 5.952e-09 Final line search alpha, max atom move = 1 5.952e-09 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.211 | 1.211 | 1.211 | 0.0 | 84.65 Neigh | 0.0074837 | 0.0074837 | 0.0074837 | 0.0 | 0.52 Comm | 0.079271 | 0.079271 | 0.079271 | 0.0 | 5.54 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.06 Other | | 0.1318 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54191 ave 54191 max 54191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54191 Ave neighs/atom = 467.164 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 : 618371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618371 -20.606934 -20.606934 1.7077688 -0.009500173 0.039296026 5.0935106 -20.606934 0 618400 -20.606937 -20.606937 -0.64038488 0.56568194 -1.4129496 -1.0738869 -20.606937 0 618500 -20.606937 -20.606937 0.31482403 0.17963117 0.48454821 0.28029272 -20.606937 0 618600 -20.606937 -20.606937 0.088821728 0.038445403 0.2075568 0.020462982 -20.606937 0 618700 -20.606937 -20.606937 -0.066208978 -0.098609347 -0.072106509 -0.027911076 -20.606937 0 618800 -20.606937 -20.606937 0.00032040945 0.0029768186 0.0012368776 -0.0032524678 -20.606937 0 618900 -20.606937 -20.606937 -0.00038911156 1.8123379e-05 -0.00010086165 -0.0010845964 -20.606937 0 619000 -20.606937 -20.606937 -0.00023117247 -0.000322815 0.00016610737 -0.00053680978 -20.606937 0 619100 -20.606937 -20.606937 -0.00047773439 -0.00052965115 -0.00023194693 -0.0006716051 -20.606937 0 619200 -20.606937 -20.606937 0.00012247602 0.00040664847 9.0560612e-06 -4.8276474e-05 -20.606937 0 619300 -20.606937 -20.606937 7.9383204e-05 -8.2843847e-05 9.651891e-05 0.00022447455 -20.606937 0 619400 -20.606937 -20.606937 -3.3989487e-05 -1.9429187e-05 -5.9508193e-05 -2.3031082e-05 -20.606937 0 619500 -20.606937 -20.606937 -4.2270344e-06 -2.3419138e-06 -2.9635352e-06 -7.375654e-06 -20.606937 0 619600 -20.606937 -20.606937 8.8011666e-09 -4.2473439e-09 3.2473491e-10 3.0326109e-08 -20.606937 0 619700 -20.606937 -20.606937 1.6929395e-09 5.2310349e-10 2.910497e-09 1.6452179e-09 -20.606937 0 619777 -20.606937 -20.606937 5.4307445e-10 1.0509358e-09 9.1683133e-10 -3.3854373e-10 -20.606937 0 Loop time of 2.7356 on 1 procs for 1406 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6069339343 -20.6069370294 -20.6069370294 Force two-norm initial, final = 0.00697476 1.85611e-12 Force max component initial, final = 0.006513 1.34384e-12 Final line search alpha, max atom move = 1 1.34384e-12 Iterations, force evaluations = 1406 2808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2977 | 2.2977 | 2.2977 | 0.0 | 83.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080491 | 0.080491 | 0.080491 | 0.0 | 2.94 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.01 Modify | 0.0017595 | 0.0017595 | 0.0017595 | 0.0 | 0.06 Other | | 0.3553 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54182 ave 54182 max 54182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54182 Ave neighs/atom = 467.086 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 : 619777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619777 -20.608025 -20.608025 -4.5784668 1.4994335 -0.13393549 -15.100898 -20.608025 0 619800 -20.608037 -20.608037 -0.72196896 -1.5415126 0.60801442 -1.2324087 -20.608037 0 619900 -20.608039 -20.608039 -0.26395805 -0.78189658 0.14210082 -0.15207838 -20.608039 0 620000 -20.608039 -20.608039 -0.085460353 0.097730103 -0.31985524 -0.034255919 -20.608039 0 620100 -20.608039 -20.608039 -0.12507784 -0.041328462 -0.20219867 -0.13170638 -20.608039 0 620200 -20.608039 -20.608039 -0.026504482 -0.061607508 -0.051612584 0.033706646 -20.608039 0 620300 -20.608039 -20.608039 -0.0017204789 -0.0029554272 0.0050468429 -0.0072528524 -20.608039 0 620400 -20.608039 -20.608039 -0.0021751641 -0.023281863 -0.016238803 0.032995175 -20.608039 0 620500 -20.608039 -20.608039 -0.001884765 -0.0057811272 -0.0018246945 0.0019515266 -20.608039 0 620600 -20.608039 -20.608039 0.0037684428 8.0033811e-05 0.0011501643 0.01007513 -20.608039 0 620700 -20.608039 -20.608039 0.002769129 0.0010766073 0.0050141996 0.0022165803 -20.608039 0 620780 -20.608039 -20.608039 0.00015198325 0.00023821591 -0.0003630909 0.00058082475 -20.608039 0 Loop time of 2.12703 on 1 procs for 1003 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6080254673 -20.6080393719 -20.6080393719 Force two-norm initial, final = 0.0200989 9.90679e-07 Force max component initial, final = 0.0193097 7.42706e-07 Final line search alpha, max atom move = 1 7.42706e-07 Iterations, force evaluations = 1003 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8335 | 1.8335 | 1.8335 | 0.0 | 86.20 Neigh | 0.0023429 | 0.0023429 | 0.0023429 | 0.0 | 0.11 Comm | 0.057631 | 0.057631 | 0.057631 | 0.0 | 2.71 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.01 Modify | 0.0012989 | 0.0012989 | 0.0012989 | 0.0 | 0.06 Other | | 0.2319 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54173 ave 54173 max 54173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54173 Ave neighs/atom = 467.009 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 : 620780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620780 -20.610544 -20.610544 -10.733879 3.5017273 -0.8108687 -34.892497 -20.610544 0 620800 -20.610603 -20.610603 -1.8690114 0.7851509 -0.58338068 -5.8088044 -20.610603 0 620900 -20.610612 -20.610612 0.1146019 0.18373164 0.058199913 0.10187414 -20.610612 0 621000 -20.610612 -20.610612 -0.073314941 0.075119663 -0.093243118 -0.20182137 -20.610612 0 621100 -20.610612 -20.610612 0.0030593145 0.013257729 -0.012768957 0.0086891714 -20.610612 0 621200 -20.610612 -20.610612 0.019088523 -0.016618225 0.014005008 0.059878788 -20.610612 0 621300 -20.610612 -20.610612 -0.00042768401 -0.0021073277 -0.0045861277 0.0054104034 -20.610612 0 621400 -20.610612 -20.610612 -0.0061571965 -0.012018257 -0.0086480762 0.0021947443 -20.610612 0 621500 -20.610612 -20.610612 -0.0018522723 -0.0025423379 -0.0015488594 -0.0014656197 -20.610612 0 621600 -20.610612 -20.610612 0.00018380678 0.00028526629 0.00020697724 5.9176828e-05 -20.610612 0 621700 -20.610612 -20.610612 -1.7440181e-06 -2.9510438e-06 -4.6164029e-06 2.3353923e-06 -20.610612 0 621800 -20.610612 -20.610612 7.1220997e-09 7.6636845e-09 6.3564959e-08 -4.9862344e-08 -20.610612 0 621825 -20.610612 -20.610612 -3.3805208e-09 -5.5658505e-09 -3.2682854e-09 -1.3074263e-09 -20.610612 0 Loop time of 3.07032 on 1 procs for 1045 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6105444291 -20.6106121593 -20.6106121593 Force two-norm initial, final = 0.0462944 1.06727e-11 Force max component initial, final = 0.0446151 7.11579e-12 Final line search alpha, max atom move = 1 7.11579e-12 Iterations, force evaluations = 1045 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6198 | 2.6198 | 2.6198 | 0.0 | 85.33 Neigh | 0.029869 | 0.029869 | 0.029869 | 0.0 | 0.97 Comm | 0.12184 | 0.12184 | 0.12184 | 0.0 | 3.97 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.01 Modify | 0.0014961 | 0.0014961 | 0.0014961 | 0.0 | 0.05 Other | | 0.297 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54177 ave 54177 max 54177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54177 Ave neighs/atom = 467.043 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 : 621825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621825 -20.614526 -20.614526 -16.748787 4.9358956 -0.98724399 -54.195013 -20.614526 0 621900 -20.614689 -20.614689 -1.6956149 -3.0918612 -0.057573747 -1.9374097 -20.614689 0 622000 -20.61469 -20.61469 -0.00048101029 -0.0038168357 -0.0068594593 0.0092332641 -20.61469 0 622100 -20.61469 -20.61469 -0.00047979526 -0.00036490353 0.00035202618 -0.0014265084 -20.61469 0 622126 -20.61469 -20.61469 0.00016940683 0.0014602439 0.00019458049 -0.0011466039 -20.61469 0 Loop time of 1.04212 on 1 procs for 301 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6145256734 -20.6146900929 -20.6146900929 Force two-norm initial, final = 0.0718147 2.46257e-06 Force max component initial, final = 0.0692876 1.86651e-06 Final line search alpha, max atom move = 1 1.86651e-06 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86448 | 0.86448 | 0.86448 | 0.0 | 82.95 Neigh | 0.038166 | 0.038166 | 0.038166 | 0.0 | 3.66 Comm | 0.034541 | 0.034541 | 0.034541 | 0.0 | 3.31 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.04 Other | | 0.1044 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54228 ave 54228 max 54228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54228 Ave neighs/atom = 467.483 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 : 622126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622126 -20.620021 -20.620021 -22.921214 5.9180957 -1.3914244 -73.290313 -20.620021 0 622200 -20.620321 -20.620321 -1.5795977 -3.1760569 -0.79515931 -0.76757703 -20.620321 0 622300 -20.620326 -20.620326 -0.087692045 -0.25521783 0.022585714 -0.03044402 -20.620326 0 622400 -20.620326 -20.620326 0.065483431 -0.16808821 0.22207203 0.14246647 -20.620326 0 622500 -20.620326 -20.620326 -0.0027461654 -0.0068735762 0.048166302 -0.049531222 -20.620326 0 622600 -20.620326 -20.620326 -0.001446537 -0.00049316806 -0.0010174814 -0.0028289616 -20.620326 0 622700 -20.620326 -20.620326 -2.3238851e-05 -3.1193519e-06 -3.1152433e-05 -3.544477e-05 -20.620326 0 622800 -20.620326 -20.620326 6.3823106e-06 6.9741801e-06 3.4197374e-08 1.2138554e-05 -20.620326 0 622837 -20.620326 -20.620326 -2.1456053e-09 6.8389659e-07 -1.2024336e-06 5.1210022e-07 -20.620326 0 Loop time of 1.74744 on 1 procs for 711 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6200211346 -20.6203261682 -20.6203261682 Force two-norm initial, final = 0.0970262 2.4024e-09 Force max component initial, final = 0.0936826 1.53663e-09 Final line search alpha, max atom move = 0.5 7.68317e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5283 | 1.5283 | 1.5283 | 0.0 | 87.46 Neigh | 0.03437 | 0.03437 | 0.03437 | 0.0 | 1.97 Comm | 0.050479 | 0.050479 | 0.050479 | 0.0 | 2.89 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.05 Other | | 0.1332 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54253 ave 54253 max 54253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54253 Ave neighs/atom = 467.698 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 : 622837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622837 -20.627096 -20.627096 -28.806799 7.1050472 -1.861041 -91.664403 -20.627096 0 622900 -20.627566 -20.627566 -0.16015666 3.4140591 -0.33535786 -3.5591712 -20.627566 0 623000 -20.627583 -20.627583 -0.31203871 -0.31215646 -0.86466447 0.24070481 -20.627583 0 623100 -20.627584 -20.627584 0.057266001 0.04914377 0.059934968 0.062719264 -20.627584 0 623200 -20.627584 -20.627584 0.016516363 0.014165499 0.025458288 0.0099253011 -20.627584 0 623300 -20.627584 -20.627584 -0.0010458329 0.00085473046 -0.019062506 0.015070277 -20.627584 0 623400 -20.627584 -20.627584 1.8186113e-05 0.00013974216 -4.7502931e-05 -3.7680895e-05 -20.627584 0 623500 -20.627584 -20.627584 3.0253184e-06 1.4482301e-05 0.00016577231 -0.00017117865 -20.627584 0 623543 -20.627584 -20.627584 1.2304334e-07 1.5641787e-06 -7.2452974e-07 -4.7051891e-07 -20.627584 0 Loop time of 1.31515 on 1 procs for 706 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6270959616 -20.6275836055 -20.6275836055 Force two-norm initial, final = 0.121348 1.39322e-08 Force max component initial, final = 0.117138 3.1216e-09 Final line search alpha, max atom move = 0.5 1.5608e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1108 | 1.1108 | 1.1108 | 0.0 | 84.46 Neigh | 0.024654 | 0.024654 | 0.024654 | 0.0 | 1.87 Comm | 0.038033 | 0.038033 | 0.038033 | 0.0 | 2.89 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.06 Other | | 0.1406 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54248 ave 54248 max 54248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54248 Ave neighs/atom = 467.655 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 : 623543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623543 -20.635811 -20.635811 -35.150525 7.1706493 -2.6148594 -110.00737 -20.635811 0 623600 -20.636498 -20.636498 -1.3294203 -0.58101592 -1.3552831 -2.051962 -20.636498 0 623700 -20.636525 -20.636525 0.19562351 -0.20366681 0.33107306 0.45946427 -20.636525 0 623800 -20.636525 -20.636525 0.018319303 0.003896322 0.041320853 0.0097407343 -20.636525 0 623900 -20.636525 -20.636525 0.0048376312 0.0053691159 0.0040029488 0.0051408287 -20.636525 0 624000 -20.636525 -20.636525 9.6498895e-05 0.0013847564 -0.00093952861 -0.00015573115 -20.636525 0 624100 -20.636525 -20.636525 -2.7264753e-05 -4.6565626e-05 1.1867105e-06 -3.6415342e-05 -20.636525 0 624143 -20.636525 -20.636525 1.7128302e-05 2.3559571e-05 -1.3882583e-05 4.1707917e-05 -20.636525 0 Loop time of 1.42707 on 1 procs for 600 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6358110846 -20.6365249516 -20.6365249516 Force two-norm initial, final = 0.145512 6.68068e-08 Force max component initial, final = 0.140532 5.32811e-08 Final line search alpha, max atom move = 1 5.32811e-08 Iterations, force evaluations = 600 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1636 | 1.1636 | 1.1636 | 0.0 | 81.54 Neigh | 0.033122 | 0.033122 | 0.033122 | 0.0 | 2.32 Comm | 0.063006 | 0.063006 | 0.063006 | 0.0 | 4.42 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.05 Other | | 0.1664 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54276 ave 54276 max 54276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54276 Ave neighs/atom = 467.897 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 : 624143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624143 -20.646214 -20.646214 -40.606153 7.0162814 -2.2358987 -126.59884 -20.646214 0 624200 -20.64716 -20.64716 -0.072892572 0.78190781 0.60023581 -1.6008213 -20.64716 0 624300 -20.647184 -20.647184 0.053264375 0.53950061 -0.31405512 -0.065652368 -20.647184 0 624400 -20.647185 -20.647185 0.016404278 0.0036661674 0.020742525 0.024804142 -20.647185 0 624500 -20.647185 -20.647185 0.016793878 0.0025723 0.044003289 0.0038060439 -20.647185 0 624600 -20.647185 -20.647185 -0.014566098 -0.013557189 -0.013028704 -0.017112401 -20.647185 0 624700 -20.647185 -20.647185 -0.0039286843 -0.0022060135 0.00039886619 -0.0099789056 -20.647185 0 624800 -20.647185 -20.647185 -0.0040694013 -0.0015927843 -0.0024425204 -0.0081728992 -20.647185 0 624900 -20.647185 -20.647185 -0.0028667687 -0.0030154255 -0.0023634919 -0.0032213887 -20.647185 0 625000 -20.647185 -20.647185 -0.00074352962 -0.00062235622 -0.00081511535 -0.00079311729 -20.647185 0 625100 -20.647185 -20.647185 -1.8716326e-06 -7.902706e-08 -6.4177832e-07 -4.8940924e-06 -20.647185 0 625200 -20.647185 -20.647185 4.9665873e-07 4.9231153e-07 5.1020914e-07 4.8745554e-07 -20.647185 0 625206 -20.647185 -20.647185 -8.2548007e-09 -2.2959881e-08 -6.2809901e-09 4.4764696e-09 -20.647185 0 Loop time of 3.00147 on 1 procs for 1063 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6462137959 -20.6471845185 -20.6471845185 Force two-norm initial, final = 0.167404 1.13414e-10 Force max component initial, final = 0.161663 2.93038e-11 Final line search alpha, max atom move = 0.5 1.46519e-11 Iterations, force evaluations = 1063 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4784 | 2.4784 | 2.4784 | 0.0 | 82.57 Neigh | 0.085933 | 0.085933 | 0.085933 | 0.0 | 2.86 Comm | 0.066245 | 0.066245 | 0.066245 | 0.0 | 2.21 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.01 Modify | 0.017106 | 0.017106 | 0.017106 | 0.0 | 0.57 Other | | 0.3534 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54290 ave 54290 max 54290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54290 Ave neighs/atom = 468.017 Neighbor list builds = 25 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 : 625206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625206 -20.658284 -20.658284 -46.374164 5.6198324 -2.5084488 -142.23387 -20.658284 0 625300 -20.659522 -20.659522 1.6486388 4.2058568 -0.79913333 1.539193 -20.659522 0 625400 -20.65953 -20.65953 -0.098740723 -0.13065017 -0.12344454 -0.042127452 -20.65953 0 625500 -20.65953 -20.65953 -0.0079506952 -0.082507176 0.048439007 0.010216084 -20.65953 0 625600 -20.65953 -20.65953 -0.00083591289 0.011398686 -0.020720661 0.0068142362 -20.65953 0 625639 -20.65953 -20.65953 -0.0018855454 -0.0011382047 -0.0029489985 -0.0015694331 -20.65953 0 Loop time of 1.21734 on 1 procs for 433 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6582842642 -20.6595301901 -20.6595301901 Force two-norm initial, final = 0.187951 4.8926e-06 Force max component initial, final = 0.181545 3.76234e-06 Final line search alpha, max atom move = 1 3.76234e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9872 | 0.9872 | 0.9872 | 0.0 | 81.09 Neigh | 0.04334 | 0.04334 | 0.04334 | 0.0 | 3.56 Comm | 0.056082 | 0.056082 | 0.056082 | 0.0 | 4.61 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.05 Other | | 0.1301 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54334 ave 54334 max 54334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54334 Ave neighs/atom = 468.397 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 : 625639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625639 -20.671864 -20.671864 -51.05867 3.57834 -2.1865574 -154.56779 -20.671864 0 625700 -20.673322 -20.673322 0.52673767 0.44924768 0.64668745 0.48427789 -20.673322 0 625800 -20.673358 -20.673358 -0.56336477 -0.97405954 -0.71501519 -0.0010195801 -20.673358 0 625900 -20.673359 -20.673359 0.072198015 -0.058076415 -0.31056851 0.58523897 -20.673359 0 626000 -20.673359 -20.673359 -0.03749222 -0.16747807 -0.036245097 0.091246509 -20.673359 0 626100 -20.673359 -20.673359 -0.0089080227 -0.014027376 0.022067967 -0.03476466 -20.673359 0 626200 -20.673359 -20.673359 3.6911509e-05 -0.00021477538 0.00068941346 -0.00036390356 -20.673359 0 626300 -20.673359 -20.673359 0.00022187239 0.00029674245 8.2332243e-05 0.00028654248 -20.673359 0 626345 -20.673359 -20.673359 -1.6905774e-08 -1.1539976e-07 3.5011936e-08 2.9670502e-08 -20.673359 0 Loop time of 2.4179 on 1 procs for 706 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6718639907 -20.6733594209 -20.6733594209 Force two-norm initial, final = 0.204166 1.73135e-08 Force max component initial, final = 0.197186 4.0642e-09 Final line search alpha, max atom move = 0.5 2.0321e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9908 | 1.9908 | 1.9908 | 0.0 | 82.34 Neigh | 0.094128 | 0.094128 | 0.094128 | 0.0 | 3.89 Comm | 0.09039 | 0.09039 | 0.09039 | 0.0 | 3.74 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.04 Other | | 0.2414 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54421 ave 54421 max 54421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54421 Ave neighs/atom = 469.147 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 : 626345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626345 -20.686545 -20.686545 -53.395014 0.1542992 -0.62851618 -159.71082 -20.686545 0 626400 -20.688122 -20.688122 1.7191168 5.105574 0.41432445 -0.36254806 -20.688122 0 626500 -20.688187 -20.688187 0.72182889 0.48646289 0.73956137 0.93946241 -20.688187 0 626600 -20.688187 -20.688187 0.21127053 0.23293751 -0.018940843 0.41981491 -20.688187 0 626700 -20.688187 -20.688187 0.035129511 0.024518401 0.039624904 0.04124523 -20.688187 0 626800 -20.688188 -20.688188 0.00030254752 -0.0036569567 -0.0048861095 0.0094507087 -20.688188 0 626900 -20.688188 -20.688188 -0.0003767923 -0.00042764631 -0.00096297889 0.00026024831 -20.688188 0 627000 -20.688188 -20.688188 1.4239368e-05 1.2648598e-05 7.3484092e-06 2.2721097e-05 -20.688188 0 627051 -20.688188 -20.688188 -9.2536658e-09 -2.8549191e-08 -4.0400821e-09 4.828276e-09 -20.688188 0 Loop time of 1.47909 on 1 procs for 706 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6865446256 -20.688187575 -20.688187575 Force two-norm initial, final = 0.211061 5.83674e-09 Force max component initial, final = 0.203635 1.30233e-09 Final line search alpha, max atom move = 0.5 6.51164e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1876 | 1.1876 | 1.1876 | 0.0 | 80.30 Neigh | 0.061752 | 0.061752 | 0.061752 | 0.0 | 4.18 Comm | 0.03993 | 0.03993 | 0.03993 | 0.0 | 2.70 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.06 Other | | 0.1886 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54461 ave 54461 max 54461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54461 Ave neighs/atom = 469.491 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 : 627051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627051 -20.701488 -20.701488 -53.144033 -4.9094375 2.1831744 -156.70583 -20.701488 0 627100 -20.703024 -20.703024 4.1434926 7.1872114 6.2867927 -1.0435264 -20.703024 0 627200 -20.703093 -20.703093 -0.067400183 -0.03384117 -0.8068096 0.63845022 -20.703093 0 627300 -20.703094 -20.703094 -0.10683238 0.0059065444 -0.038711123 -0.28769256 -20.703094 0 627400 -20.703095 -20.703095 0.01642076 -0.048327044 0.089427864 0.0081614586 -20.703095 0 627500 -20.703095 -20.703095 -0.0029247544 -0.0011411277 0.0097474093 -0.017380545 -20.703095 0 627600 -20.703095 -20.703095 0.010520256 0.0026881377 0.012356631 0.016515999 -20.703095 0 627689 -20.703095 -20.703095 0.00067991303 0.0063076634 0.00052212735 -0.0047900516 -20.703095 0 Loop time of 1.43807 on 1 procs for 638 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7014882749 -20.7030946948 -20.7030946948 Force two-norm initial, final = 0.207296 1.17685e-05 Force max component initial, final = 0.199692 8.03268e-06 Final line search alpha, max atom move = 1 8.03268e-06 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2227 | 1.2227 | 1.2227 | 0.0 | 85.02 Neigh | 0.051091 | 0.051091 | 0.051091 | 0.0 | 3.55 Comm | 0.03688 | 0.03688 | 0.03688 | 0.0 | 2.56 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.05 Other | | 0.1265 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54509 ave 54509 max 54509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54509 Ave neighs/atom = 469.905 Neighbor list builds = 53 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 : 627689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627689 -20.715325 -20.715325 -48.818581 -11.862994 5.6658943 -140.25864 -20.715325 0 627700 -20.716355 -20.716355 -6.1046712 -22.392663 8.8683518 -4.7897021 -20.716355 0 627800 -20.716614 -20.716614 2.1338721 2.1022149 2.7723111 1.5270901 -20.716614 0 627900 -20.71662 -20.71662 0.096956276 -0.057879108 0.41490382 -0.066155882 -20.71662 0 628000 -20.71662 -20.71662 0.00086426254 0.01777093 0.0058975218 -0.021075664 -20.71662 0 628100 -20.71662 -20.71662 0.00037687394 0.0026433366 -0.00064873203 -0.00086398272 -20.71662 0 628200 -20.71662 -20.71662 -4.8964759e-07 1.883773e-06 -8.2173825e-07 -2.5309775e-06 -20.71662 0 628258 -20.71662 -20.71662 -2.1885898e-09 4.9948829e-07 3.5040376e-07 -8.5645782e-07 -20.71662 0 Loop time of 1.22227 on 1 procs for 569 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7153254043 -20.7166203017 -20.7166203017 Force two-norm initial, final = 0.186299 1.41651e-09 Force max component initial, final = 0.178638 1.09091e-09 Final line search alpha, max atom move = 1 1.09091e-09 Iterations, force evaluations = 569 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0234 | 1.0234 | 1.0234 | 0.0 | 83.73 Neigh | 0.048701 | 0.048701 | 0.048701 | 0.0 | 3.98 Comm | 0.047421 | 0.047421 | 0.047421 | 0.0 | 3.88 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.05 Other | | 0.1019 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54554 ave 54554 max 54554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54554 Ave neighs/atom = 470.293 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628258 -20.726153 -20.726153 -37.642776 -18.411332 11.985264 -106.50226 -20.726153 0 628300 -20.726866 -20.726866 -1.4972904 -1.6087807 -3.1988084 0.31571785 -20.726866 0 628400 -20.726901 -20.726901 0.43453659 -0.02400117 0.40404094 0.92357001 -20.726901 0 628500 -20.726902 -20.726902 -0.023387682 -0.11341654 0.11222634 -0.06897284 -20.726902 0 628600 -20.726902 -20.726902 0.16447294 0.12664687 0.23928845 0.1274835 -20.726902 0 628700 -20.726902 -20.726902 0.021546812 0.029963872 0.0087552958 0.025921269 -20.726902 0 628800 -20.726902 -20.726902 0.00024707213 0.00035800614 0.00014353833 0.00023967192 -20.726902 0 628900 -20.726902 -20.726902 6.8549905e-06 2.6305151e-05 5.2999489e-05 -5.8739669e-05 -20.726902 0 628964 -20.726902 -20.726902 6.9090351e-09 6.2523772e-09 -3.1743814e-10 1.4792166e-08 -20.726902 0 Loop time of 1.33892 on 1 procs for 706 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7261528456 -20.726902084 -20.726902084 Force two-norm initial, final = 0.14376 4.12906e-09 Force max component initial, final = 0.135582 8.8233e-10 Final line search alpha, max atom move = 0.5 4.41165e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1284 | 1.1284 | 1.1284 | 0.0 | 84.28 Neigh | 0.032823 | 0.032823 | 0.032823 | 0.0 | 2.45 Comm | 0.04868 | 0.04868 | 0.04868 | 0.0 | 3.64 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.06 Other | | 0.128 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54578 ave 54578 max 54578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54578 Ave neighs/atom = 470.5 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 : 628964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628964 -20.732082 -20.732082 -20.289043 -24.362289 19.31148 -55.816321 -20.732082 0 629000 -20.732286 -20.732286 0.70318771 4.9221664 -1.7700371 -1.0425661 -20.732286 0 629100 -20.732299 -20.732299 1.0183672 -0.020718903 1.6879661 1.3878544 -20.732299 0 629200 -20.7323 -20.7323 -0.060379931 0.42451808 -0.083331894 -0.52232598 -20.7323 0 629300 -20.7323 -20.7323 -0.093606378 -0.55378863 0.1602895 0.11268 -20.7323 0 629400 -20.732301 -20.732301 0.0092870844 -0.066708245 0.034834763 0.059734735 -20.732301 0 629500 -20.732301 -20.732301 0.00028096643 0.00012726832 0.0003347901 0.00038084087 -20.732301 0 629600 -20.732301 -20.732301 5.7505766e-07 -9.4472676e-07 8.1201425e-07 1.8578855e-06 -20.732301 0 629632 -20.732301 -20.732301 6.1933533e-06 3.8506845e-05 2.0123239e-05 -4.0050024e-05 -20.732301 0 Loop time of 2.06109 on 1 procs for 668 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7320818236 -20.732300609 -20.732300609 Force two-norm initial, final = 0.0840655 7.52973e-08 Force max component initial, final = 0.0710321 5.09699e-08 Final line search alpha, max atom move = 1 5.09699e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6657 | 1.6657 | 1.6657 | 0.0 | 80.82 Neigh | 0.054778 | 0.054778 | 0.054778 | 0.0 | 2.66 Comm | 0.11634 | 0.11634 | 0.11634 | 0.0 | 5.64 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.04 Other | | 0.2232 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54554 ave 54554 max 54554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54554 Ave neighs/atom = 470.293 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629632 -20.73224 -20.73224 -0.97514442 -29.362642 25.890013 0.54719643 -20.73224 0 629700 -20.732261 -20.732261 -0.37469511 0.04040592 -1.3784808 0.2139896 -20.732261 0 629800 -20.732262 -20.732262 0.014084788 0.017706253 0.057025394 -0.032477282 -20.732262 0 629900 -20.732262 -20.732262 0.00042297004 0.0035692124 -0.0071921711 0.0048918688 -20.732262 0 630000 -20.732262 -20.732262 0.00041604235 0.0073859047 0.0098909281 -0.016028706 -20.732262 0 630100 -20.732262 -20.732262 -0.0011878127 -0.0013023694 5.3230255e-05 -0.0023142989 -20.732262 0 630200 -20.732262 -20.732262 3.5843829e-05 -0.00041359871 0.00017336098 0.00034776922 -20.732262 0 630285 -20.732262 -20.732262 4.1059668e-07 1.4007098e-05 1.8482509e-05 -3.1257816e-05 -20.732262 0 Loop time of 1.32473 on 1 procs for 653 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7322403765 -20.732261686 -20.732261686 Force two-norm initial, final = 0.050171 5.54825e-08 Force max component initial, final = 0.0373606 3.97715e-08 Final line search alpha, max atom move = 1 3.97715e-08 Iterations, force evaluations = 653 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1015 | 1.1015 | 1.1015 | 0.0 | 83.15 Neigh | 0.006331 | 0.006331 | 0.006331 | 0.0 | 0.48 Comm | 0.048844 | 0.048844 | 0.048844 | 0.0 | 3.69 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.06 Other | | 0.1671 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54516 ave 54516 max 54516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54516 Ave neighs/atom = 469.966 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 : 630285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630285 -20.727452 -20.727452 18.060137 -29.724274 30.55233 53.352357 -20.727452 0 630300 -20.7276 -20.7276 -0.99066907 -6.0101438 -3.9201213 6.9582579 -20.7276 0 630400 -20.727632 -20.727632 0.2057704 -0.0054192603 -0.40294208 1.0256725 -20.727632 0 630500 -20.727633 -20.727633 -0.55753566 -0.57766227 -0.7224715 -0.37247322 -20.727633 0 630600 -20.727634 -20.727634 -0.3887059 -0.31418509 -0.40829664 -0.44363596 -20.727634 0 630700 -20.727634 -20.727634 0.10288477 0.13315694 0.044151995 0.13134538 -20.727634 0 630800 -20.727634 -20.727634 -0.016605861 -0.035441479 -0.014879495 0.00050339074 -20.727634 0 630900 -20.727634 -20.727634 0.0033236014 0.0033130044 0.0059337101 0.0007240898 -20.727634 0 630991 -20.727634 -20.727634 -1.8324243e-06 -6.1648247e-06 4.4034283e-07 2.272089e-07 -20.727634 0 Loop time of 1.4013 on 1 procs for 706 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7274523019 -20.7276338432 -20.7276338432 Force two-norm initial, final = 0.0892081 3.54068e-07 Force max component initial, final = 0.0678842 7.19018e-08 Final line search alpha, max atom move = 0.5 3.59509e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1911 | 1.1911 | 1.1911 | 0.0 | 85.00 Neigh | 0.029712 | 0.029712 | 0.029712 | 0.0 | 2.12 Comm | 0.05742 | 0.05742 | 0.05742 | 0.0 | 4.10 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.06 Other | | 0.122 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54369 ave 54369 max 54369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54369 Ave neighs/atom = 468.698 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 : 630991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630991 -20.719666 -20.719666 30.639153 -28.088301 31.631934 88.373825 -20.719666 0 631000 -20.720016 -20.720016 14.077139 -8.5359309 22.225691 28.541658 -20.720016 0 631100 -20.720102 -20.720102 -1.4787056 0.21250728 -0.69795377 -3.9506704 -20.720102 0 631200 -20.720107 -20.720107 -0.14622084 -0.40611664 0.90147743 -0.93402332 -20.720107 0 631300 -20.720109 -20.720109 0.65838343 0.5320888 1.1625878 0.28047368 -20.720109 0 631400 -20.720109 -20.720109 0.15394651 0.080467202 0.32026126 0.061111058 -20.720109 0 631500 -20.720109 -20.720109 0.003407692 -0.012302366 -0.0098256736 0.032351116 -20.720109 0 631599 -20.720109 -20.720109 0.00050525809 0.0012727557 -3.0242799e-05 0.00027326141 -20.720109 0 Loop time of 1.14963 on 1 procs for 608 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7196655089 -20.7201094337 -20.7201094337 Force two-norm initial, final = 0.128844 2.38611e-06 Force max component initial, final = 0.112461 1.62037e-06 Final line search alpha, max atom move = 1 1.62037e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92557 | 0.92557 | 0.92557 | 0.0 | 80.51 Neigh | 0.020358 | 0.020358 | 0.020358 | 0.0 | 1.77 Comm | 0.050602 | 0.050602 | 0.050602 | 0.0 | 4.40 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.07 Other | | 0.1522 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54322 ave 54322 max 54322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54322 Ave neighs/atom = 468.293 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 : 631599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631599 -20.710797 -20.710797 36.556014 -24.94913 29.739557 104.87762 -20.710797 0 631600 -20.710831 -20.710831 -24.830331 -35.286786 -20.320484 -18.883721 -20.710831 0 631700 -20.711391 -20.711391 -0.19692724 -0.2573889 -0.20914667 -0.12424614 -20.711391 0 631800 -20.711393 -20.711393 0.059369425 0.034492174 0.076527329 0.067088771 -20.711393 0 631900 -20.711393 -20.711393 0.0029320432 -0.0019316914 0.0021841974 0.0085436238 -20.711393 0 631968 -20.711393 -20.711393 -0.00087677605 -0.001093507 0.0065815349 -0.008118356 -20.711393 0 Loop time of 0.719227 on 1 procs for 369 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7107968181 -20.7113932067 -20.7113932067 Force two-norm initial, final = 0.1473 1.41425e-05 Force max component initial, final = 0.133496 1.0333e-05 Final line search alpha, max atom move = 1 1.0333e-05 Iterations, force evaluations = 369 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58052 | 0.58052 | 0.58052 | 0.0 | 80.71 Neigh | 0.038545 | 0.038545 | 0.038545 | 0.0 | 5.36 Comm | 0.02316 | 0.02316 | 0.02316 | 0.0 | 3.22 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.06 Other | | 0.07647 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54292 ave 54292 max 54292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54292 Ave neighs/atom = 468.034 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 : 631968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631968 -20.702191 -20.702191 36.020921 -21.79545 26.337468 103.52075 -20.702191 0 632000 -20.702729 -20.702729 6.6964906 7.5312869 3.6497985 8.9083864 -20.702729 0 632100 -20.702771 -20.702771 0.98705803 0.9278313 2.1449495 -0.11160676 -20.702771 0 632200 -20.702772 -20.702772 -0.32149326 -0.69148503 0.091203733 -0.36419849 -20.702772 0 632300 -20.702772 -20.702772 0.0067400584 -0.12834381 0.080528484 0.068035503 -20.702772 0 632400 -20.702773 -20.702773 -0.013326214 -0.02189573 -0.032921505 0.014838594 -20.702773 0 632500 -20.702773 -20.702773 -8.1049446e-05 -7.4313235e-05 -0.00011932717 -4.9507928e-05 -20.702773 0 632600 -20.702773 -20.702773 -1.9950035e-05 -3.4979525e-05 -5.9121653e-06 -1.8958416e-05 -20.702773 0 632674 -20.702773 -20.702773 1.6032725e-09 -2.8617196e-08 4.2039062e-08 -8.6120479e-09 -20.702773 0 Loop time of 1.44897 on 1 procs for 706 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7021905362 -20.7027725031 -20.7027725031 Force two-norm initial, final = 0.143797 3.94535e-10 Force max component initial, final = 0.131807 8.57691e-11 Final line search alpha, max atom move = 0.5 4.28845e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2305 | 1.2305 | 1.2305 | 0.0 | 84.92 Neigh | 0.057335 | 0.057335 | 0.057335 | 0.0 | 3.96 Comm | 0.040934 | 0.040934 | 0.040934 | 0.0 | 2.83 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.06 Other | | 0.1192 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54276 ave 54276 max 54276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54276 Ave neighs/atom = 467.897 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 : 632674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632674 -20.694588 -20.694588 32.443441 -17.87217 21.757014 93.445478 -20.694588 0 632700 -20.695017 -20.695017 1.3222733 -4.5866456 5.0319361 3.5215294 -20.695017 0 632800 -20.695057 -20.695057 0.09054197 0.31104988 0.71484131 -0.75426528 -20.695057 0 632900 -20.695057 -20.695057 -0.052945046 -0.041621962 -0.205843 0.088629828 -20.695057 0 633000 -20.695058 -20.695058 -0.032591124 -0.086992093 -0.23190654 0.22112526 -20.695058 0 633100 -20.695058 -20.695058 0.02136219 0.04726058 0.19302447 -0.17619848 -20.695058 0 633200 -20.695058 -20.695058 -0.022141483 -0.0035400195 -0.010803556 -0.052080874 -20.695058 0 633300 -20.695058 -20.695058 -0.0010464702 -0.0015989353 -0.00089258425 -0.0006478909 -20.695058 0 633337 -20.695058 -20.695058 -0.0014430227 -0.0019274784 -0.0026739253 0.00027233571 -20.695058 0 Loop time of 1.07171 on 1 procs for 663 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 = -20.6945875273 -20.6950579297 -20.6950579297 Force two-norm initial, final = 0.128755 4.23617e-06 Force max component initial, final = 0.119015 3.40636e-06 Final line search alpha, max atom move = 1 3.40636e-06 Iterations, force evaluations = 663 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88268 | 0.88268 | 0.88268 | 0.0 | 82.36 Neigh | 0.034876 | 0.034876 | 0.034876 | 0.0 | 3.25 Comm | 0.039468 | 0.039468 | 0.039468 | 0.0 | 3.68 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.08 Other | | 0.1137 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54259 ave 54259 max 54259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54259 Ave neighs/atom = 467.75 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 : 633337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633337 -20.688386 -20.688386 26.898948 -13.860217 17.135009 77.422051 -20.688386 0 633400 -20.688702 -20.688702 -0.20790959 -0.25378642 -0.45598692 0.086044565 -20.688702 0 633500 -20.688709 -20.688709 0.36172542 0.21839309 0.36621953 0.50056363 -20.688709 0 633600 -20.688709 -20.688709 0.0089799982 0.016956808 -0.0050834159 0.015066603 -20.688709 0 633700 -20.688709 -20.688709 -0.0061353731 -0.0092741459 -0.0032100881 -0.0059218852 -20.688709 0 633760 -20.688709 -20.688709 -0.00049823652 -0.00093613737 -0.0011020517 0.0005434795 -20.688709 0 Loop time of 0.792384 on 1 procs for 423 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6883864176 -20.6887087847 -20.6887087847 Force two-norm initial, final = 0.106191 2.29126e-06 Force max component initial, final = 0.098634 1.40427e-06 Final line search alpha, max atom move = 1 1.40427e-06 Iterations, force evaluations = 423 845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62957 | 0.62957 | 0.62957 | 0.0 | 79.45 Neigh | 0.025967 | 0.025967 | 0.025967 | 0.0 | 3.28 Comm | 0.046559 | 0.046559 | 0.046559 | 0.0 | 5.88 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.07 Other | | 0.08964 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54258 ave 54258 max 54258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54258 Ave neighs/atom = 467.741 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633760 -20.683774 -20.683774 20.234282 -10.099913 12.635797 58.166962 -20.683774 0 633800 -20.683946 -20.683946 -0.010390546 -1.7639262 1.6459973 0.086757299 -20.683946 0 633900 -20.683954 -20.683954 -0.3589922 -1.8148387 1.3820152 -0.64415306 -20.683954 0 634000 -20.683956 -20.683956 -0.77549014 -0.87623983 -0.22761234 -1.2226183 -20.683956 0 634100 -20.683957 -20.683957 0.27689072 0.77036074 0.095853643 -0.03554221 -20.683957 0 634200 -20.683957 -20.683957 0.0022045876 0.00023247004 0.0013358536 0.0050454392 -20.683957 0 634299 -20.683957 -20.683957 8.0295778e-06 0.00013688679 -7.5466525e-05 -3.7331527e-05 -20.683957 0 Loop time of 1.55411 on 1 procs for 539 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6837741443 -20.6839573766 -20.6839573766 Force two-norm initial, final = 0.0796311 4.72393e-07 Force max component initial, final = 0.0741208 1.74469e-07 Final line search alpha, max atom move = 1 1.74469e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3487 | 1.3487 | 1.3487 | 0.0 | 86.78 Neigh | 0.014635 | 0.014635 | 0.014635 | 0.0 | 0.94 Comm | 0.045765 | 0.045765 | 0.045765 | 0.0 | 2.94 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.04 Other | | 0.1442 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54258 ave 54258 max 54258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54258 Ave neighs/atom = 467.741 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634299 -20.680845 -20.680845 12.842219 -6.3345521 7.8499577 37.011252 -20.680845 0 634300 -20.680848 -20.680848 -8.303969 -11.365465 -7.6063131 -5.9401285 -20.680848 0 634400 -20.68092 -20.68092 0.17933647 -0.77729705 1.2394544 0.07585201 -20.68092 0 634500 -20.680921 -20.680921 -0.29038095 -0.39531584 -0.86734047 0.39151346 -20.680921 0 634600 -20.680921 -20.680921 -0.078418355 -0.15944104 -0.0816866 0.0058725706 -20.680921 0 634700 -20.680921 -20.680921 -0.0010436439 0.0039097026 0.015509546 -0.022550181 -20.680921 0 634800 -20.680921 -20.680921 -0.013631977 0.00053003747 -0.043397237 0.0019712697 -20.680921 0 634900 -20.680921 -20.680921 0.0033684135 -0.002651189 0.0026742666 0.010082163 -20.680921 0 635000 -20.680921 -20.680921 -0.00013119421 0.00099245296 0.0059862184 -0.007372254 -20.680921 0 635100 -20.680921 -20.680921 -0.00072825497 -0.0007975349 0.00014692978 -0.0015341598 -20.680921 0 635200 -20.680921 -20.680921 -1.6285571e-05 3.8751164e-05 -3.9398831e-05 -4.8209045e-05 -20.680921 0 635300 -20.680921 -20.680921 -2.4247907e-06 -3.715272e-06 1.221744e-06 -4.7808439e-06 -20.680921 0 635356 -20.680921 -20.680921 -3.1466554e-09 -3.6617649e-08 2.4692935e-09 2.4708389e-08 -20.680921 0 Loop time of 1.97648 on 1 procs for 1057 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6808445435 -20.6809210191 -20.6809210191 Force two-norm initial, final = 0.0506304 8.79895e-10 Force max component initial, final = 0.047171 1.79567e-10 Final line search alpha, max atom move = 0.5 8.97835e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.672 | 1.672 | 1.672 | 0.0 | 84.59 Neigh | 0.021615 | 0.021615 | 0.021615 | 0.0 | 1.09 Comm | 0.09948 | 0.09948 | 0.09948 | 0.0 | 5.03 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.02 Modify | 0.0012903 | 0.0012903 | 0.0012903 | 0.0 | 0.07 Other | | 0.1818 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54243 ave 54243 max 54243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54243 Ave neighs/atom = 467.612 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 : 635356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635356 -20.679626 -20.679626 5.2854931 -2.8289432 3.1570241 15.528398 -20.679626 0 635400 -20.679641 -20.679641 0.10416413 -0.36802659 0.52710277 0.15341621 -20.679641 0 635500 -20.679641 -20.679641 0.069637063 0.079034286 0.12739731 0.0024795981 -20.679641 0 635600 -20.679641 -20.679641 -0.001724383 -0.00053950683 -0.0083658603 0.0037322181 -20.679641 0 635700 -20.679641 -20.679641 -0.0014819494 0.00091810128 -0.0042964261 -0.0010675233 -20.679641 0 635774 -20.679641 -20.679641 -0.00016739818 -0.0003914535 -0.00025413031 0.00014338927 -20.679641 0 Loop time of 0.864686 on 1 procs for 418 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6796260097 -20.6796413645 -20.6796413645 Force two-norm initial, final = 0.0213363 8.48128e-07 Force max component initial, final = 0.0197933 4.98996e-07 Final line search alpha, max atom move = 1 4.98996e-07 Iterations, force evaluations = 418 835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75213 | 0.75213 | 0.75213 | 0.0 | 86.98 Neigh | 0.016906 | 0.016906 | 0.016906 | 0.0 | 1.96 Comm | 0.023354 | 0.023354 | 0.023354 | 0.0 | 2.70 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.06 Other | | 0.07167 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54272 ave 54272 max 54272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54272 Ave neighs/atom = 467.862 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 : 635774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635774 -20.680125 -20.680125 -2.0472879 0.73948111 -1.1191319 -5.7622127 -20.680125 0 635800 -20.680128 -20.680128 -0.056322933 -0.012480734 -0.35376915 0.19728109 -20.680128 0 635900 -20.680128 -20.680128 0.29249183 0.58597249 0.1848823 0.10662071 -20.680128 0 636000 -20.680128 -20.680128 0.035625942 -0.15309348 0.22979406 0.030177245 -20.680128 0 636100 -20.680128 -20.680128 -0.017865289 0.010477142 -0.039100913 -0.024972096 -20.680128 0 636200 -20.680128 -20.680128 -0.009546146 -0.019320537 -0.0080041207 -0.0013137804 -20.680128 0 636260 -20.680128 -20.680128 -0.0012142798 0.00017552543 -0.0035607668 -0.00025759811 -20.680128 0 Loop time of 1.42688 on 1 procs for 486 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6801247088 -20.6801284812 -20.6801284812 Force two-norm initial, final = 0.00805286 4.93179e-06 Force max component initial, final = 0.00734518 4.53888e-06 Final line search alpha, max atom move = 1 4.53888e-06 Iterations, force evaluations = 486 971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2541 | 1.2541 | 1.2541 | 0.0 | 87.89 Neigh | 0.00246 | 0.00246 | 0.00246 | 0.0 | 0.17 Comm | 0.075387 | 0.075387 | 0.075387 | 0.0 | 5.28 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.04 Other | | 0.09425 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54258 ave 54258 max 54258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54258 Ave neighs/atom = 467.741 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 : 636260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636260 -20.682338 -20.682338 -8.7109411 4.8106862 -4.9882082 -25.955301 -20.682338 0 636300 -20.682377 -20.682377 -0.22603728 -1.1472004 1.0315982 -0.56250964 -20.682377 0 636400 -20.682379 -20.682379 -0.12252364 0.14265399 -0.16852026 -0.34170466 -20.682379 0 636500 -20.682379 -20.682379 -0.085769445 -0.1770488 -0.15685425 0.076594713 -20.682379 0 636600 -20.682379 -20.682379 -0.0053965141 -0.020557981 0.022921595 -0.018553157 -20.682379 0 636700 -20.682379 -20.682379 -0.0022843156 -3.7229015e-05 -0.0028235691 -0.0039921489 -20.682379 0 636739 -20.682379 -20.682379 0.00016123785 0.0001791186 0.0001273076 0.00017728735 -20.682379 0 Loop time of 0.815753 on 1 procs for 479 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6823384384 -20.6823786818 -20.6823786818 Force two-norm initial, final = 0.0354789 7.18343e-07 Force max component initial, final = 0.033085 2.28298e-07 Final line search alpha, max atom move = 1 2.28298e-07 Iterations, force evaluations = 479 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68672 | 0.68672 | 0.68672 | 0.0 | 84.18 Neigh | 0.01001 | 0.01001 | 0.01001 | 0.0 | 1.23 Comm | 0.024487 | 0.024487 | 0.024487 | 0.0 | 3.00 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.07 Other | | 0.09388 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54251 ave 54251 max 54251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54251 Ave neighs/atom = 467.681 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 : 636739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636739 -20.68625 -20.68625 -15.105696 8.6853654 -8.9719699 -45.030484 -20.68625 0 636800 -20.686369 -20.686369 0.41958879 0.59057705 0.24716406 0.42102527 -20.686369 0 636900 -20.686371 -20.686371 -0.35451918 -0.25766784 -0.35546751 -0.45042217 -20.686371 0 637000 -20.686371 -20.686371 0.049843666 0.05357862 0.056838496 0.03911388 -20.686371 0 637100 -20.686371 -20.686371 0.0023974946 0.0068805391 0.0072639188 -0.006951974 -20.686371 0 637200 -20.686371 -20.686371 0.00012181955 0.00013513668 0.00014877814 8.1543822e-05 -20.686371 0 637281 -20.686371 -20.686371 -6.0879488e-06 -9.7394367e-06 -1.4708701e-05 6.1842908e-06 -20.686371 0 Loop time of 1.50093 on 1 procs for 542 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6862497671 -20.6863714106 -20.6863714106 Force two-norm initial, final = 0.0616729 2.58063e-08 Force max component initial, final = 0.0573952 1.8745e-08 Final line search alpha, max atom move = 1 1.8745e-08 Iterations, force evaluations = 542 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2148 | 1.2148 | 1.2148 | 0.0 | 80.94 Neigh | 0.0071993 | 0.0071993 | 0.0071993 | 0.0 | 0.48 Comm | 0.059899 | 0.059899 | 0.059899 | 0.0 | 3.99 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.05 Other | | 0.2182 | | | 14.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54267 ave 54267 max 54267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54267 Ave neighs/atom = 467.819 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 : 637281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637281 -20.69179 -20.69179 -21.552836 11.385196 -13.385728 -62.657976 -20.69179 0 637300 -20.692 -20.692 -1.6982452 -0.82580492 -2.1899064 -2.0790242 -20.692 0 637400 -20.692029 -20.692029 0.010271167 0.026417146 0.024860037 -0.020463682 -20.692029 0 637500 -20.692029 -20.692029 -0.0077836954 0.046140273 -0.049612482 -0.019878877 -20.692029 0 637600 -20.692029 -20.692029 0.011842961 0.045928236 0.014101538 -0.024500892 -20.692029 0 637700 -20.692029 -20.692029 0.0004564158 0.00047281236 -0.00028013867 0.0011765737 -20.692029 0 637800 -20.692029 -20.692029 -5.9569645e-06 1.5745453e-05 -2.0854496e-05 -1.2761851e-05 -20.692029 0 637900 -20.692029 -20.692029 1.1677716e-06 1.4149518e-06 4.7784658e-07 1.6105164e-06 -20.692029 0 638000 -20.692029 -20.692029 -2.7823647e-09 -2.6238963e-09 -5.1421519e-09 -5.8104588e-10 -20.692029 0 638026 -20.692029 -20.692029 -1.5766826e-09 -1.6683569e-09 -1.5762533e-09 -1.4854376e-09 -20.692029 0 Loop time of 1.7168 on 1 procs for 745 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6917903313 -20.6920293064 -20.6920293064 Force two-norm initial, final = 0.0858764 4.15254e-12 Force max component initial, final = 0.0798511 2.12561e-12 Final line search alpha, max atom move = 1 2.12561e-12 Iterations, force evaluations = 745 1489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4113 | 1.4113 | 1.4113 | 0.0 | 82.21 Neigh | 0.055914 | 0.055914 | 0.055914 | 0.0 | 3.26 Comm | 0.051305 | 0.051305 | 0.051305 | 0.0 | 2.99 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.05 Other | | 0.1972 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54274 ave 54274 max 54274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54274 Ave neighs/atom = 467.879 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638026 -20.698801 -20.698801 -27.313438 14.230802 -17.853462 -78.317654 -20.698801 0 638100 -20.699166 -20.699166 -0.75144377 2.7032809 -1.9069239 -3.0506884 -20.699166 0 638200 -20.699175 -20.699175 -1.0540914 -0.79319574 -2.3284502 -0.04062821 -20.699175 0 638300 -20.699176 -20.699176 -0.52774858 -0.11207841 -0.49833338 -0.97283395 -20.699176 0 638400 -20.699177 -20.699177 -0.43771095 -0.21829327 -0.076731252 -1.0181083 -20.699177 0 638500 -20.699177 -20.699177 -0.014438276 -0.014804422 -0.0416892 0.013178794 -20.699177 0 638600 -20.699177 -20.699177 -0.0020891678 -0.002122015 -0.0037358623 -0.00040962598 -20.699177 0 638700 -20.699177 -20.699177 -2.4148022e-06 6.5629455e-06 -8.7985799e-06 -5.0087723e-06 -20.699177 0 638800 -20.699177 -20.699177 2.2649529e-06 2.3186804e-06 2.2230603e-06 2.253118e-06 -20.699177 0 638900 -20.699177 -20.699177 1.3960487e-07 7.9733644e-08 2.5592195e-07 8.315902e-08 -20.699177 0 638942 -20.699177 -20.699177 -3.3844331e-09 -6.7451719e-08 5.6424107e-08 8.7431314e-10 -20.699177 0 Loop time of 1.75764 on 1 procs for 916 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6988011401 -20.6991766652 -20.6991766652 Force two-norm initial, final = 0.107596 1.19103e-10 Force max component initial, final = 0.0997871 8.59142e-11 Final line search alpha, max atom move = 1 8.59142e-11 Iterations, force evaluations = 916 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4503 | 1.4503 | 1.4503 | 0.0 | 82.51 Neigh | 0.048319 | 0.048319 | 0.048319 | 0.0 | 2.75 Comm | 0.084037 | 0.084037 | 0.084037 | 0.0 | 4.78 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.06 Other | | 0.1738 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54259 ave 54259 max 54259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54259 Ave neighs/atom = 467.75 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 : 638942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638942 -20.706985 -20.706985 -31.387992 17.483341 -21.472926 -90.174393 -20.706985 0 639000 -20.707474 -20.707474 0.62389037 1.1806351 0.57115226 0.11988376 -20.707474 0 639100 -20.707484 -20.707484 0.1304618 0.088807123 0.14309221 0.15948607 -20.707484 0 639200 -20.707484 -20.707484 -0.0011451163 -0.0023834693 -0.00023088038 -0.00082099928 -20.707484 0 639300 -20.707484 -20.707484 -0.0028978192 -0.004071353 -0.0020647319 -0.0025573728 -20.707484 0 639400 -20.707484 -20.707484 0.00012164346 6.3168008e-05 0.00017058016 0.00013118221 -20.707484 0 639500 -20.707484 -20.707484 -5.6963991e-08 -1.7796093e-07 5.4625613e-07 -5.3918718e-07 -20.707484 0 639600 -20.707484 -20.707484 -2.7612963e-09 -3.4558628e-09 6.056104e-10 -5.4336364e-09 -20.707484 0 639620 -20.707484 -20.707484 -4.3132439e-10 -1.0749207e-09 1.1734934e-09 -1.3925459e-09 -20.707484 0 Loop time of 1.48925 on 1 procs for 678 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7069849332 -20.7074844884 -20.7074844884 Force two-norm initial, final = 0.124324 5.35482e-12 Force max component initial, final = 0.114864 1.77391e-12 Final line search alpha, max atom move = 1 1.77391e-12 Iterations, force evaluations = 678 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2316 | 1.2316 | 1.2316 | 0.0 | 82.70 Neigh | 0.037557 | 0.037557 | 0.037557 | 0.0 | 2.52 Comm | 0.064387 | 0.064387 | 0.064387 | 0.0 | 4.32 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.06 Other | | 0.1546 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54289 ave 54289 max 54289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54289 Ave neighs/atom = 468.009 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 : 639620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639620 -20.71576 -20.71576 -32.772529 20.764453 -25.012952 -94.069086 -20.71576 0 639700 -20.716313 -20.716313 0.36678867 1.5010245 -2.3766368 1.9759783 -20.716313 0 639800 -20.71632 -20.71632 -0.10785407 -0.0067880979 -0.14090993 -0.17586419 -20.71632 0 639900 -20.71632 -20.71632 -0.047627413 -0.049929703 -0.077032769 -0.015919767 -20.71632 0 640000 -20.71632 -20.71632 0.014543849 0.024088604 0.012863321 0.0066796224 -20.71632 0 640077 -20.71632 -20.71632 -0.0037087483 -0.010081292 -0.0036572511 0.0026122985 -20.71632 0 Loop time of 0.816803 on 1 procs for 457 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7157604735 -20.7163202042 -20.7163202042 Force two-norm initial, final = 0.131146 1.80873e-05 Force max component initial, final = 0.11979 1.28321e-05 Final line search alpha, max atom move = 1 1.28321e-05 Iterations, force evaluations = 457 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69171 | 0.69171 | 0.69171 | 0.0 | 84.69 Neigh | 0.022465 | 0.022465 | 0.022465 | 0.0 | 2.75 Comm | 0.026833 | 0.026833 | 0.026833 | 0.0 | 3.29 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.07 Other | | 0.07507 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54313 ave 54313 max 54313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54313 Ave neighs/atom = 468.216 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 : 640077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640077 -20.724138 -20.724138 -30.258125 24.229093 -27.382607 -87.620861 -20.724138 0 640100 -20.724575 -20.724575 0.61039732 2.2566881 -0.68409684 0.25860068 -20.724575 0 640200 -20.72463 -20.72463 -0.26714439 -0.30907122 -0.096355301 -0.39600665 -20.72463 0 640300 -20.724631 -20.724631 0.027565752 -0.031117655 -0.088877565 0.20269248 -20.724631 0 640400 -20.724631 -20.724631 -0.0023828915 0.0088151148 -0.0040945246 -0.011869265 -20.724631 0 640472 -20.724631 -20.724631 -1.9048981e-05 -0.00029454879 0.00032838936 -9.0987519e-05 -20.724631 0 Loop time of 0.758096 on 1 procs for 395 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7241376609 -20.7246312484 -20.7246312484 Force two-norm initial, final = 0.124973 9.51008e-07 Force max component initial, final = 0.111545 4.17989e-07 Final line search alpha, max atom move = 0.5 2.08994e-07 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57828 | 0.57828 | 0.57828 | 0.0 | 76.28 Neigh | 0.058249 | 0.058249 | 0.058249 | 0.0 | 7.68 Comm | 0.04067 | 0.04067 | 0.04067 | 0.0 | 5.36 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.06 Other | | 0.0803 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54377 ave 54377 max 54377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54377 Ave neighs/atom = 468.767 Neighbor list builds = 29 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 : 640472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640472 -20.730582 -20.730582 -22.915404 26.216896 -28.595453 -66.367655 -20.730582 0 640500 -20.730847 -20.730847 -6.2508788 2.866689 -2.6750748 -18.944251 -20.730847 0 640600 -20.730874 -20.730874 0.12110353 0.22097431 0.29775949 -0.15542322 -20.730874 0 640700 -20.730874 -20.730874 0.040785775 0.09428749 0.055172823 -0.027102988 -20.730874 0 640800 -20.730874 -20.730874 0.034699666 -0.025541493 0.093395452 0.036245038 -20.730874 0 640900 -20.730874 -20.730874 0.0003351219 -0.0035753728 0.0095265801 -0.0049458417 -20.730874 0 641000 -20.730874 -20.730874 0.003557403 0.0024604405 -0.00078550517 0.0089972737 -20.730874 0 641100 -20.730874 -20.730874 0.0014117332 0.0024742891 0.00083266086 0.00092824953 -20.730874 0 641195 -20.730874 -20.730874 -6.7127031e-06 -5.5570624e-05 -1.0965004e-06 3.6529015e-05 -20.730874 0 Loop time of 1.48306 on 1 procs for 723 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7305820354 -20.7308738496 -20.7308738496 Force two-norm initial, final = 0.100845 3.69264e-07 Force max component initial, final = 0.084466 7.21363e-08 Final line search alpha, max atom move = 0.5 3.60681e-08 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2281 | 1.2281 | 1.2281 | 0.0 | 82.81 Neigh | 0.019818 | 0.019818 | 0.019818 | 0.0 | 1.34 Comm | 0.058586 | 0.058586 | 0.058586 | 0.0 | 3.95 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.06 Other | | 0.1753 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54357 ave 54357 max 54357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54357 Ave neighs/atom = 468.595 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 : 641195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641195 -20.733197 -20.733197 -8.292991 28.166616 -27.198557 -25.847031 -20.733197 0 641200 -20.733233 -20.733233 -12.365362 7.9913838 -36.139634 -8.9478346 -20.733233 0 641300 -20.733258 -20.733258 -0.033753828 0.14462195 -0.1696335 -0.076249938 -20.733258 0 641400 -20.733259 -20.733259 0.058205607 0.044906293 0.063817077 0.065893452 -20.733259 0 641500 -20.733259 -20.733259 -0.0023478042 -0.00057921005 0.0053988963 -0.011863099 -20.733259 0 641600 -20.733259 -20.733259 0.0016883459 0.0017059179 0.0015787369 0.001780383 -20.733259 0 641700 -20.733259 -20.733259 0.000149147 0.00085784117 0.0010877521 -0.0014981523 -20.733259 0 641778 -20.733259 -20.733259 0.00041653968 0.00085099502 0.00071043716 -0.00031181316 -20.733259 0 Loop time of 1.20251 on 1 procs for 583 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7331970124 -20.7332588557 -20.7332588557 Force two-norm initial, final = 0.0607008 1.51157e-06 Force max component initial, final = 0.0358404 1.08256e-06 Final line search alpha, max atom move = 1 1.08256e-06 Iterations, force evaluations = 583 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98997 | 0.98997 | 0.98997 | 0.0 | 82.33 Neigh | 0.027578 | 0.027578 | 0.027578 | 0.0 | 2.29 Comm | 0.03508 | 0.03508 | 0.03508 | 0.0 | 2.92 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.06 Other | | 0.149 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54473 ave 54473 max 54473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54473 Ave neighs/atom = 469.595 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 : 641778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641778 -20.730352 -20.730352 11.591115 27.565411 -23.188393 30.396326 -20.730352 0 641800 -20.730418 -20.730418 1.3029512 0.4585926 3.6376351 -0.18737398 -20.730418 0 641900 -20.730428 -20.730428 0.31007963 0.30159724 0.34473393 0.28390773 -20.730428 0 642000 -20.730428 -20.730428 -0.01484786 -0.019653866 0.0075953172 -0.032485032 -20.730428 0 642100 -20.730428 -20.730428 0.0051367324 0.0063067021 0.0036150794 0.0054884156 -20.730428 0 642139 -20.730428 -20.730428 2.174684e-05 2.71473e-05 -8.6075931e-07 3.8953978e-05 -20.730428 0 Loop time of 0.660523 on 1 procs for 361 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7303515177 -20.7304280544 -20.7304280544 Force two-norm initial, final = 0.0613556 8.12033e-07 Force max component initial, final = 0.0386749 1.64721e-07 Final line search alpha, max atom move = 0.5 8.23605e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55093 | 0.55093 | 0.55093 | 0.0 | 83.41 Neigh | 0.0022321 | 0.0022321 | 0.0022321 | 0.0 | 0.34 Comm | 0.020348 | 0.020348 | 0.020348 | 0.0 | 3.08 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.06 Other | | 0.08646 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54488 ave 54488 max 54488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54488 Ave neighs/atom = 469.724 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 : 642139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642139 -20.721743 -20.721743 33.945229 24.382723 -16.912422 94.365387 -20.721743 0 642200 -20.722238 -20.722238 -0.91002627 -1.1471905 -2.477944 0.89505568 -20.722238 0 642300 -20.722257 -20.722257 0.38598144 0.070016872 0.14786512 0.94006233 -20.722257 0 642400 -20.722257 -20.722257 0.0059880151 0.057301376 -0.069098257 0.029760926 -20.722257 0 642500 -20.722257 -20.722257 0.0033488862 0.0024485087 0.0044306256 0.0031675242 -20.722257 0 642600 -20.722257 -20.722257 0.00085772849 -0.0002223433 0.0013464649 0.0014490639 -20.722257 0 642700 -20.722257 -20.722257 -0.00022065898 -0.00058186973 0.0012073136 -0.0012874208 -20.722257 0 642766 -20.722257 -20.722257 -7.9030819e-05 -7.1172976e-06 -0.00054042752 0.00031045236 -20.722257 0 Loop time of 1.89534 on 1 procs for 627 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7217428176 -20.7222569351 -20.7222569351 Force two-norm initial, final = 0.130695 8.16691e-07 Force max component initial, final = 0.120077 6.87922e-07 Final line search alpha, max atom move = 1 6.87922e-07 Iterations, force evaluations = 627 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6043 | 1.6043 | 1.6043 | 0.0 | 84.65 Neigh | 0.035453 | 0.035453 | 0.035453 | 0.0 | 1.87 Comm | 0.096714 | 0.096714 | 0.096714 | 0.0 | 5.10 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.04 Other | | 0.1579 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54468 ave 54468 max 54468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54468 Ave neighs/atom = 469.552 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 : 642766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642766 -20.708786 -20.708786 52.537762 18.176755 -10.345932 149.78246 -20.708786 0 642800 -20.709897 -20.709897 25.655219 32.835043 37.211755 6.9188588 -20.709897 0 642900 -20.709976 -20.709976 0.13883713 -0.10978718 0.35658239 0.16971617 -20.709976 0 643000 -20.709976 -20.709976 0.24591431 0.26742434 0.27232446 0.19799414 -20.709976 0 643100 -20.709976 -20.709976 -0.00046520454 -0.00081721556 0.00016950977 -0.00074790782 -20.709976 0 643200 -20.709976 -20.709976 -0.0011403556 0.0011733792 -0.0018032723 -0.0027911738 -20.709976 0 643300 -20.709976 -20.709976 -0.00023484395 -0.0015175283 -0.00039897287 0.0012119693 -20.709976 0 643400 -20.709976 -20.709976 0.00071905724 0.00095520681 0.00096458685 0.00023737805 -20.709976 0 643472 -20.709976 -20.709976 -1.3148496e-06 -2.3725335e-06 9.4391617e-07 -2.5159315e-06 -20.709976 0 Loop time of 1.52795 on 1 procs for 706 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.708786204 -20.7099763716 -20.7099763716 Force two-norm initial, final = 0.200086 2.92976e-07 Force max component initial, final = 0.190644 6.05432e-08 Final line search alpha, max atom move = 0.5 3.02716e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2268 | 1.2268 | 1.2268 | 0.0 | 80.29 Neigh | 0.074661 | 0.074661 | 0.074661 | 0.0 | 4.89 Comm | 0.048103 | 0.048103 | 0.048103 | 0.0 | 3.15 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.06 Other | | 0.1772 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54473 ave 54473 max 54473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54473 Ave neighs/atom = 469.595 Neighbor list builds = 37 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 : 643472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643472 -20.693734 -20.693734 62.866391 9.4832324 -4.9917038 184.10764 -20.693734 0 643500 -20.695317 -20.695317 2.3028279 2.6794534 1.8801413 2.3488891 -20.695317 0 643600 -20.695455 -20.695455 4.0215992 3.5760852 1.7631875 6.7255248 -20.695455 0 643700 -20.695459 -20.695459 -0.19279105 -0.25913287 -0.10364547 -0.21559482 -20.695459 0 643800 -20.695459 -20.695459 0.13962201 0.2574232 0.28800647 -0.12656365 -20.695459 0 643900 -20.695459 -20.695459 -0.00061347941 -0.012427861 0.0029610165 0.0076264059 -20.695459 0 643986 -20.695459 -20.695459 -4.1770936e-05 -4.9211362e-05 -2.7089835e-05 -4.9011612e-05 -20.695459 0 Loop time of 1.70988 on 1 procs for 514 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6937336689 -20.6954591826 -20.6954591826 Force two-norm initial, final = 0.244053 1.08298e-07 Force max component initial, final = 0.23443 6.2701e-08 Final line search alpha, max atom move = 1 6.2701e-08 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3559 | 1.3559 | 1.3559 | 0.0 | 79.30 Neigh | 0.10387 | 0.10387 | 0.10387 | 0.0 | 6.07 Comm | 0.072811 | 0.072811 | 0.072811 | 0.0 | 4.26 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.04 Other | | 0.1765 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54477 ave 54477 max 54477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54477 Ave neighs/atom = 469.629 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 : 643986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643986 -20.678481 -20.678481 66.582801 2.6018117 -1.1355438 198.28213 -20.678481 0 644000 -20.680188 -20.680188 -6.8773435 -22.939639 -21.554394 23.862003 -20.680188 0 644100 -20.680405 -20.680405 -0.15632314 -0.20425128 -0.23378945 -0.030928709 -20.680405 0 644200 -20.680407 -20.680407 -0.21265004 -0.16161866 0.063993945 -0.54032541 -20.680407 0 644300 -20.680408 -20.680408 -0.022548145 -0.024475796 -0.04294677 -0.00022186875 -20.680408 0 644400 -20.680408 -20.680408 0.0029534053 0.002578286 -0.01338297 0.0196649 -20.680408 0 644500 -20.680408 -20.680408 -0.00021236382 -0.00039213063 -0.0011709384 0.00092597762 -20.680408 0 644600 -20.680408 -20.680408 -5.8734255e-05 -0.00011711655 -2.8349962e-05 -3.073625e-05 -20.680408 0 644636 -20.680408 -20.680408 7.8038812e-05 3.0372363e-05 9.7107201e-05 0.00010663687 -20.680408 0 Loop time of 1.86447 on 1 procs for 650 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.678480644 -20.6804075676 -20.6804075676 Force two-norm initial, final = 0.262268 2.00563e-07 Force max component initial, final = 0.252607 1.35843e-07 Final line search alpha, max atom move = 1 1.35843e-07 Iterations, force evaluations = 650 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4569 | 1.4569 | 1.4569 | 0.0 | 78.14 Neigh | 0.079568 | 0.079568 | 0.079568 | 0.0 | 4.27 Comm | 0.08666 | 0.08666 | 0.08666 | 0.0 | 4.65 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.017498 | 0.017498 | 0.017498 | 0.0 | 0.94 Other | | 0.2236 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54443 ave 54443 max 54443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54443 Ave neighs/atom = 469.336 Neighbor list builds = 39 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 : 644636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644636 -20.664152 -20.664152 64.686243 -2.9347717 1.5064388 195.48706 -20.664152 0 644700 -20.665956 -20.665956 1.1178529 0.0047842271 3.9342634 -0.58548905 -20.665956 0 644800 -20.665989 -20.665989 0.01052687 -0.22669986 0.064228207 0.19405227 -20.665989 0 644900 -20.66599 -20.66599 -0.010830386 -0.058615296 0.0084296685 0.017694469 -20.66599 0 645000 -20.66599 -20.66599 0.0052483747 0.006462268 -0.0006665873 0.0099494433 -20.66599 0 645100 -20.66599 -20.66599 0.00017115653 7.6246135e-05 0.00026695548 0.00017026796 -20.66599 0 645200 -20.66599 -20.66599 3.0205853e-05 5.983839e-05 -6.5063973e-05 9.5843143e-05 -20.66599 0 645300 -20.66599 -20.66599 -4.7567372e-06 -2.4695455e-06 -8.7825475e-06 -3.0181185e-06 -20.66599 0 645350 -20.66599 -20.66599 1.0215911e-06 1.4183765e-06 1.4708725e-06 1.755242e-07 -20.66599 0 Loop time of 1.90426 on 1 procs for 714 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6641521289 -20.6659899306 -20.6659899306 Force two-norm initial, final = 0.258433 2.95284e-09 Force max component initial, final = 0.249184 1.87582e-09 Final line search alpha, max atom move = 1 1.87582e-09 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5182 | 1.5182 | 1.5182 | 0.0 | 79.73 Neigh | 0.063564 | 0.063564 | 0.063564 | 0.0 | 3.34 Comm | 0.095377 | 0.095377 | 0.095377 | 0.0 | 5.01 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.05 Other | | 0.2259 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54435 ave 54435 max 54435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54435 Ave neighs/atom = 469.267 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 : 645350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645350 -20.651295 -20.651295 59.737617 -5.9087289 2.397001 182.72458 -20.651295 0 645400 -20.65283 -20.65283 -7.246397 6.6948102 6.6496668 -35.083668 -20.65283 0 645500 -20.652875 -20.652875 0.31143782 0.73098872 0.62111144 -0.41778672 -20.652875 0 645600 -20.652876 -20.652876 -0.018551644 -0.49089304 -0.086888469 0.52212658 -20.652876 0 645700 -20.652876 -20.652876 -0.038140125 -0.070057363 0.017667854 -0.062030867 -20.652876 0 645800 -20.652876 -20.652876 0.0046461758 0.0020108905 -3.35506e-06 0.011930992 -20.652876 0 645815 -20.652876 -20.652876 0.0023312381 0.0017157901 0.00119033 0.0040875942 -20.652876 0 Loop time of 1.25394 on 1 procs for 465 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6512948757 -20.6528763422 -20.6528763422 Force two-norm initial, final = 0.241471 6.64182e-06 Force max component initial, final = 0.233045 5.21312e-06 Final line search alpha, max atom move = 1 5.21312e-06 Iterations, force evaluations = 465 929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99834 | 0.99834 | 0.99834 | 0.0 | 79.62 Neigh | 0.10347 | 0.10347 | 0.10347 | 0.0 | 8.25 Comm | 0.032189 | 0.032189 | 0.032189 | 0.0 | 2.57 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.05 Other | | 0.1192 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54376 ave 54376 max 54376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54376 Ave neighs/atom = 468.759 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 : 645815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645815 -20.649648 -20.649648 13.321281 3.2409272 -4.3448621 41.067779 -20.649648 0 645900 -20.649736 -20.649736 0.055383493 0.069268541 -0.47199107 0.56887301 -20.649736 0 646000 -20.649737 -20.649737 0.041590217 -0.01838995 0.11256902 0.030591583 -20.649737 0 646100 -20.649737 -20.649737 0.0012041385 0.0027456842 0.00066569523 0.00020103603 -20.649737 0 646128 -20.649737 -20.649737 0.00014896454 0.0002120489 -6.2849027e-05 0.00029769374 -20.649737 0 Loop time of 0.658322 on 1 procs for 313 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6496483648 -20.6497368832 -20.6497368832 Force two-norm initial, final = 0.0546792 6.54307e-07 Force max component initial, final = 0.0524055 3.79877e-07 Final line search alpha, max atom move = 1 3.79877e-07 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53409 | 0.53409 | 0.53409 | 0.0 | 81.13 Neigh | 0.022725 | 0.022725 | 0.022725 | 0.0 | 3.45 Comm | 0.04308 | 0.04308 | 0.04308 | 0.0 | 6.54 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.07 Other | | 0.0579 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54376 ave 54376 max 54376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54376 Ave neighs/atom = 468.759 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 : 646128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646128 -20.636979 -20.636979 52.515498 -8.0568024 1.9501935 163.6531 -20.636979 0 646200 -20.638227 -20.638227 -1.108519 -10.160144 1.3548597 5.4797276 -20.638227 0 646300 -20.638246 -20.638246 -0.12817999 0.57259924 -0.72098018 -0.23615902 -20.638246 0 646400 -20.638246 -20.638246 0.18341068 -0.052632288 0.13098284 0.47188147 -20.638246 0 646500 -20.638246 -20.638246 0.00092257067 -0.030180784 0.023900882 0.0090476144 -20.638246 0 646600 -20.638247 -20.638247 0.00044097428 0.001366865 0.0019657954 -0.0020097375 -20.638247 0 646700 -20.638247 -20.638247 5.8482534e-05 0.00013127756 -0.00046928794 0.00051345799 -20.638247 0 646800 -20.638247 -20.638247 1.2476783e-06 -1.5678671e-05 1.2275404e-05 7.1463017e-06 -20.638247 0 646834 -20.638247 -20.638247 -2.1754881e-08 6.9522187e-07 -7.0463232e-07 -5.5854193e-08 -20.638247 0 Loop time of 1.13357 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 = -20.6369791095 -20.6382465107 -20.6382465107 Force two-norm initial, final = 0.216325 1.50601e-08 Force max component initial, final = 0.208861 3.68795e-09 Final line search alpha, max atom move = 0.5 1.84398e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93803 | 0.93803 | 0.93803 | 0.0 | 82.75 Neigh | 0.030549 | 0.030549 | 0.030549 | 0.0 | 2.69 Comm | 0.042045 | 0.042045 | 0.042045 | 0.0 | 3.71 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.11 Other | | 0.1216 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54306 ave 54306 max 54306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54306 Ave neighs/atom = 468.155 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646834 -20.627582 -20.627582 44.492345 -8.5518232 2.1213924 139.90746 -20.627582 0 646900 -20.628492 -20.628492 5.5703784 1.4142943 1.4906439 13.806197 -20.628492 0 647000 -20.628517 -20.628517 -0.25218397 0.10878559 -0.58423938 -0.28109812 -20.628517 0 647100 -20.628518 -20.628518 -0.070586433 -0.26997163 -0.16843848 0.22665081 -20.628518 0 647200 -20.628518 -20.628518 -0.0015249244 -0.035099741 0.042688584 -0.012163617 -20.628518 0 647300 -20.628518 -20.628518 -0.011824546 -0.056475108 0.0030010338 0.018000437 -20.628518 0 647400 -20.628518 -20.628518 -0.033870619 0.010103047 -0.066473748 -0.045241156 -20.628518 0 647500 -20.628518 -20.628518 0.008745728 -0.002415245 0.01713582 0.011516609 -20.628518 0 647593 -20.628518 -20.628518 -0.0021706152 -0.0022737564 -0.00020602844 -0.0040320608 -20.628518 0 Loop time of 1.38163 on 1 procs for 759 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 = -20.6275818615 -20.6285180868 -20.6285180868 Force two-norm initial, final = 0.18503 1.04151e-05 Force max component initial, final = 0.178644 5.1484e-06 Final line search alpha, max atom move = 1 5.1484e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1146 | 1.1146 | 1.1146 | 0.0 | 80.67 Neigh | 0.043157 | 0.043157 | 0.043157 | 0.0 | 3.12 Comm | 0.062825 | 0.062825 | 0.062825 | 0.0 | 4.55 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.08 Other | | 0.1598 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54282 ave 54282 max 54282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54282 Ave neighs/atom = 467.948 Neighbor list builds = 37 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647593 -20.619863 -20.619863 36.023352 -8.8813977 1.5806666 115.37079 -20.619863 0 647600 -20.62029 -20.62029 8.8117014 7.7365792 7.5053097 11.193215 -20.62029 0 647700 -20.620508 -20.620508 1.7738744 0.68776051 1.8553371 2.7785255 -20.620508 0 647800 -20.620511 -20.620511 -0.1279223 0.29047916 -0.16849148 -0.50575458 -20.620511 0 647900 -20.620511 -20.620511 0.042469925 0.04580382 0.0137982 0.067807755 -20.620511 0 648000 -20.620511 -20.620511 -0.0032311342 0.010800971 -0.027914954 0.0074205808 -20.620511 0 648100 -20.620511 -20.620511 0.0018485733 0.017163703 -0.014301813 0.0026838292 -20.620511 0 648200 -20.620511 -20.620511 0.0092184453 0.029866989 -0.0023459182 0.00013426501 -20.620511 0 648300 -20.620511 -20.620511 0.0039100173 0.0026228887 0.0049291277 0.0041780355 -20.620511 0 648400 -20.620511 -20.620511 -0.0011076264 -0.00058773373 -0.0016962367 -0.0010389087 -20.620511 0 648500 -20.620511 -20.620511 -3.6352568e-05 0.00025716105 9.7708723e-05 -0.00046392747 -20.620511 0 648587 -20.620511 -20.620511 -2.5935486e-05 -0.00012291518 0.00013164469 -8.6535967e-05 -20.620511 0 Loop time of 1.99552 on 1 procs for 994 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6198633628 -20.6205114354 -20.6205114354 Force two-norm initial, final = 0.15274 3.06307e-07 Force max component initial, final = 0.147377 1.68221e-07 Final line search alpha, max atom move = 1 1.68221e-07 Iterations, force evaluations = 994 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6616 | 1.6616 | 1.6616 | 0.0 | 83.27 Neigh | 0.031258 | 0.031258 | 0.031258 | 0.0 | 1.57 Comm | 0.061613 | 0.061613 | 0.061613 | 0.0 | 3.09 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.02 Modify | 0.0013704 | 0.0013704 | 0.0013704 | 0.0 | 0.07 Other | | 0.2393 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54266 ave 54266 max 54266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54266 Ave neighs/atom = 467.81 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 : 648587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648587 -20.613746 -20.613746 28.372434 -7.9122774 1.1993739 91.830204 -20.613746 0 648600 -20.61408 -20.61408 4.5111495 0.99384091 -1.2577049 13.797312 -20.61408 0 648700 -20.614161 -20.614161 -0.0068679086 -0.052954229 0.21858722 -0.18623672 -20.614161 0 648800 -20.614161 -20.614161 0.014120265 0.011974653 0.0084962308 0.021889912 -20.614161 0 648900 -20.614161 -20.614161 0.00044177306 0.00219176 0.0031019708 -0.0039684116 -20.614161 0 649000 -20.614161 -20.614161 -2.244371e-06 -5.7575017e-06 -1.221816e-06 2.4620473e-07 -20.614161 0 649031 -20.614161 -20.614161 1.4638123e-07 -3.1995949e-07 2.3982086e-07 5.1928231e-07 -20.614161 0 Loop time of 0.918187 on 1 procs for 444 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6137460602 -20.6141613608 -20.6141613608 Force two-norm initial, final = 0.121638 5.94999e-09 Force max component initial, final = 0.117349 1.31817e-09 Final line search alpha, max atom move = 0.5 6.59084e-10 Iterations, force evaluations = 444 887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76946 | 0.76946 | 0.76946 | 0.0 | 83.80 Neigh | 0.026042 | 0.026042 | 0.026042 | 0.0 | 2.84 Comm | 0.026268 | 0.026268 | 0.026268 | 0.0 | 2.86 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.06 Other | | 0.09574 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54246 ave 54246 max 54246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54246 Ave neighs/atom = 467.638 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 : 649031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649031 -20.609155 -20.609155 21.076319 -6.4572959 1.0144081 68.671845 -20.609155 0 649100 -20.609389 -20.609389 -1.1200373 -2.6097929 1.9863089 -2.7366279 -20.609389 0 649200 -20.609391 -20.609391 -0.34372326 -1.1931591 -0.016759815 0.17874913 -20.609391 0 649300 -20.609392 -20.609392 0.0096882702 0.059669512 -0.054907986 0.024303285 -20.609392 0 649400 -20.609392 -20.609392 0.16902298 0.28956671 0.11186942 0.1056328 -20.609392 0 649500 -20.609392 -20.609392 0.019556441 0.028230675 0.00028883005 0.030149817 -20.609392 0 649600 -20.609392 -20.609392 -0.00097275076 -0.021952979 0.039157991 -0.020123264 -20.609392 0 649700 -20.609392 -20.609392 -0.0054276866 -0.0026855164 -0.013635069 3.7525718e-05 -20.609392 0 649800 -20.609392 -20.609392 0.0036912354 0.0034088442 0.0042319642 0.0034328977 -20.609392 0 649900 -20.609392 -20.609392 0.00030813816 -0.00027818482 0.00054021745 0.00066238184 -20.609392 0 650000 -20.609392 -20.609392 -0.00012477919 -0.00023131574 -0.00017463272 3.1610885e-05 -20.609392 0 650029 -20.609392 -20.609392 0.00022385053 -0.00018211965 0.00077169431 8.1976936e-05 -20.609392 0 Loop time of 1.87787 on 1 procs for 998 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6091546972 -20.6093918631 -20.6093918631 Force two-norm initial, final = 0.0910373 1.05386e-06 Force max component initial, final = 0.0877809 9.8663e-07 Final line search alpha, max atom move = 1 9.8663e-07 Iterations, force evaluations = 998 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6038 | 1.6038 | 1.6038 | 0.0 | 85.41 Neigh | 0.019844 | 0.019844 | 0.019844 | 0.0 | 1.06 Comm | 0.057692 | 0.057692 | 0.057692 | 0.0 | 3.07 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.01 Modify | 0.0012667 | 0.0012667 | 0.0012667 | 0.0 | 0.07 Other | | 0.195 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54214 ave 54214 max 54214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54214 Ave neighs/atom = 467.362 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 : 650029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650029 -20.606033 -20.606033 14.314008 -4.6014985 0.84364473 46.699879 -20.606033 0 650100 -20.606142 -20.606142 1.2112937 1.80821 1.2322089 0.59346205 -20.606142 0 650200 -20.606144 -20.606144 0.16770681 -0.14876718 0.29663163 0.35525597 -20.606144 0 650300 -20.606145 -20.606145 0.040621992 0.44899899 -0.074800132 -0.25233289 -20.606145 0 650400 -20.606145 -20.606145 -0.0098036256 -0.28930755 0.42249379 -0.16259711 -20.606145 0 650500 -20.606145 -20.606145 -0.0025710427 -0.023601709 0.012592747 0.0032958337 -20.606145 0 650600 -20.606145 -20.606145 -0.00011348998 -9.1481199e-05 -0.00011930387 -0.00012968485 -20.606145 0 650700 -20.606145 -20.606145 -2.5753842e-06 -1.0615753e-06 -6.5473997e-06 -1.1717766e-07 -20.606145 0 650735 -20.606145 -20.606145 8.3390004e-10 -2.4130194e-08 3.1431021e-08 -4.7991272e-09 -20.606145 0 Loop time of 1.16007 on 1 procs for 706 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6060328794 -20.6061452455 -20.6061452455 Force two-norm initial, final = 0.0619398 3.30274e-09 Force max component initial, final = 0.0597083 7.06265e-10 Final line search alpha, max atom move = 0.5 3.53132e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97028 | 0.97028 | 0.97028 | 0.0 | 83.64 Neigh | 0.012521 | 0.012521 | 0.012521 | 0.0 | 1.08 Comm | 0.039891 | 0.039891 | 0.039891 | 0.0 | 3.44 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.08 Other | | 0.1363 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54198 ave 54198 max 54198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54198 Ave neighs/atom = 467.224 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 : 650735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650735 -20.604339 -20.604339 8.243208 -1.7094984 0.85953296 25.579589 -20.604339 0 650800 -20.604372 -20.604372 -0.15420123 -0.43221177 0.060638778 -0.09103071 -20.604372 0 650900 -20.604373 -20.604373 -0.19952315 -0.14705666 -0.32820116 -0.12331163 -20.604373 0 651000 -20.604374 -20.604374 -0.020051448 0.30293239 -0.25604475 -0.10704198 -20.604374 0 651100 -20.604374 -20.604374 -0.138225 -0.084891089 -0.19628745 -0.13349648 -20.604374 0 651200 -20.604374 -20.604374 1.1036932e-06 -2.1904744e-05 7.9959066e-06 1.7219917e-05 -20.604374 0 651205 -20.604374 -20.604374 1.8750183e-05 2.4805307e-05 8.3859173e-05 -5.2413932e-05 -20.604374 0 Loop time of 0.856801 on 1 procs for 470 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6043385131 -20.6043735789 -20.6043735789 Force two-norm initial, final = 0.0338789 2.93951e-07 Force max component initial, final = 0.03271 1.07244e-07 Final line search alpha, max atom move = 0.5 5.36219e-08 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71702 | 0.71702 | 0.71702 | 0.0 | 83.69 Neigh | 0.031691 | 0.031691 | 0.031691 | 0.0 | 3.70 Comm | 0.026953 | 0.026953 | 0.026953 | 0.0 | 3.15 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.06 Other | | 0.08048 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54175 ave 54175 max 54175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54175 Ave neighs/atom = 467.026 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 : 651205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651205 -20.60405 -20.60405 1.4262558 -0.21016952 -0.023619144 4.5125559 -20.60405 0 651300 -20.604052 -20.604052 0.077324152 -0.14439781 0.24816376 0.1282065 -20.604052 0 651400 -20.604052 -20.604052 0.059573863 0.099371551 0.0084686906 0.070881348 -20.604052 0 651500 -20.604052 -20.604052 0.0089852839 0.0045776902 0.014737106 0.0076410556 -20.604052 0 651600 -20.604052 -20.604052 0.0012799792 0.0055484539 -0.003067577 0.0013590606 -20.604052 0 651700 -20.604052 -20.604052 0.002206793 0.0017910052 1.3336086e-06 0.0048280401 -20.604052 0 651800 -20.604052 -20.604052 -0.00016595563 -9.4626194e-06 -5.5471968e-05 -0.00043293229 -20.604052 0 651900 -20.604052 -20.604052 -1.227275e-05 8.5341384e-06 -2.9285458e-05 -1.6066932e-05 -20.604052 0 651911 -20.604052 -20.604052 -1.3553067e-07 -2.9315064e-07 3.0848156e-07 -4.2192294e-07 -20.604052 0 Loop time of 1.22341 on 1 procs for 706 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6040497276 -20.6040524772 -20.6040524772 Force two-norm initial, final = 0.00624706 6.38703e-08 Force max component initial, final = 0.00577097 1.24957e-08 Final line search alpha, max atom move = 0.5 6.24786e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0467 | 1.0467 | 1.0467 | 0.0 | 85.56 Neigh | 0.0017643 | 0.0017643 | 0.0017643 | 0.0 | 0.14 Comm | 0.051074 | 0.051074 | 0.051074 | 0.0 | 4.17 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.07 Other | | 0.1228 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54152 ave 54152 max 54152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54152 Ave neighs/atom = 466.828 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 : 651911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651911 -20.60516 -20.60516 -4.5501303 1.7718457 -0.22581835 -15.196418 -20.60516 0 652000 -20.605175 -20.605175 0.25873631 0.61942411 -0.1760684 0.33285321 -20.605175 0 652100 -20.605175 -20.605175 0.055609053 -0.09316374 0.07455305 0.18543785 -20.605175 0 652200 -20.605175 -20.605175 0.017245838 0.011597207 -0.0044836168 0.044623925 -20.605175 0 652300 -20.605175 -20.605175 -0.00057957078 0.0023742584 0.0018922834 -0.0060052541 -20.605175 0 652369 -20.605175 -20.605175 -0.0014599897 0.0023371961 -0.00035886393 -0.0063583013 -20.605175 0 Loop time of 0.697494 on 1 procs for 458 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 = -20.6051603232 -20.6051747532 -20.6051747532 Force two-norm initial, final = 0.0202819 9.00845e-06 Force max component initial, final = 0.0194345 8.13156e-06 Final line search alpha, max atom move = 1 8.13156e-06 Iterations, force evaluations = 458 915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59432 | 0.59432 | 0.59432 | 0.0 | 85.21 Neigh | 0.0024118 | 0.0024118 | 0.0024118 | 0.0 | 0.35 Comm | 0.025367 | 0.025367 | 0.025367 | 0.0 | 3.64 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.08 Other | | 0.07474 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54161 ave 54161 max 54161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54161 Ave neighs/atom = 466.905 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 : 652369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652369 -20.607683 -20.607683 -10.991632 3.1230377 -0.78680548 -35.311128 -20.607683 0 652400 -20.607747 -20.607747 -0.73855931 1.2281943 -3.4441749 0.00030264423 -20.607747 0 652500 -20.607752 -20.607752 0.13732141 0.15056377 0.16311918 0.098281286 -20.607752 0 652600 -20.607752 -20.607752 0.014868073 0.033383007 0.042958204 -0.031736992 -20.607752 0 652700 -20.607752 -20.607752 0.0020941296 -0.0041287102 -0.0011838379 0.011594937 -20.607752 0 652800 -20.607752 -20.607752 0.0075139196 0.0095612019 -0.0068456075 0.019826164 -20.607752 0 652900 -20.607752 -20.607752 -0.0065415391 -0.009114142 -0.0043241342 -0.0061863413 -20.607752 0 653000 -20.607752 -20.607752 0.0010526389 0.0031342853 0.00087997445 -0.00085634309 -20.607752 0 653078 -20.607752 -20.607752 4.525686e-05 -0.0028999626 0.0027877912 0.00024794198 -20.607752 0 Loop time of 1.8515 on 1 procs for 709 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6076832018 -20.6077522293 -20.6077522293 Force two-norm initial, final = 0.04679 5.17527e-06 Force max component initial, final = 0.0451566 3.70803e-06 Final line search alpha, max atom move = 1 3.70803e-06 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5955 | 1.5955 | 1.5955 | 0.0 | 86.17 Neigh | 0.010368 | 0.010368 | 0.010368 | 0.0 | 0.56 Comm | 0.046492 | 0.046492 | 0.046492 | 0.0 | 2.51 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.05 Other | | 0.1981 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54166 ave 54166 max 54166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54166 Ave neighs/atom = 466.948 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653078 -20.611656 -20.611656 -16.906097 4.700916 -0.8731159 -54.546093 -20.611656 0 653100 -20.611802 -20.611802 1.261632 0.57383898 1.440783 1.770274 -20.611802 0 653200 -20.611822 -20.611822 -0.041099852 -0.015846723 -0.05550864 -0.051944192 -20.611822 0 653300 -20.611822 -20.611822 -0.002247011 -0.0017984955 -0.001465958 -0.0034765797 -20.611822 0 653400 -20.611822 -20.611822 -0.00088380942 -0.0017334706 -0.0017823494 0.00086439176 -20.611822 0 653500 -20.611822 -20.611822 0.00016257945 0.00015450842 0.00021632427 0.00011690566 -20.611822 0 653600 -20.611822 -20.611822 -2.6847763e-07 3.0058085e-07 -1.2561607e-06 1.5014699e-07 -20.611822 0 653664 -20.611822 -20.611822 -1.1460664e-07 -1.5957781e-07 -1.742543e-07 -9.9878026e-09 -20.611822 0 Loop time of 1.0679 on 1 procs for 586 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6116556075 -20.6118216371 -20.6118216371 Force two-norm initial, final = 0.072238 3.05697e-10 Force max component initial, final = 0.0697459 2.22773e-10 Final line search alpha, max atom move = 1 2.22773e-10 Iterations, force evaluations = 586 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90151 | 0.90151 | 0.90151 | 0.0 | 84.42 Neigh | 0.014161 | 0.014161 | 0.014161 | 0.0 | 1.33 Comm | 0.043273 | 0.043273 | 0.043273 | 0.0 | 4.05 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.06 Other | | 0.1082 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54220 ave 54220 max 54220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54220 Ave neighs/atom = 467.414 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 : 653664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653664 -20.617134 -20.617134 -22.734989 6.2122862 -1.0986544 -73.318597 -20.617134 0 653700 -20.617424 -20.617424 1.2945224 0.87547237 1.4822119 1.5258831 -20.617424 0 653800 -20.617437 -20.617437 0.39768254 0.33776579 0.36354255 0.49173928 -20.617437 0 653900 -20.617439 -20.617439 -0.00052535484 0.2495703 0.44074813 -0.6918945 -20.617439 0 654000 -20.61744 -20.61744 -0.19704945 -0.11773629 -0.027801888 -0.44561019 -20.61744 0 654100 -20.61744 -20.61744 0.0012490162 0.0014986127 -0.0055949073 0.0078433432 -20.61744 0 654200 -20.61744 -20.61744 -5.5151881e-05 -0.0024042988 0.0027301214 -0.00049127822 -20.61744 0 654300 -20.61744 -20.61744 -5.0411538e-06 5.3842564e-06 -1.3023863e-05 -7.4838547e-06 -20.61744 0 654370 -20.61744 -20.61744 1.3407915e-09 1.2129656e-08 -1.5829315e-08 7.7220342e-09 -20.61744 0 Loop time of 1.28352 on 1 procs for 706 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6171340977 -20.617440099 -20.617440099 Force two-norm initial, final = 0.0970964 1.76984e-09 Force max component initial, final = 0.0937313 4.72092e-10 Final line search alpha, max atom move = 0.5 2.36046e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1004 | 1.1004 | 1.1004 | 0.0 | 85.74 Neigh | 0.020258 | 0.020258 | 0.020258 | 0.0 | 1.58 Comm | 0.052912 | 0.052912 | 0.052912 | 0.0 | 4.12 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.07 Other | | 0.1088 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54242 ave 54242 max 54242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54242 Ave neighs/atom = 467.603 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 : 654370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654370 -20.624187 -20.624187 -29.01763 6.687059 -1.4129025 -92.327047 -20.624187 0 654400 -20.624625 -20.624625 0.6330691 -3.5009689 3.6373407 1.7628355 -20.624625 0 654500 -20.624679 -20.624679 -0.16471969 -0.24087456 -0.23423654 -0.019047978 -20.624679 0 654600 -20.624679 -20.624679 -0.097501819 -0.21101242 -0.10027868 0.018785647 -20.624679 0 654700 -20.624679 -20.624679 -0.11810635 -0.0995019 -0.058496708 -0.19632044 -20.624679 0 654800 -20.624679 -20.624679 -0.0033738204 -0.00037743845 0.00083795015 -0.010581973 -20.624679 0 654900 -20.624679 -20.624679 -0.0019734642 -0.002368363 -0.00090803432 -0.0026439953 -20.624679 0 Loop time of 0.972313 on 1 procs for 530 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6241872798 -20.624678849 -20.624678849 Force two-norm initial, final = 0.122136 4.7477e-06 Force max component initial, final = 0.118001 3.37921e-06 Final line search alpha, max atom move = 1 3.37921e-06 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80511 | 0.80511 | 0.80511 | 0.0 | 82.80 Neigh | 0.021429 | 0.021429 | 0.021429 | 0.0 | 2.20 Comm | 0.041045 | 0.041045 | 0.041045 | 0.0 | 4.22 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.06 Other | | 0.104 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54272 ave 54272 max 54272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54272 Ave neighs/atom = 467.862 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 : 654900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654900 -20.632889 -20.632889 -34.820191 7.1301429 -1.5598058 -110.03091 -20.632889 0 655000 -20.6336 -20.6336 -0.44496859 0.03465502 -2.067822 0.69826118 -20.6336 0 655100 -20.633607 -20.633607 0.094680108 -0.03279448 0.17659357 0.14024123 -20.633607 0 655200 -20.633607 -20.633607 -0.030102956 -0.020976365 0.034128397 -0.1034609 -20.633607 0 655300 -20.633607 -20.633607 -0.014321161 -0.016101643 -0.015064175 -0.011797664 -20.633607 0 655400 -20.633607 -20.633607 -1.2965666e-05 -3.066777e-05 -7.2017178e-05 6.378795e-05 -20.633607 0 655500 -20.633607 -20.633607 1.0954114e-07 -7.5210452e-08 2.8247706e-07 1.213568e-07 -20.633607 0 655600 -20.633607 -20.633607 6.2888937e-11 -8.2336205e-10 3.3485262e-10 6.7717624e-10 -20.633607 0 655669 -20.633607 -20.633607 -1.682254e-11 -2.8025017e-10 -2.6564623e-10 4.9542878e-10 -20.633607 0 Loop time of 1.6797 on 1 procs for 769 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6328894039 -20.6336068684 -20.6336068684 Force two-norm initial, final = 0.145537 9.62781e-13 Force max component initial, final = 0.140581 6.32983e-13 Final line search alpha, max atom move = 1 6.32983e-13 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3591 | 1.3591 | 1.3591 | 0.0 | 80.92 Neigh | 0.039957 | 0.039957 | 0.039957 | 0.0 | 2.38 Comm | 0.072266 | 0.072266 | 0.072266 | 0.0 | 4.30 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.06 Other | | 0.2072 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54252 ave 54252 max 54252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54252 Ave neighs/atom = 467.69 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 : 655669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655669 -20.643296 -20.643296 -40.703417 6.7133292 -1.4858699 -127.33771 -20.643296 0 655700 -20.644204 -20.644204 -1.5666238 -2.7768927 1.9219254 -3.8449042 -20.644204 0 655800 -20.644274 -20.644274 -0.29183612 -0.38014034 1.1831088 -1.6784768 -20.644274 0 655900 -20.644277 -20.644277 0.21211374 0.17637867 0.61198129 -0.15201874 -20.644277 0 656000 -20.644277 -20.644277 0.40064871 0.67640004 0.3360397 0.18950638 -20.644277 0 656100 -20.644277 -20.644277 0.0040192058 -0.002792165 0.020789043 -0.0059392612 -20.644277 0 656200 -20.644277 -20.644277 -0.00069105914 -0.00062526649 0.00022529849 -0.0016732094 -20.644277 0 656300 -20.644277 -20.644277 -8.7665858e-05 -0.00017444534 -9.1838874e-05 3.2866394e-06 -20.644277 0 656400 -20.644277 -20.644277 -1.5930778e-05 2.7251571e-06 2.2430594e-05 -7.2948086e-05 -20.644277 0 656500 -20.644277 -20.644277 -4.9530667e-07 -5.5403551e-07 -6.8994977e-07 -2.4193473e-07 -20.644277 0 656600 -20.644277 -20.644277 9.9083817e-11 9.6023255e-11 -1.0551421e-10 3.0674241e-10 -20.644277 0 656627 -20.644277 -20.644277 -4.1020906e-10 6.8678811e-10 -1.119007e-09 -7.9840831e-10 -20.644277 0 Loop time of 1.67833 on 1 procs for 958 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 = -20.6432961444 -20.6442771402 -20.6442771402 Force two-norm initial, final = 0.168337 2.05059e-12 Force max component initial, final = 0.162627 1.42853e-12 Final line search alpha, max atom move = 1 1.42853e-12 Iterations, force evaluations = 958 1915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3886 | 1.3886 | 1.3886 | 0.0 | 82.74 Neigh | 0.033715 | 0.033715 | 0.033715 | 0.0 | 2.01 Comm | 0.057531 | 0.057531 | 0.057531 | 0.0 | 3.43 Output | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.02 Modify | 0.0012598 | 0.0012598 | 0.0012598 | 0.0 | 0.08 Other | | 0.1969 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54256 ave 54256 max 54256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54256 Ave neighs/atom = 467.724 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 : 656627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656627 -20.655418 -20.655418 -46.343793 5.4119291 -1.2282996 -143.21501 -20.655418 0 656700 -20.656651 -20.656651 0.81918648 0.69790342 0.93354715 0.82610886 -20.656651 0 656800 -20.656686 -20.656686 -0.00013340082 -0.05718417 -0.053058792 0.10984276 -20.656686 0 656900 -20.656686 -20.656686 -0.062404684 -0.089419559 -0.0913237 -0.0064707923 -20.656686 0 657000 -20.656686 -20.656686 -0.00022483591 -0.0057691328 0.0055320054 -0.0004373803 -20.656686 0 657100 -20.656686 -20.656686 0.01229869 0.018289509 0.0075871012 0.011019461 -20.656686 0 657200 -20.656686 -20.656686 -0.0013076019 -0.0015131741 -0.001141202 -0.0012684296 -20.656686 0 657300 -20.656686 -20.656686 0.00010618522 9.7219053e-05 0.00012709926 9.4237336e-05 -20.656686 0 657333 -20.656686 -20.656686 -8.4754279e-09 -1.4229275e-07 1.4485298e-07 -2.7986519e-08 -20.656686 0 Loop time of 1.94469 on 1 procs for 706 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6554183396 -20.6566859858 -20.6566859858 Force two-norm initial, final = 0.189233 3.0025e-08 Force max component initial, final = 0.182819 7.3e-09 Final line search alpha, max atom move = 0.5 3.65e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.577 | 1.577 | 1.577 | 0.0 | 81.09 Neigh | 0.034332 | 0.034332 | 0.034332 | 0.0 | 1.77 Comm | 0.10461 | 0.10461 | 0.10461 | 0.0 | 5.38 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.05 Other | | 0.2277 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54310 ave 54310 max 54310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54310 Ave neighs/atom = 468.19 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 : 657333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657333 -20.669151 -20.669151 -51.527466 3.1002358 -0.6798099 -157.00282 -20.669151 0 657400 -20.670648 -20.670648 0.24810915 -2.1053898 -1.3550181 4.2047354 -20.670648 0 657500 -20.670692 -20.670692 -0.46399244 -2.0980808 -1.4720244 2.1781279 -20.670692 0 657600 -20.670694 -20.670694 0.65119965 0.85665253 1.2969996 -0.20005319 -20.670694 0 657700 -20.670695 -20.670695 0.0049009576 0.023485826 0.028622978 -0.037405931 -20.670695 0 657800 -20.670695 -20.670695 -0.066943047 -0.038962918 -0.065904035 -0.095962187 -20.670695 0 657900 -20.670695 -20.670695 0.071071235 0.052043989 0.076344245 0.084825471 -20.670695 0 658000 -20.670695 -20.670695 0.01251905 0.010143818 0.006264235 0.021149097 -20.670695 0 658100 -20.670695 -20.670695 0.0018033549 -0.00089122174 0.0034155094 0.0028857772 -20.670695 0 658200 -20.670695 -20.670695 1.3682315e-05 2.3775155e-05 -1.1231324e-05 2.8503112e-05 -20.670695 0 658300 -20.670695 -20.670695 1.8815416e-07 -8.988746e-08 -1.401515e-07 7.9450144e-07 -20.670695 0 658400 -20.670695 -20.670695 4.0907065e-10 9.1793305e-10 -1.953421e-11 3.2881311e-10 -20.670695 0 658459 -20.670695 -20.670695 3.0396847e-10 4.6250911e-12 -1.8414394e-10 1.0914243e-09 -20.670695 0 Loop time of 2.40243 on 1 procs for 1126 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6691509313 -20.6706949965 -20.6706949965 Force two-norm initial, final = 0.207338 1.4536e-12 Force max component initial, final = 0.200316 1.39257e-12 Final line search alpha, max atom move = 1 1.39257e-12 Iterations, force evaluations = 1126 2251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9398 | 1.9398 | 1.9398 | 0.0 | 80.74 Neigh | 0.084792 | 0.084792 | 0.084792 | 0.0 | 3.53 Comm | 0.065087 | 0.065087 | 0.065087 | 0.0 | 2.71 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.01 Modify | 0.0013864 | 0.0013864 | 0.0013864 | 0.0 | 0.06 Other | | 0.311 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54425 ave 54425 max 54425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54425 Ave neighs/atom = 469.181 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 : 658459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658459 -20.684173 -20.684173 -54.374443 -0.47479778 1.1665754 -163.81511 -20.684173 0 658500 -20.685775 -20.685775 -5.7952445 -13.156024 11.02899 -15.258699 -20.685775 0 658600 -20.685908 -20.685908 -0.27580212 0.59743757 -0.48084983 -0.94399411 -20.685908 0 658700 -20.685908 -20.685908 0.012005566 -0.37734614 0.45486559 -0.041502754 -20.685908 0 658800 -20.685908 -20.685908 0.038920739 -0.095702035 0.01579665 0.1966676 -20.685908 0 658900 -20.685908 -20.685908 0.0029351554 0.00099492157 0.0050614709 0.0027490739 -20.685908 0 658933 -20.685908 -20.685908 -3.9904541e-05 -0.00013804367 6.7826411e-05 -4.9496361e-05 -20.685908 0 Loop time of 0.839621 on 1 procs for 474 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6841733675 -20.6859082361 -20.6859082361 Force two-norm initial, final = 0.216482 5.14708e-07 Force max component initial, final = 0.208889 1.75905e-07 Final line search alpha, max atom move = 0.5 8.79525e-08 Iterations, force evaluations = 474 947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66412 | 0.66412 | 0.66412 | 0.0 | 79.10 Neigh | 0.057485 | 0.057485 | 0.057485 | 0.0 | 6.85 Comm | 0.028016 | 0.028016 | 0.028016 | 0.0 | 3.34 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.07 Other | | 0.0893 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54457 ave 54457 max 54457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54457 Ave neighs/atom = 469.457 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 : 658933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658933 -20.699764 -20.699764 -55.793373 -6.4629077 3.0242123 -163.94142 -20.699764 0 659000 -20.701486 -20.701486 5.4087571 1.6411291 9.1159505 5.4691918 -20.701486 0 659100 -20.701524 -20.701524 -0.4602768 -0.69992405 -0.58996911 -0.090937249 -20.701524 0 659200 -20.701524 -20.701524 -0.32452005 0.038664656 -0.56959187 -0.44263293 -20.701524 0 659300 -20.701524 -20.701524 -0.022635661 -0.073314491 -0.02290814 0.028315648 -20.701524 0 659400 -20.701524 -20.701524 -0.01895923 0.00013164507 -0.018486674 -0.03852266 -20.701524 0 659500 -20.701524 -20.701524 -0.013856678 -0.029114221 -0.0058703832 -0.0065854284 -20.701524 0 659568 -20.701524 -20.701524 0.0017396646 0.001632414 -0.00035661202 0.0039431917 -20.701524 0 Loop time of 1.05877 on 1 procs for 635 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6997635764 -20.7015242105 -20.7015242105 Force two-norm initial, final = 0.216916 5.66879e-06 Force max component initial, final = 0.20893 5.02567e-06 Final line search alpha, max atom move = 1 5.02567e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87691 | 0.87691 | 0.87691 | 0.0 | 82.82 Neigh | 0.046693 | 0.046693 | 0.046693 | 0.0 | 4.41 Comm | 0.036278 | 0.036278 | 0.036278 | 0.0 | 3.43 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.08 Other | | 0.09789 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54505 ave 54505 max 54505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54505 Ave neighs/atom = 469.871 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 : 659568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659568 -20.714696 -20.714696 -52.586282 -13.229798 6.8763421 -151.40539 -20.714696 0 659600 -20.716087 -20.716087 4.4033354 3.1764953 0.48011016 9.5534006 -20.716087 0 659700 -20.716211 -20.716211 0.068243809 2.647833 -1.1886952 -1.2544064 -20.716211 0 659800 -20.716213 -20.716213 -0.16370729 -1.1567783 0.07061659 0.59503984 -20.716213 0 659900 -20.716214 -20.716214 0.043031919 0.13397696 0.24375192 -0.24863312 -20.716214 0 660000 -20.716214 -20.716214 0.16768728 0.2969394 0.16320111 0.042921325 -20.716214 0 660100 -20.716214 -20.716214 0.013174229 0.010116646 -0.043918464 0.073324505 -20.716214 0 660200 -20.716214 -20.716214 0.0067012272 0.0073070949 0.014399978 -0.0016033913 -20.716214 0 660300 -20.716214 -20.716214 -0.00035082009 -0.0004937465 0.00023767994 -0.00079639372 -20.716214 0 660346 -20.716214 -20.716214 0.0012390504 6.9219236e-05 0.0039270512 -0.0002791192 -20.716214 0 Loop time of 1.33232 on 1 procs for 778 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7146956785 -20.7162141496 -20.7162141496 Force two-norm initial, final = 0.201164 5.02342e-06 Force max component initial, final = 0.192845 4.99933e-06 Final line search alpha, max atom move = 1 4.99933e-06 Iterations, force evaluations = 778 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1231 | 1.1231 | 1.1231 | 0.0 | 84.29 Neigh | 0.03649 | 0.03649 | 0.03649 | 0.0 | 2.74 Comm | 0.042706 | 0.042706 | 0.042706 | 0.0 | 3.21 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.07 Other | | 0.1289 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54538 ave 54538 max 54538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54538 Ave neighs/atom = 470.155 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 : 660346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660346 -20.727163 -20.727163 -43.421515 -20.543477 12.901357 -122.62243 -20.727163 0 660400 -20.72812 -20.72812 -14.609275 -16.426622 -12.698899 -14.702305 -20.72812 0 660500 -20.728155 -20.728155 0.54593332 0.70634977 0.8233412 0.10810898 -20.728155 0 660600 -20.728159 -20.728159 -0.029753228 0.07603325 -0.12235044 -0.042942496 -20.728159 0 660700 -20.728159 -20.728159 -0.0016725386 -0.0028592877 -0.0021149894 -4.3338584e-05 -20.728159 0 660800 -20.728159 -20.728159 0.012125091 0.012616072 0.021278536 0.0024806659 -20.728159 0 660900 -20.728159 -20.728159 0.0064130723 0.011366432 0.0064812344 0.0013915503 -20.728159 0 661000 -20.728159 -20.728159 0.0032388528 0.0030065426 0.0058853416 0.00082467412 -20.728159 0 661055 -20.728159 -20.728159 2.7783343e-06 0.00011930233 0.00011049279 -0.00022146011 -20.728159 0 Loop time of 1.26137 on 1 procs for 709 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7271630525 -20.728158575 -20.728158575 Force two-norm initial, final = 0.165214 1.67343e-06 Force max component initial, final = 0.156105 3.61373e-07 Final line search alpha, max atom move = 0.5 1.80686e-07 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0564 | 1.0564 | 1.0564 | 0.0 | 83.75 Neigh | 0.03426 | 0.03426 | 0.03426 | 0.0 | 2.72 Comm | 0.05368 | 0.05368 | 0.05368 | 0.0 | 4.26 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.07 Other | | 0.116 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54558 ave 54558 max 54558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54558 Ave neighs/atom = 470.328 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 : 661055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661055 -20.735159 -20.735159 -27.466425 -27.266181 20.700429 -75.833523 -20.735159 0 661100 -20.735528 -20.735528 -0.93195553 -11.531158 12.355628 -3.6203367 -20.735528 0 661200 -20.73555 -20.73555 -0.057104253 -0.07434871 -0.034365804 -0.062598244 -20.73555 0 661300 -20.735551 -20.735551 0.042874452 0.019591633 0.0588743 0.050157422 -20.735551 0 661400 -20.735551 -20.735551 0.0015049123 0.00046269994 0.0032501147 0.00080192209 -20.735551 0 661408 -20.735551 -20.735551 3.3400638e-05 -0.00039953143 -0.0027923509 0.0032920843 -20.735551 0 Loop time of 0.51428 on 1 procs for 353 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 = -20.7351587573 -20.735550643 -20.735550643 Force two-norm initial, final = 0.109624 5.5366e-06 Force max component initial, final = 0.0965019 4.18959e-06 Final line search alpha, max atom move = 1 4.18959e-06 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42454 | 0.42454 | 0.42454 | 0.0 | 82.55 Neigh | 0.019707 | 0.019707 | 0.019707 | 0.0 | 3.83 Comm | 0.018602 | 0.018602 | 0.018602 | 0.0 | 3.62 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.07 Other | | 0.05095 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54550 ave 54550 max 54550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54550 Ave neighs/atom = 470.259 Neighbor list builds = 21 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 : 661408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661408 -20.73743 -20.73743 -8.0168631 -32.678833 28.294638 -19.666395 -20.73743 0 661500 -20.737477 -20.737477 0.48496182 -0.39859453 0.73898971 1.1144903 -20.737477 0 661600 -20.737477 -20.737477 0.13579181 0.078628836 0.11208684 0.21665976 -20.737477 0 661700 -20.737478 -20.737478 0.09376749 0.11205184 0.18265282 -0.013402189 -20.737478 0 661800 -20.737478 -20.737478 -0.0059308721 -0.0094385486 0.010894271 -0.019248339 -20.737478 0 661900 -20.737478 -20.737478 -0.0016535081 -0.0027837397 -0.0059108424 0.0037340577 -20.737478 0 662000 -20.737478 -20.737478 0.0012416179 0.0024985379 0.00034816009 0.00087815574 -20.737478 0 662100 -20.737478 -20.737478 -0.00017598828 -7.4896524e-05 -0.00026844649 -0.00018462182 -20.737478 0 662200 -20.737478 -20.737478 1.1219034e-05 3.2266632e-06 2.6985194e-05 3.4452461e-06 -20.737478 0 662300 -20.737478 -20.737478 1.3750846e-07 -1.2886231e-07 4.9240744e-07 4.8980238e-08 -20.737478 0 662389 -20.737478 -20.737478 -2.4526745e-10 8.6279682e-10 -1.1126047e-09 -4.8599444e-10 -20.737478 0 Loop time of 1.52489 on 1 procs for 981 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7374300456 -20.7374776504 -20.7374776504 Force two-norm initial, final = 0.0611447 1.94237e-12 Force max component initial, final = 0.0415755 1.41516e-12 Final line search alpha, max atom move = 1 1.41516e-12 Iterations, force evaluations = 981 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3184 | 1.3184 | 1.3184 | 0.0 | 86.46 Neigh | 0.0036271 | 0.0036271 | 0.0036271 | 0.0 | 0.24 Comm | 0.049347 | 0.049347 | 0.049347 | 0.0 | 3.24 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.0010543 | 0.0010543 | 0.0010543 | 0.0 | 0.07 Other | | 0.1522 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54520 ave 54520 max 54520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54520 Ave neighs/atom = 470 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 : 662389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662389 -20.734335 -20.734335 11.705587 -33.471689 33.759932 34.828516 -20.734335 0 662400 -20.734407 -20.734407 -11.462436 -29.019455 -8.9907928 3.6229383 -20.734407 0 662500 -20.734424 -20.734424 0.34012748 -0.34875517 1.8374707 -0.46833309 -20.734424 0 662600 -20.734426 -20.734426 0.076912176 0.38938286 -0.084569892 -0.07407644 -20.734426 0 662700 -20.734426 -20.734426 0.045252565 -0.12704907 0.037415389 0.22539137 -20.734426 0 662800 -20.734426 -20.734426 -0.015595978 -0.0048968798 -0.0050326544 -0.0368584 -20.734426 0 662900 -20.734426 -20.734426 -0.00058479868 -0.0030531051 -0.00039401861 0.0016927277 -20.734426 0 663000 -20.734426 -20.734426 4.3944713e-05 -0.00025606023 -0.00011022458 0.00049811894 -20.734426 0 663100 -20.734426 -20.734426 3.133404e-06 1.044463e-05 -4.452955e-06 3.4085372e-06 -20.734426 0 663200 -20.734426 -20.734426 1.1639391e-06 -4.7521964e-07 2.8651861e-06 1.1018509e-06 -20.734426 0 663300 -20.734426 -20.734426 5.8279086e-09 1.3514215e-08 -8.4560184e-10 4.8151125e-09 -20.734426 0 663316 -20.734426 -20.734426 3.5023086e-10 6.2107713e-11 6.1415327e-10 3.7443161e-10 -20.734426 0 Loop time of 1.57979 on 1 procs for 927 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7343350874 -20.7344263514 -20.7344263514 Force two-norm initial, final = 0.0762409 1.88422e-12 Force max component initial, final = 0.0443076 7.81233e-13 Final line search alpha, max atom move = 1 7.81233e-13 Iterations, force evaluations = 927 1853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3475 | 1.3475 | 1.3475 | 0.0 | 85.30 Neigh | 0.027199 | 0.027199 | 0.027199 | 0.0 | 1.72 Comm | 0.060944 | 0.060944 | 0.060944 | 0.0 | 3.86 Output | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.02 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.06 Other | | 0.1428 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54404 ave 54404 max 54404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54404 Ave neighs/atom = 469 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 : 663316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663316 -20.727636 -20.727636 25.980027 -31.414174 35.057133 74.297124 -20.727636 0 663400 -20.727955 -20.727955 1.1928273 0.8971597 0.92349442 1.7578279 -20.727955 0 663500 -20.72796 -20.72796 -0.24344592 -1.0346961 0.25391467 0.050443654 -20.72796 0 663600 -20.727962 -20.727962 0.66540759 0.80338874 0.41033056 0.78250348 -20.727962 0 663700 -20.727963 -20.727963 -0.2468784 -0.021493669 -0.19245948 -0.52668206 -20.727963 0 663800 -20.727963 -20.727963 -0.10137592 -0.10968665 -0.13415455 -0.060286563 -20.727963 0 663900 -20.727963 -20.727963 -0.00010463336 -0.0001239661 -0.00030515591 0.00011522194 -20.727963 0 664000 -20.727963 -20.727963 -1.6452824e-05 -5.548816e-05 -7.8381075e-05 8.4510763e-05 -20.727963 0 664100 -20.727963 -20.727963 2.421483e-06 4.3868359e-06 2.6989973e-06 1.7861578e-07 -20.727963 0 664140 -20.727963 -20.727963 4.1614159e-06 7.6261865e-06 5.3855985e-06 -5.275372e-07 -20.727963 0 Loop time of 1.93345 on 1 procs for 824 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7276360604 -20.7279629712 -20.7279629712 Force two-norm initial, final = 0.115258 1.20135e-08 Force max component initial, final = 0.0945268 9.70667e-09 Final line search alpha, max atom move = 1 9.70667e-09 Iterations, force evaluations = 824 1647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5817 | 1.5817 | 1.5817 | 0.0 | 81.81 Neigh | 0.033938 | 0.033938 | 0.033938 | 0.0 | 1.76 Comm | 0.075684 | 0.075684 | 0.075684 | 0.0 | 3.91 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.05 Other | | 0.2409 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54377 ave 54377 max 54377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54377 Ave neighs/atom = 468.767 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 : 664140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664140 -20.719349 -20.719349 33.760378 -27.842425 33.943271 95.180289 -20.719349 0 664200 -20.719834 -20.719834 0.56922139 11.607147 -2.4144131 -7.4850693 -20.719834 0 664300 -20.719854 -20.719854 0.19523737 -1.4881337 0.10270008 1.9711457 -20.719854 0 664400 -20.719855 -20.719855 0.051825915 -0.074103243 0.3823868 -0.15280581 -20.719855 0 664500 -20.719855 -20.719855 -0.021300684 0.0051641341 -0.013101034 -0.055965153 -20.719855 0 664600 -20.719855 -20.719855 -0.0093661908 -0.011041721 -0.0041212715 -0.01293558 -20.719855 0 664610 -20.719855 -20.719855 0.0011371633 0.0019706928 0.0022814662 -0.00084066903 -20.719855 0 Loop time of 0.960463 on 1 procs for 470 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7193488259 -20.7198550562 -20.7198550562 Force two-norm initial, final = 0.13784 4.37539e-06 Force max component initial, final = 0.121121 2.9037e-06 Final line search alpha, max atom move = 1 2.9037e-06 Iterations, force evaluations = 470 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7453 | 0.7453 | 0.7453 | 0.0 | 77.60 Neigh | 0.060641 | 0.060641 | 0.060641 | 0.0 | 6.31 Comm | 0.043848 | 0.043848 | 0.043848 | 0.0 | 4.57 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.06 Other | | 0.11 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54304 ave 54304 max 54304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54304 Ave neighs/atom = 468.138 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 : 664610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664610 -20.711004 -20.711004 35.012665 -23.837752 29.990048 98.885699 -20.711004 0 664700 -20.711534 -20.711534 1.5824556 0.14856095 2.5526975 2.0461083 -20.711534 0 664800 -20.711536 -20.711536 -0.063015522 0.17328254 -0.076151112 -0.28617799 -20.711536 0 664900 -20.711537 -20.711537 0.028795914 0.33586715 -0.20484466 -0.044634751 -20.711537 0 665000 -20.711537 -20.711537 0.0020529523 -0.0017298068 0.018163481 -0.010274817 -20.711537 0 665100 -20.711537 -20.711537 7.1612809e-05 -0.00025478568 0.0012465569 -0.00077693275 -20.711537 0 665200 -20.711537 -20.711537 8.5842752e-05 -0.0012437311 0.00080636009 0.00069489931 -20.711537 0 665300 -20.711537 -20.711537 0.00010022944 -1.5078337e-05 0.00011733314 0.00019843352 -20.711537 0 665316 -20.711537 -20.711537 -1.4524694e-07 -4.308496e-08 3.5471775e-07 -7.4737361e-07 -20.711537 0 Loop time of 2.03981 on 1 procs for 706 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7110041371 -20.7115366068 -20.7115366068 Force two-norm initial, final = 0.139651 4.33171e-08 Force max component initial, final = 0.12587 8.37708e-09 Final line search alpha, max atom move = 0.5 4.18854e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7166 | 1.7166 | 1.7166 | 0.0 | 84.16 Neigh | 0.054207 | 0.054207 | 0.054207 | 0.0 | 2.66 Comm | 0.056462 | 0.056462 | 0.056462 | 0.0 | 2.77 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.04 Other | | 0.2115 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54308 ave 54308 max 54308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54308 Ave neighs/atom = 468.172 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 : 665316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665316 -20.703498 -20.703498 32.168333 -19.575207 25.146176 90.934031 -20.703498 0 665400 -20.703941 -20.703941 -0.13407144 -0.92281002 1.8272183 -1.3066226 -20.703941 0 665500 -20.703945 -20.703945 -0.083736656 -0.15629308 0.028569672 -0.12348656 -20.703945 0 665600 -20.703945 -20.703945 -0.10141816 -0.10815555 -0.22372454 0.027625619 -20.703945 0 665700 -20.703945 -20.703945 0.096049994 -0.066370772 0.19763181 0.15688894 -20.703945 0 665800 -20.703945 -20.703945 0.00027285349 -0.0004089515 -0.00065492354 0.0018824355 -20.703945 0 665900 -20.703945 -20.703945 8.6269247e-06 3.5867485e-05 -4.2767812e-05 3.2781101e-05 -20.703945 0 665952 -20.703945 -20.703945 4.4327455e-07 -9.0846411e-07 1.014912e-05 -7.9108322e-06 -20.703945 0 Loop time of 1.29874 on 1 procs for 636 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7034983453 -20.7039450214 -20.7039450214 Force two-norm initial, final = 0.126958 1.76602e-08 Force max component initial, final = 0.115781 1.2925e-08 Final line search alpha, max atom move = 1 1.2925e-08 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1122 | 1.1122 | 1.1122 | 0.0 | 85.64 Neigh | 0.021909 | 0.021909 | 0.021909 | 0.0 | 1.69 Comm | 0.035969 | 0.035969 | 0.035969 | 0.0 | 2.77 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.013067 | 0.013067 | 0.013067 | 0.0 | 1.01 Other | | 0.1154 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54276 ave 54276 max 54276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54276 Ave neighs/atom = 467.897 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 : 665952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665952 -20.697317 -20.697317 26.974603 -14.815633 19.991692 75.74775 -20.697317 0 666000 -20.697619 -20.697619 0.65519685 -1.5653439 2.6809996 0.84993484 -20.697619 0 666100 -20.697629 -20.697629 0.0086188884 0.38646163 -0.041292171 -0.3193128 -20.697629 0 666200 -20.697629 -20.697629 -0.087078583 -0.045183905 -0.18750998 -0.028541863 -20.697629 0 666300 -20.697629 -20.697629 0.041462719 -0.011285411 0.044535519 0.091138048 -20.697629 0 666400 -20.697629 -20.697629 -0.0011491139 -0.0013708475 0.0014435749 -0.0035200692 -20.697629 0 666500 -20.697629 -20.697629 -2.1831283e-05 2.1187626e-05 -4.910422e-05 -3.7577254e-05 -20.697629 0 666600 -20.697629 -20.697629 -2.5832162e-07 -4.787744e-07 -8.927952e-08 -2.0691094e-07 -20.697629 0 666700 -20.697629 -20.697629 1.9017338e-08 3.0626663e-08 3.5025495e-08 -8.6001443e-09 -20.697629 0 666721 -20.697629 -20.697629 -1.593829e-08 -3.5160395e-08 -3.9049311e-08 2.6394836e-08 -20.697629 0 Loop time of 2.07147 on 1 procs for 769 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6973172866 -20.6976290708 -20.6976290708 Force two-norm initial, final = 0.105096 7.81101e-11 Force max component initial, final = 0.0964706 4.97419e-11 Final line search alpha, max atom move = 1 4.97419e-11 Iterations, force evaluations = 769 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7911 | 1.7911 | 1.7911 | 0.0 | 86.47 Neigh | 0.024729 | 0.024729 | 0.024729 | 0.0 | 1.19 Comm | 0.091411 | 0.091411 | 0.091411 | 0.0 | 4.41 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.05 Other | | 0.163 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54282 ave 54282 max 54282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54282 Ave neighs/atom = 467.948 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 : 666721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666721 -20.692701 -20.692701 20.014417 -11.035953 14.249937 56.829266 -20.692701 0 666800 -20.692878 -20.692878 0.42331812 0.37821977 0.57370695 0.31802765 -20.692878 0 666900 -20.692879 -20.692879 0.076390401 0.2327521 0.14457424 -0.14815514 -20.692879 0 667000 -20.69288 -20.69288 0.066844901 0.028787286 0.11245164 0.059295777 -20.69288 0 667100 -20.69288 -20.69288 0.08651608 0.0003205813 0.090235764 0.16899189 -20.69288 0 667200 -20.69288 -20.69288 -0.0068661575 0.0028423727 -0.033642513 0.010201668 -20.69288 0 667300 -20.69288 -20.69288 -0.0065243181 -0.015052265 0.0018837151 -0.0064044044 -20.69288 0 667400 -20.69288 -20.69288 0.0012432921 0.0037616817 -0.0030913416 0.0030595362 -20.69288 0 667440 -20.69288 -20.69288 -0.0010399072 -0.00080002298 -0.002497767 0.00017806844 -20.69288 0 Loop time of 1.38578 on 1 procs for 719 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6927013314 -20.6928796217 -20.6928796217 Force two-norm initial, final = 0.0786087 3.44089e-06 Force max component initial, final = 0.072393 3.18231e-06 Final line search alpha, max atom move = 1 3.18231e-06 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1552 | 1.1552 | 1.1552 | 0.0 | 83.36 Neigh | 0.021271 | 0.021271 | 0.021271 | 0.0 | 1.53 Comm | 0.056991 | 0.056991 | 0.056991 | 0.0 | 4.11 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.07 Other | | 0.1512 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54297 ave 54297 max 54297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54297 Ave neighs/atom = 468.078 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 : 667440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667440 -20.689774 -20.689774 12.513274 -7.1784902 8.7011613 36.017152 -20.689774 0 667500 -20.689846 -20.689846 0.20017192 -0.12618213 0.32391458 0.40278332 -20.689846 0 667600 -20.689848 -20.689848 -0.06225934 0.25221878 -0.084108212 -0.35488859 -20.689848 0 667700 -20.689848 -20.689848 -0.03276182 -0.11352792 0.021813307 -0.0065708446 -20.689848 0 667800 -20.689848 -20.689848 -0.010844069 0.16831398 -0.25564641 0.054800228 -20.689848 0 667900 -20.689848 -20.689848 0.00056567824 -0.0045789762 0.00038829791 0.005887713 -20.689848 0 667926 -20.689848 -20.689848 0.00013126104 0.00017802531 9.3866694e-05 0.00012189112 -20.689848 0 Loop time of 0.888332 on 1 procs for 486 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6897739586 -20.6898478101 -20.6898478101 Force two-norm initial, final = 0.0498052 3.07411e-07 Force max component initial, final = 0.0458891 2.26851e-07 Final line search alpha, max atom move = 1 2.26851e-07 Iterations, force evaluations = 486 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76591 | 0.76591 | 0.76591 | 0.0 | 86.22 Neigh | 0.010107 | 0.010107 | 0.010107 | 0.0 | 1.14 Comm | 0.027638 | 0.027638 | 0.027638 | 0.0 | 3.11 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.06 Other | | 0.08397 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54263 ave 54263 max 54263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54263 Ave neighs/atom = 467.784 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 : 667926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667926 -20.688576 -20.688576 5.17725 -2.9574037 3.5474595 14.941694 -20.688576 0 668000 -20.68859 -20.68859 0.038827292 0.031567303 0.017791217 0.067123356 -20.68859 0 668100 -20.68859 -20.68859 0.00061732594 0.0095894044 -0.0089075134 0.0011700868 -20.68859 0 668200 -20.68859 -20.68859 8.9805638e-07 5.615106e-05 3.4590373e-05 -8.8047264e-05 -20.68859 0 668223 -20.68859 -20.68859 1.8103898e-05 0.00013709872 3.7058441e-05 -0.00011984547 -20.68859 0 Loop time of 0.67484 on 1 procs for 297 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6885757135 -20.6885902498 -20.6885902498 Force two-norm initial, final = 0.0207298 2.54997e-07 Force max component initial, final = 0.0190392 1.74706e-07 Final line search alpha, max atom move = 1 1.74706e-07 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58191 | 0.58191 | 0.58191 | 0.0 | 86.23 Neigh | 0.0040979 | 0.0040979 | 0.0040979 | 0.0 | 0.61 Comm | 0.028695 | 0.028695 | 0.028695 | 0.0 | 4.25 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.06 Other | | 0.05967 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54288 ave 54288 max 54288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54288 Ave neighs/atom = 468 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 : 668223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668223 -20.689122 -20.689122 -2.1658136 1.001015 -1.2936994 -6.2047563 -20.689122 0 668300 -20.689126 -20.689126 -0.086760101 -0.44298855 -0.08496848 0.26767673 -20.689126 0 668400 -20.689126 -20.689126 0.021219602 -0.013184023 0.03499078 0.04185205 -20.689126 0 668500 -20.689126 -20.689126 0.0065889885 0.01050928 0.0094201115 -0.00016242635 -20.689126 0 668600 -20.689126 -20.689126 0.0052572503 0.0055454912 0.0031535632 0.0070726963 -20.689126 0 668700 -20.689126 -20.689126 -0.0011511086 0.0017888239 -0.0013836782 -0.0038584716 -20.689126 0 668800 -20.689126 -20.689126 -0.00040135045 -0.00061714365 -0.0015244434 0.00093753566 -20.689126 0 668900 -20.689126 -20.689126 7.1887905e-05 0.00011255791 6.2154965e-05 4.0950838e-05 -20.689126 0 668929 -20.689126 -20.689126 -6.2029987e-08 8.9952604e-08 -1.481336e-07 -1.2790896e-07 -20.689126 0 Loop time of 1.15347 on 1 procs for 706 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6891223446 -20.6891263788 -20.6891263788 Force two-norm initial, final = 0.0086867 3.47715e-08 Force max component initial, final = 0.00790668 6.35906e-09 Final line search alpha, max atom move = 0.5 3.17953e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99517 | 0.99517 | 0.99517 | 0.0 | 86.28 Neigh | 0.0017858 | 0.0017858 | 0.0017858 | 0.0 | 0.15 Comm | 0.035881 | 0.035881 | 0.035881 | 0.0 | 3.11 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.07 Other | | 0.1197 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54246 ave 54246 max 54246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54246 Ave neighs/atom = 467.638 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 : 668929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668929 -20.691407 -20.691407 -9.4173296 5.1288279 -6.6226726 -26.758144 -20.691407 0 669000 -20.691449 -20.691449 0.52883598 0.22441245 1.0974598 0.26463569 -20.691449 0 669100 -20.691449 -20.691449 0.072904744 0.11776848 0.41823858 -0.31729283 -20.691449 0 669200 -20.69145 -20.69145 0.0025955938 0.034674481 0.056150376 -0.083038076 -20.69145 0 669300 -20.69145 -20.69145 0.043631047 0.077707601 0.10116892 -0.047983376 -20.69145 0 669400 -20.69145 -20.69145 -0.001305204 -0.0018751205 -0.0012565 -0.00078399146 -20.69145 0 669500 -20.69145 -20.69145 -4.1465596e-05 1.7919831e-05 -0.0001999167 5.7600087e-05 -20.69145 0 669600 -20.69145 -20.69145 8.0491542e-05 -5.4188982e-05 0.00017738752 0.00011827608 -20.69145 0 669635 -20.69145 -20.69145 -1.0387212e-08 1.1412329e-08 1.5016253e-07 -1.927365e-07 -20.69145 0 Loop time of 1.1889 on 1 procs for 706 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.691407325 -20.6914495407 -20.6914495407 Force two-norm initial, final = 0.0369637 2.1757e-08 Force max component initial, final = 0.034097 5.04931e-09 Final line search alpha, max atom move = 0.5 2.52465e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97852 | 0.97852 | 0.97852 | 0.0 | 82.31 Neigh | 0.0081382 | 0.0081382 | 0.0081382 | 0.0 | 0.68 Comm | 0.052781 | 0.052781 | 0.052781 | 0.0 | 4.44 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.07 Other | | 0.1484 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54283 ave 54283 max 54283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54283 Ave neighs/atom = 467.957 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 : 669635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669635 -20.695405 -20.695405 -15.502862 9.2232135 -10.640221 -45.09158 -20.695405 0 669700 -20.695527 -20.695527 -0.68236469 -0.76370712 0.65333255 -1.9367195 -20.695527 0 669800 -20.695528 -20.695528 0.063757293 0.18733038 0.15878658 -0.15484509 -20.695528 0 669900 -20.695528 -20.695528 -0.10447797 -0.15411233 -0.13325398 -0.026067587 -20.695528 0 670000 -20.695528 -20.695528 -0.021719406 -0.018393401 -0.022893979 -0.023870839 -20.695528 0 670100 -20.695528 -20.695528 8.2160601e-05 0.00014009667 0.00017160877 -6.5223629e-05 -20.695528 0 670200 -20.695528 -20.695528 -0.00016127734 -0.00024232629 -0.00028594048 4.4434741e-05 -20.695528 0 670300 -20.695528 -20.695528 0.00010215655 0.00012096224 0.00011022312 7.5284284e-05 -20.695528 0 670400 -20.695528 -20.695528 5.8943508e-06 9.8614135e-06 5.2535864e-06 2.5680524e-06 -20.695528 0 670500 -20.695528 -20.695528 4.3950186e-06 4.6825729e-06 8.4891962e-06 1.3286733e-08 -20.695528 0 670582 -20.695528 -20.695528 -6.5653643e-08 -7.7867374e-08 -8.1024928e-08 -3.8068627e-08 -20.695528 0 Loop time of 2.05696 on 1 procs for 947 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6954051395 -20.6955279039 -20.6955279039 Force two-norm initial, final = 0.0623153 2.54762e-10 Force max component initial, final = 0.0574537 1.03225e-10 Final line search alpha, max atom move = 1 1.03225e-10 Iterations, force evaluations = 947 1891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7091 | 1.7091 | 1.7091 | 0.0 | 83.09 Neigh | 0.0075991 | 0.0075991 | 0.0075991 | 0.0 | 0.37 Comm | 0.050035 | 0.050035 | 0.050035 | 0.0 | 2.43 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.05 Other | | 0.2889 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54275 ave 54275 max 54275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54275 Ave neighs/atom = 467.888 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 : 670582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670582 -20.701009 -20.701009 -22.043268 12.353298 -15.776764 -62.706339 -20.701009 0 670600 -20.701212 -20.701212 1.9074248 2.7060877 0.24170889 2.7744778 -20.701212 0 670700 -20.701247 -20.701247 -0.022869394 -0.2593992 0.12968221 0.061108808 -20.701247 0 670800 -20.701247 -20.701247 -0.006975937 -0.00015220798 0.0088510508 -0.029626654 -20.701247 0 670900 -20.701247 -20.701247 0.0034939038 0.011685949 0.0038497831 -0.0050540202 -20.701247 0 670931 -20.701247 -20.701247 -0.00016958628 -0.00024872294 -6.0596651e-05 -0.00019943924 -20.701247 0 Loop time of 0.57756 on 1 procs for 349 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7010088449 -20.7012469611 -20.7012469611 Force two-norm initial, final = 0.0867812 4.84949e-07 Force max component initial, final = 0.0798861 3.16785e-07 Final line search alpha, max atom move = 1 3.16785e-07 Iterations, force evaluations = 349 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4756 | 0.4756 | 0.4756 | 0.0 | 82.35 Neigh | 0.018595 | 0.018595 | 0.018595 | 0.0 | 3.22 Comm | 0.021016 | 0.021016 | 0.021016 | 0.0 | 3.64 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.07 Other | | 0.06185 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54258 ave 54258 max 54258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54258 Ave neighs/atom = 467.741 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670931 -20.70802 -20.70802 -27.269952 15.889376 -20.512891 -77.186341 -20.70802 0 671000 -20.708383 -20.708383 1.0457406 3.107429 -0.42615948 0.45595235 -20.708383 0 671100 -20.708387 -20.708387 0.046133276 0.13390492 -0.046837613 0.051332521 -20.708387 0 671200 -20.708387 -20.708387 0.021201747 0.069533923 0.013294012 -0.019222695 -20.708387 0 671300 -20.708387 -20.708387 0.0024664426 -0.00035014562 -0.0047807721 0.012530246 -20.708387 0 671400 -20.708387 -20.708387 0.0031065334 0.0023944912 0.0018172148 0.005107894 -20.708387 0 671442 -20.708387 -20.708387 -0.00050992262 -0.00088278145 -0.00028633748 -0.00036064893 -20.708387 0 Loop time of 1.31876 on 1 procs for 511 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7080200607 -20.7083867365 -20.7083867365 Force two-norm initial, final = 0.107301 1.31918e-06 Force max component initial, final = 0.0983132 1.12404e-06 Final line search alpha, max atom move = 1 1.12404e-06 Iterations, force evaluations = 511 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0708 | 1.0708 | 1.0708 | 0.0 | 81.20 Neigh | 0.055188 | 0.055188 | 0.055188 | 0.0 | 4.18 Comm | 0.069504 | 0.069504 | 0.069504 | 0.0 | 5.27 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.05 Other | | 0.1224 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54279 ave 54279 max 54279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54279 Ave neighs/atom = 467.922 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 : 671442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671442 -20.71606 -20.71606 -30.724076 19.35375 -24.974837 -86.55114 -20.71606 0 671500 -20.716514 -20.716514 -0.47310044 0.15597202 -0.68853517 -0.88673818 -20.716514 0 671600 -20.716526 -20.716526 -1.2615859 -1.4151778 -1.6230403 -0.74653975 -20.716526 0 671700 -20.716527 -20.716527 1.0808262 1.5214848 0.64965908 1.0713348 -20.716527 0 671800 -20.716528 -20.716528 0.12565125 0.10582604 0.14621269 0.12491503 -20.716528 0 671900 -20.716528 -20.716528 -0.0045409519 -0.011332823 0.019933356 -0.022223389 -20.716528 0 672000 -20.716528 -20.716528 0.0020319727 -0.003393089 0.0057665249 0.0037224821 -20.716528 0 672054 -20.716528 -20.716528 7.860529e-05 0.0001555096 7.7400743e-06 7.2566193e-05 -20.716528 0 Loop time of 1.21941 on 1 procs for 612 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7160597465 -20.7165283725 -20.7165283725 Force two-norm initial, final = 0.121363 3.2795e-07 Force max component initial, final = 0.110213 1.97946e-07 Final line search alpha, max atom move = 1 1.97946e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0067 | 1.0067 | 1.0067 | 0.0 | 82.56 Neigh | 0.058939 | 0.058939 | 0.058939 | 0.0 | 4.83 Comm | 0.046503 | 0.046503 | 0.046503 | 0.0 | 3.81 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.06 Other | | 0.1063 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54285 ave 54285 max 54285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54285 Ave neighs/atom = 467.974 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 : 672054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672054 -20.724418 -20.724418 -31.178594 23.503958 -28.631053 -88.408688 -20.724418 0 672100 -20.724892 -20.724892 -4.0032468 -3.1939118 -4.1525754 -4.6632532 -20.724892 0 672200 -20.724912 -20.724912 0.36616878 1.148234 0.20275424 -0.25248191 -20.724912 0 672300 -20.724913 -20.724913 -0.42750347 -0.64232325 -0.037925815 -0.60226135 -20.724913 0 672400 -20.724913 -20.724913 -0.063530845 -0.20380686 -0.030601987 0.043816311 -20.724913 0 672500 -20.724913 -20.724913 0.0011524795 0.0040997298 0.0027736918 -0.0034159832 -20.724913 0 672600 -20.724913 -20.724913 0.00073565729 0.0027777118 -0.0014733832 0.00090264325 -20.724913 0 672700 -20.724913 -20.724913 -3.6546334e-05 -0.00015843144 9.7534552e-05 -4.8742112e-05 -20.724913 0 672800 -20.724913 -20.724913 9.0872028e-06 2.9471812e-05 1.2222611e-05 -1.4432815e-05 -20.724913 0 672900 -20.724913 -20.724913 3.5369175e-08 1.006855e-07 -1.2014176e-07 1.2556379e-07 -20.724913 0 672962 -20.724913 -20.724913 5.5616123e-09 -1.732949e-10 -1.3390579e-08 3.024871e-08 -20.724913 0 Loop time of 1.57791 on 1 procs for 908 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7244175284 -20.7249134841 -20.7249134841 Force two-norm initial, final = 0.126109 5.363e-11 Force max component initial, final = 0.112547 3.851e-11 Final line search alpha, max atom move = 1 3.851e-11 Iterations, force evaluations = 908 1815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2879 | 1.2879 | 1.2879 | 0.0 | 81.62 Neigh | 0.026545 | 0.026545 | 0.026545 | 0.0 | 1.68 Comm | 0.092602 | 0.092602 | 0.092602 | 0.0 | 5.87 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.02 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.07 Other | | 0.1696 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54321 ave 54321 max 54321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54321 Ave neighs/atom = 468.284 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 : 672962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672962 -20.731928 -20.731928 -26.876693 27.482784 -31.361467 -76.751397 -20.731928 0 673000 -20.732283 -20.732283 3.1370126 8.7708027 -2.8232619 3.4634971 -20.732283 0 673100 -20.732316 -20.732316 1.6116262 2.6054602 -0.18792453 2.4173429 -20.732316 0 673200 -20.732317 -20.732317 -0.36404014 -0.28993486 -0.14607594 -0.65610963 -20.732317 0 673300 -20.732317 -20.732317 0.027334283 0.13355506 -0.10011817 0.048565965 -20.732317 0 673400 -20.732317 -20.732317 -0.0099728891 -0.0031493887 -0.0043816 -0.022387679 -20.732317 0 673500 -20.732317 -20.732317 -0.0069919125 -0.0078900332 -0.008189007 -0.0048966974 -20.732317 0 673600 -20.732317 -20.732317 -0.0031460851 -0.0074973439 -0.0062122051 0.0042712937 -20.732317 0 673649 -20.732317 -20.732317 -5.4440958e-06 -1.3434442e-05 -7.192579e-05 6.9027944e-05 -20.732317 0 Loop time of 1.00282 on 1 procs for 687 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 = -20.7319278731 -20.7323170048 -20.7323170048 Force two-norm initial, final = 0.114717 5.49624e-07 Force max component initial, final = 0.0976799 1.20255e-07 Final line search alpha, max atom move = 0.5 6.01276e-08 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82845 | 0.82845 | 0.82845 | 0.0 | 82.61 Neigh | 0.039871 | 0.039871 | 0.039871 | 0.0 | 3.98 Comm | 0.03612 | 0.03612 | 0.03612 | 0.0 | 3.60 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.08 Other | | 0.09744 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54321 ave 54321 max 54321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54321 Ave neighs/atom = 468.284 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 : 673649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673649 -20.736894 -20.736894 -17.652062 30.47528 -32.319001 -51.112467 -20.736894 0 673700 -20.737068 -20.737068 -0.74881874 -0.44244787 -0.67343287 -1.1305755 -20.737068 0 673800 -20.737072 -20.737072 -0.20039364 0.045895772 -0.15909004 -0.48798665 -20.737072 0 673900 -20.737072 -20.737072 -0.17193627 -0.33117963 -0.26072826 0.076099091 -20.737072 0 674000 -20.737073 -20.737073 -0.12328576 -0.059569789 -0.25956428 -0.05072322 -20.737073 0 674100 -20.737073 -20.737073 -0.025098231 -0.07449433 -0.015583052 0.014782688 -20.737073 0 674200 -20.737073 -20.737073 0.037575431 0.046582916 -0.0033302227 0.069473599 -20.737073 0 674300 -20.737073 -20.737073 -0.027851248 -0.048816124 0.013126918 -0.047864539 -20.737073 0 674400 -20.737073 -20.737073 0.00032618927 -0.00094389691 0.0011052467 0.000817218 -20.737073 0 674500 -20.737073 -20.737073 -5.4545374e-06 -7.751095e-07 -3.9178846e-06 -1.1670618e-05 -20.737073 0 674520 -20.737073 -20.737073 1.8890031e-06 2.4309639e-06 2.9293749e-07 2.943108e-06 -20.737073 0 Loop time of 2.19768 on 1 procs for 871 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7368944651 -20.7370726709 -20.7370726709 Force two-norm initial, final = 0.0882271 8.84131e-09 Force max component initial, final = 0.0650346 3.74495e-09 Final line search alpha, max atom move = 1 3.74495e-09 Iterations, force evaluations = 871 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.922 | 1.922 | 1.922 | 0.0 | 87.45 Neigh | 0.016545 | 0.016545 | 0.016545 | 0.0 | 0.75 Comm | 0.068321 | 0.068321 | 0.068321 | 0.0 | 3.11 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.0011816 | 0.0011816 | 0.0011816 | 0.0 | 0.05 Other | | 0.1894 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54417 ave 54417 max 54417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54417 Ave neighs/atom = 469.112 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 : 674520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674520 -20.737393 -20.737393 -0.84184077 32.488644 -30.430492 -4.5836748 -20.737393 0 674600 -20.737415 -20.737415 -0.37084647 -0.51805633 -0.43606371 -0.15841938 -20.737415 0 674700 -20.737416 -20.737416 -0.69845659 -0.89794535 -0.23838604 -0.95903837 -20.737416 0 674800 -20.737416 -20.737416 0.010988436 0.027193085 0.011483149 -0.0057109279 -20.737416 0 674900 -20.737416 -20.737416 2.9282122e-05 -0.0004881494 0.00048623468 8.9761094e-05 -20.737416 0 675000 -20.737416 -20.737416 0.0002036147 -0.0004072034 0.00086883441 0.00014921308 -20.737416 0 675100 -20.737416 -20.737416 0.00053480661 0.00083413871 0.0002451813 0.00052509981 -20.737416 0 675200 -20.737416 -20.737416 4.4822102e-05 -0.00010123648 0.00015700995 7.8692839e-05 -20.737416 0 675230 -20.737416 -20.737416 3.6574282e-08 5.1276839e-06 -5.0708659e-06 5.290484e-08 -20.737416 0 Loop time of 1.682 on 1 procs for 710 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7373925759 -20.7374163905 -20.7374163905 Force two-norm initial, final = 0.057244 8.02612e-08 Force max component initial, final = 0.0413319 1.73064e-08 Final line search alpha, max atom move = 0.5 8.65321e-09 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.448 | 1.448 | 1.448 | 0.0 | 86.09 Neigh | 0.0025182 | 0.0025182 | 0.0025182 | 0.0 | 0.15 Comm | 0.05776 | 0.05776 | 0.05776 | 0.0 | 3.43 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.05 Other | | 0.1726 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54481 ave 54481 max 54481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54481 Ave neighs/atom = 469.664 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 : 675230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675230 -20.732097 -20.732097 21.075633 31.790923 -25.454963 56.890939 -20.732097 0 675300 -20.732303 -20.732303 -2.4127061 -9.1543524 -1.6661986 3.5824328 -20.732303 0 675400 -20.732305 -20.732305 -0.026565513 0.13257059 -0.076829827 -0.1354373 -20.732305 0 675500 -20.732305 -20.732305 -0.045498893 -0.050622578 -0.062510871 -0.023363231 -20.732305 0 675600 -20.732305 -20.732305 0.00014491362 -0.00029191659 -0.00089008989 0.0016167473 -20.732305 0 675700 -20.732305 -20.732305 0.0043839298 0.0023925524 0.0064413798 0.0043178572 -20.732305 0 675800 -20.732305 -20.732305 0.00068368235 0.0014106396 0.00026551041 0.00037489708 -20.732305 0 675900 -20.732305 -20.732305 -2.7060496e-05 0.00016904552 -0.00016424488 -8.5982124e-05 -20.732305 0 675937 -20.732305 -20.732305 -9.0750378e-07 -9.8950701e-07 -7.6732786e-07 -9.6567646e-07 -20.732305 0 Loop time of 1.19345 on 1 procs for 707 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7320965851 -20.7323046683 -20.7323046683 Force two-norm initial, final = 0.091662 7.02772e-08 Force max component initial, final = 0.0723758 1.47995e-08 Final line search alpha, max atom move = 0.5 7.39977e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99161 | 0.99161 | 0.99161 | 0.0 | 83.09 Neigh | 0.0053174 | 0.0053174 | 0.0053174 | 0.0 | 0.45 Comm | 0.035162 | 0.035162 | 0.035162 | 0.0 | 2.95 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.06 Other | | 0.1604 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54488 ave 54488 max 54488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54488 Ave neighs/atom = 469.724 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 : 675937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675937 -20.721269 -20.721269 42.949191 27.665189 -18.557573 119.73996 -20.721269 0 676000 -20.72205 -20.72205 -2.1451191 -1.8187465 -2.0427118 -2.573899 -20.72205 0 676100 -20.722071 -20.722071 0.32929553 0.04430237 0.13489739 0.80868682 -20.722071 0 676200 -20.722072 -20.722072 0.28235168 0.53798558 0.32005096 -0.010981509 -20.722072 0 676300 -20.722072 -20.722072 0.042159559 0.027649926 0.033473747 0.065355005 -20.722072 0 676400 -20.722072 -20.722072 0.071950416 0.16681708 0.15170521 -0.10267104 -20.722072 0 676500 -20.722072 -20.722072 -0.014326308 -0.020148701 -0.02414316 0.0013129378 -20.722072 0 676600 -20.722072 -20.722072 0.01158658 0.018317684 0.024681132 -0.0082390764 -20.722072 0 676700 -20.722072 -20.722072 -0.0014353692 0.0021869878 0.0025241638 -0.0090172592 -20.722072 0 676800 -20.722072 -20.722072 -0.0024907971 -0.008817889 -0.0021914501 0.0035369478 -20.722072 0 676900 -20.722072 -20.722072 0.0038964113 0.0035411199 0.0052090945 0.0029390196 -20.722072 0 676994 -20.722072 -20.722072 -1.9928086e-06 -5.1521366e-06 5.4391201e-07 -1.3702011e-06 -20.722072 0 Loop time of 2.43456 on 1 procs for 1057 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7212692813 -20.7220720277 -20.7220720277 Force two-norm initial, final = 0.164258 3.41053e-07 Force max component initial, final = 0.152356 7.61466e-08 Final line search alpha, max atom move = 0.5 3.80733e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9753 | 1.9753 | 1.9753 | 0.0 | 81.14 Neigh | 0.12718 | 0.12718 | 0.12718 | 0.0 | 5.22 Comm | 0.077036 | 0.077036 | 0.077036 | 0.0 | 3.16 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.05 Other | | 0.2535 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54468 ave 54468 max 54468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54468 Ave neighs/atom = 469.552 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 : 676994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676994 -20.706759 -20.706759 59.506143 20.2219 -11.500276 169.7968 -20.706759 0 677000 -20.707777 -20.707777 -12.21002 2.1566801 -16.856251 -21.930488 -20.707777 0 677100 -20.708266 -20.708266 0.11536074 1.786997 -1.7306249 0.28971016 -20.708266 0 677200 -20.708267 -20.708267 -0.00158523 -0.0094908595 0.083561511 -0.078826342 -20.708267 0 677300 -20.708267 -20.708267 -0.00081260872 0.0097783107 -0.011703962 -0.00051217469 -20.708267 0 677400 -20.708267 -20.708267 -0.00019838934 -0.00092332592 -0.00060237301 0.00093053091 -20.708267 0 677487 -20.708267 -20.708267 -0.0010040615 -0.0013048909 -0.0010364472 -0.00067084628 -20.708267 0 Loop time of 1.05488 on 1 procs for 493 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7067591087 -20.708267275 -20.708267275 Force two-norm initial, final = 0.22678 2.3118e-06 Force max component initial, final = 0.21612 1.66177e-06 Final line search alpha, max atom move = 1 1.66177e-06 Iterations, force evaluations = 493 985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85116 | 0.85116 | 0.85116 | 0.0 | 80.69 Neigh | 0.052471 | 0.052471 | 0.052471 | 0.0 | 4.97 Comm | 0.041241 | 0.041241 | 0.041241 | 0.0 | 3.91 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.05 Other | | 0.1093 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54457 ave 54457 max 54457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54457 Ave neighs/atom = 469.457 Neighbor list builds = 35 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677487 -20.690823 -20.690823 68.528375 11.658403 -5.7081038 199.63483 -20.690823 0 677500 -20.692428 -20.692428 8.2844692 -1.7434315 21.966189 4.6306505 -20.692428 0 677600 -20.692796 -20.692796 -0.14156508 -1.3064852 0.39982336 0.48196663 -20.692796 0 677700 -20.6928 -20.6928 -0.1535837 -0.12708184 -0.17157342 -0.16209583 -20.6928 0 677800 -20.6928 -20.6928 -0.027613019 -0.028040148 -0.012766664 -0.042032246 -20.6928 0 677900 -20.6928 -20.6928 -0.0015709571 -0.0077037755 0.0031637721 -0.00017286778 -20.6928 0 678000 -20.6928 -20.6928 -2.5018506e-05 4.2423381e-05 0.00010055453 -0.00021803343 -20.6928 0 678100 -20.6928 -20.6928 -1.3750923e-07 4.7266859e-07 -7.9725124e-07 -8.7945041e-08 -20.6928 0 678200 -20.6928 -20.6928 -3.1661217e-09 6.4051376e-08 -6.3382904e-08 -1.0166837e-08 -20.6928 0 678300 -20.6928 -20.6928 -1.1523813e-07 -1.366512e-08 -1.627326e-07 -1.6931666e-07 -20.6928 0 678354 -20.6928 -20.6928 -3.5615686e-08 -5.2527458e-08 -1.5936579e-08 -3.8383021e-08 -20.6928 0 Loop time of 1.90524 on 1 procs for 867 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6908233964 -20.6927996024 -20.6927996024 Force two-norm initial, final = 0.264598 8.83764e-11 Force max component initial, final = 0.254216 6.69327e-11 Final line search alpha, max atom move = 1 6.69327e-11 Iterations, force evaluations = 867 1731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.55 | 1.55 | 1.55 | 0.0 | 81.35 Neigh | 0.08897 | 0.08897 | 0.08897 | 0.0 | 4.67 Comm | 0.06818 | 0.06818 | 0.06818 | 0.0 | 3.58 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.01 Modify | 0.0012066 | 0.0012066 | 0.0012066 | 0.0 | 0.06 Other | | 0.1966 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54481 ave 54481 max 54481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54481 Ave neighs/atom = 469.664 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 : 678354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678354 -20.675166 -20.675166 69.477922 3.73503 -2.2573679 206.9561 -20.675166 0 678400 -20.67717 -20.67717 -1.7464865 -2.2472988 -1.0699002 -1.9222606 -20.67717 0 678500 -20.677241 -20.677241 -0.39285439 -0.16807508 -0.64983204 -0.36065605 -20.677241 0 678600 -20.677242 -20.677242 0.20287407 0.073458694 0.16973646 0.36542704 -20.677242 0 678700 -20.677242 -20.677242 -0.021310139 -0.029768202 -0.0050934612 -0.029068754 -20.677242 0 678800 -20.677242 -20.677242 5.0448681e-05 -0.0012643999 -0.000173757 0.0015895029 -20.677242 0 678888 -20.677242 -20.677242 -1.0017761e-06 -1.0807882e-06 -6.0935228e-07 -1.3151877e-06 -20.677242 0 Loop time of 1.04408 on 1 procs for 534 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6751656637 -20.6772419978 -20.6772419978 Force two-norm initial, final = 0.273736 2.7973e-09 Force max component initial, final = 0.263683 1.67557e-09 Final line search alpha, max atom move = 1 1.67557e-09 Iterations, force evaluations = 534 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8174 | 0.8174 | 0.8174 | 0.0 | 78.29 Neigh | 0.059748 | 0.059748 | 0.059748 | 0.0 | 5.72 Comm | 0.065344 | 0.065344 | 0.065344 | 0.0 | 6.26 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.07 Other | | 0.1007 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54455 ave 54455 max 54455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54455 Ave neighs/atom = 469.44 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 : 678888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678888 -20.660706 -20.660706 65.895832 -2.518273 -0.10424867 200.31002 -20.660706 0 678900 -20.662254 -20.662254 -1.6992522 -4.5075009 8.7296502 -9.3199059 -20.662254 0 679000 -20.662609 -20.662609 -1.0155684 -2.9150171 3.0852083 -3.2168964 -20.662609 0 679100 -20.662615 -20.662615 0.03040376 0.11260284 0.079871499 -0.10126306 -20.662615 0 679200 -20.662615 -20.662615 -0.11524473 0.040391754 -0.28998613 -0.096139803 -20.662615 0 679300 -20.662615 -20.662615 0.003436905 -0.0010654855 0.0045922878 0.0067839125 -20.662615 0 679400 -20.662615 -20.662615 -0.00088663959 -0.00017477516 -0.00096923892 -0.0015159047 -20.662615 0 679408 -20.662615 -20.662615 0.00069166747 0.0011098266 0.00051895223 0.00044622361 -20.662615 0 Loop time of 1.06481 on 1 procs for 520 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6607056555 -20.6626150606 -20.6626150606 Force two-norm initial, final = 0.264737 1.81062e-06 Force max component initial, final = 0.255362 1.41581e-06 Final line search alpha, max atom move = 1 1.41581e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83907 | 0.83907 | 0.83907 | 0.0 | 78.80 Neigh | 0.048493 | 0.048493 | 0.048493 | 0.0 | 4.55 Comm | 0.075768 | 0.075768 | 0.075768 | 0.0 | 7.12 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.06 Other | | 0.1007 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54439 ave 54439 max 54439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54439 Ave neighs/atom = 469.302 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 : 679408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679408 -20.647853 -20.647853 60.431775 -5.2470136 1.4271461 185.11519 -20.647853 0 679500 -20.64945 -20.64945 -13.266 -2.5961832 -16.932673 -20.269144 -20.64945 0 679600 -20.649462 -20.649462 -0.42811518 0.041863269 -1.3852775 0.059068669 -20.649462 0 679700 -20.649462 -20.649462 -0.10828229 -0.57366239 0.31117728 -0.062361767 -20.649462 0 679800 -20.649462 -20.649462 -0.0024069107 0.018924465 -0.018875308 -0.0072698891 -20.649462 0 679900 -20.649462 -20.649462 -0.0019629851 -0.0049826145 -0.00080084465 -0.00010549613 -20.649462 0 680000 -20.649462 -20.649462 -9.7294576e-06 -1.1592425e-05 1.6329452e-05 -3.39254e-05 -20.649462 0 680100 -20.649462 -20.649462 -3.317258e-07 5.4290656e-07 -2.0408774e-07 -1.3339962e-06 -20.649462 0 680114 -20.649462 -20.649462 -9.3449032e-09 2.4715912e-09 -3.9695463e-08 9.1891628e-09 -20.649462 0 Loop time of 1.87811 on 1 procs for 706 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.647853063 -20.6494622051 -20.6494622051 Force two-norm initial, final = 0.244541 1.62539e-09 Force max component initial, final = 0.236126 3.77967e-10 Final line search alpha, max atom move = 0.5 1.88984e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5071 | 1.5071 | 1.5071 | 0.0 | 80.25 Neigh | 0.081709 | 0.081709 | 0.081709 | 0.0 | 4.35 Comm | 0.040981 | 0.040981 | 0.040981 | 0.0 | 2.18 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.04 Other | | 0.2473 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54360 ave 54360 max 54360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54360 Ave neighs/atom = 468.621 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 : 680114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680114 -20.646795 -20.646795 11.249248 2.5976951 -3.2200657 34.370115 -20.646795 0 680200 -20.646856 -20.646856 0.48338359 0.81340888 0.12983296 0.50690893 -20.646856 0 680300 -20.646856 -20.646856 0.34226975 0.40699612 0.28657547 0.33323765 -20.646856 0 680400 -20.646856 -20.646856 0.051084008 -0.096574115 0.16008135 0.089744787 -20.646856 0 680500 -20.646857 -20.646857 0.00026954098 -0.0040551685 0.0017113977 0.0031523937 -20.646857 0 680600 -20.646857 -20.646857 -0.0012148509 0.0024457216 0.00087352779 -0.006963802 -20.646857 0 680700 -20.646857 -20.646857 0.0019201805 0.0026533005 0.0022939028 0.00081333836 -20.646857 0 680800 -20.646857 -20.646857 0.00015968096 -0.00010115132 3.0126995e-05 0.00055006719 -20.646857 0 680900 -20.646857 -20.646857 6.5601928e-07 1.1717669e-05 -4.1707142e-06 -5.5788965e-06 -20.646857 0 681000 -20.646857 -20.646857 -1.8341221e-07 1.2337716e-07 -7.9654082e-07 1.2292703e-07 -20.646857 0 681029 -20.646857 -20.646857 3.0166878e-08 1.3705929e-08 7.4946625e-10 7.6045237e-08 -20.646857 0 Loop time of 1.37375 on 1 procs for 915 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 = -20.6467948549 -20.6468566544 -20.6468566544 Force two-norm initial, final = 0.0456827 1.05511e-10 Force max component initial, final = 0.0438651 9.7053e-11 Final line search alpha, max atom move = 1 9.7053e-11 Iterations, force evaluations = 915 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1284 | 1.1284 | 1.1284 | 0.0 | 82.14 Neigh | 0.014728 | 0.014728 | 0.014728 | 0.0 | 1.07 Comm | 0.073341 | 0.073341 | 0.073341 | 0.0 | 5.34 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.07 Other | | 0.156 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54368 ave 54368 max 54368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54368 Ave neighs/atom = 468.69 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 : 681029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681029 -20.634149 -20.634149 52.614887 -7.2633774 1.039537 164.0685 -20.634149 0 681100 -20.635403 -20.635403 -0.81578851 -1.6536174 0.40279596 -1.1965441 -20.635403 0 681200 -20.635417 -20.635417 -0.15864584 -0.40276965 -0.10759564 0.034427768 -20.635417 0 681300 -20.635417 -20.635417 0.13747924 0.0745559 0.397409 -0.059527172 -20.635417 0 681400 -20.635418 -20.635418 0.27816272 0.47307694 0.095629605 0.26578162 -20.635418 0 681500 -20.635418 -20.635418 -0.004375833 -0.0028595297 -0.0032144317 -0.0070535375 -20.635418 0 681600 -20.635418 -20.635418 -0.00023122124 -0.00019678854 -0.00017418201 -0.00032269316 -20.635418 0 681700 -20.635418 -20.635418 -2.6133746e-06 -3.4341932e-07 -8.0967527e-06 6.0004839e-07 -20.635418 0 681735 -20.635418 -20.635418 6.7509966e-10 -4.7819603e-10 3.9767621e-09 -1.4732671e-09 -20.635418 0 Loop time of 1.37835 on 1 procs for 706 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6341494029 -20.6354175254 -20.6354175254 Force two-norm initial, final = 0.216795 4.84633e-10 Force max component initial, final = 0.209417 8.68468e-11 Final line search alpha, max atom move = 0.5 4.34234e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0875 | 1.0875 | 1.0875 | 0.0 | 78.90 Neigh | 0.080749 | 0.080749 | 0.080749 | 0.0 | 5.86 Comm | 0.059363 | 0.059363 | 0.059363 | 0.0 | 4.31 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.06 Other | | 0.1498 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54294 ave 54294 max 54294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54294 Ave neighs/atom = 468.052 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 : 681735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681735 -20.624837 -20.624837 44.02529 -8.5097286 1.1428656 139.44273 -20.624837 0 681800 -20.625748 -20.625748 -0.72642674 -0.38664042 -3.4859139 1.6932741 -20.625748 0 681900 -20.625764 -20.625764 -0.32953712 -0.43634181 -0.28760999 -0.26465956 -20.625764 0 682000 -20.625766 -20.625766 -0.17124368 -0.26359823 -0.050473427 -0.19965939 -20.625766 0 682100 -20.625766 -20.625766 8.1231311e-05 -0.0005537121 0.00047167369 0.00032573234 -20.625766 0 682200 -20.625766 -20.625766 -0.00030990559 -0.00069075861 0.00046417876 -0.00070313693 -20.625766 0 682300 -20.625766 -20.625766 -3.4735876e-05 -6.7323398e-05 -0.00013001058 9.312635e-05 -20.625766 0 682400 -20.625766 -20.625766 1.181617e-05 1.8265012e-05 8.7467796e-06 8.436718e-06 -20.625766 0 682441 -20.625766 -20.625766 8.7074546e-09 4.6168222e-07 1.4984548e-07 -5.8540534e-07 -20.625766 0 Loop time of 1.51826 on 1 procs for 706 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6248374345 -20.6257657202 -20.6257657202 Force two-norm initial, final = 0.1844 1.01722e-08 Force max component initial, final = 0.178073 2.30879e-09 Final line search alpha, max atom move = 0.5 1.1544e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2962 | 1.2962 | 1.2962 | 0.0 | 85.37 Neigh | 0.028072 | 0.028072 | 0.028072 | 0.0 | 1.85 Comm | 0.050614 | 0.050614 | 0.050614 | 0.0 | 3.33 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.06 Other | | 0.1423 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54258 ave 54258 max 54258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54258 Ave neighs/atom = 467.741 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682441 -20.6172 -20.6172 36.160855 -8.2507555 1.5388063 115.19451 -20.6172 0 682500 -20.617818 -20.617818 -6.5946009 -2.7699599 -6.8280359 -10.185807 -20.617818 0 682600 -20.617841 -20.617841 -0.0098061797 -0.08305619 0.051636094 0.002001556 -20.617841 0 682700 -20.617841 -20.617841 -0.0048854407 -0.052151913 0.049676561 -0.01218097 -20.617841 0 682800 -20.617841 -20.617841 -0.0007614208 -0.0002910853 -0.00020350848 -0.0017896686 -20.617841 0 682900 -20.617841 -20.617841 0.00020160244 0.00018095033 0.00025192695 0.00017193005 -20.617841 0 683000 -20.617841 -20.617841 -1.191284e-06 -5.6716031e-06 -6.9779734e-07 2.7955485e-06 -20.617841 0 683100 -20.617841 -20.617841 -1.4264277e-07 6.7644845e-07 -7.0135755e-07 -4.0301922e-07 -20.617841 0 683189 -20.617841 -20.617841 2.5550854e-07 3.0547007e-08 6.1387299e-08 6.7459131e-07 -20.617841 0 Loop time of 1.55714 on 1 procs for 748 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6171995738 -20.617841009 -20.617841009 Force two-norm initial, final = 0.152416 1.17251e-09 Force max component initial, final = 0.14717 8.61847e-10 Final line search alpha, max atom move = 1 8.61847e-10 Iterations, force evaluations = 748 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2885 | 1.2885 | 1.2885 | 0.0 | 82.75 Neigh | 0.050721 | 0.050721 | 0.050721 | 0.0 | 3.26 Comm | 0.088902 | 0.088902 | 0.088902 | 0.0 | 5.71 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.05 Other | | 0.128 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54250 ave 54250 max 54250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54250 Ave neighs/atom = 467.672 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 : 683189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683189 -20.61116 -20.61116 28.231692 -7.7362869 1.2154891 91.215874 -20.61116 0 683200 -20.611488 -20.611488 1.9758451 1.4214918 3.1859877 1.3200558 -20.611488 0 683300 -20.611569 -20.611569 -0.059654131 0.28834328 -1.421313 0.95400734 -20.611569 0 683400 -20.61157 -20.61157 0.46302832 0.75078266 0.048891218 0.58941109 -20.61157 0 683500 -20.61157 -20.61157 0.042027946 0.38992762 -0.29786616 0.034022383 -20.61157 0 683600 -20.61157 -20.61157 0.0042571334 0.001524022 0.011611835 -0.00036445668 -20.61157 0 683700 -20.61157 -20.61157 0.010778089 0.00235036 0.016301009 0.013682898 -20.61157 0 683800 -20.61157 -20.61157 -1.7843529e-06 -7.5593325e-06 -3.8846385e-06 6.0909121e-06 -20.61157 0 683895 -20.61157 -20.61157 -6.8811354e-09 -6.2203933e-08 1.3361968e-07 -9.2059154e-08 -20.61157 0 Loop time of 1.39497 on 1 procs for 706 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.611160219 -20.611570179 -20.611570179 Force two-norm initial, final = 0.120804 5.09787e-09 Force max component initial, final = 0.116578 1.18624e-09 Final line search alpha, max atom move = 0.5 5.9312e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2069 | 1.2069 | 1.2069 | 0.0 | 86.52 Neigh | 0.022585 | 0.022585 | 0.022585 | 0.0 | 1.62 Comm | 0.036707 | 0.036707 | 0.036707 | 0.0 | 2.63 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.06 Other | | 0.1278 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54219 ave 54219 max 54219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54219 Ave neighs/atom = 467.405 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 : 683895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683895 -20.606638 -20.606638 21.081261 -6.0417375 0.78373563 68.501786 -20.606638 0 683900 -20.606775 -20.606775 -54.100729 -52.388819 -48.077148 -61.83622 -20.606775 0 684000 -20.606871 -20.606871 0.028308449 -0.38941705 -0.20664435 0.68098675 -20.606871 0 684100 -20.606872 -20.606872 0.014504178 0.023607615 0.014742795 0.0051621254 -20.606872 0 684200 -20.606872 -20.606872 0.0095094962 0.0216752 0.011923708 -0.0050704188 -20.606872 0 684300 -20.606872 -20.606872 0.0018515779 -0.0091975311 0.012991287 0.001760978 -20.606872 0 684400 -20.606872 -20.606872 2.3305272e-05 0.00010257548 -0.00013319705 0.00010053739 -20.606872 0 684500 -20.606872 -20.606872 0.00010527716 0.00011255009 0.00019279153 1.0489847e-05 -20.606872 0 684600 -20.606872 -20.606872 -1.258887e-09 -5.2535815e-09 4.2593659e-09 -2.7824453e-09 -20.606872 0 684661 -20.606872 -20.606872 1.5398033e-06 1.8203091e-06 1.2517501e-06 1.5473506e-06 -20.606872 0 Loop time of 1.23985 on 1 procs for 766 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6066379046 -20.6068717524 -20.6068717524 Force two-norm initial, final = 0.0907253 3.50134e-09 Force max component initial, final = 0.0875744 2.3277e-09 Final line search alpha, max atom move = 1 2.3277e-09 Iterations, force evaluations = 766 1531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0453 | 1.0453 | 1.0453 | 0.0 | 84.31 Neigh | 0.018891 | 0.018891 | 0.018891 | 0.0 | 1.52 Comm | 0.041148 | 0.041148 | 0.041148 | 0.0 | 3.32 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.07 Other | | 0.1334 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54206 ave 54206 max 54206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54206 Ave neighs/atom = 467.293 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684661 -20.603575 -20.603575 13.558917 -4.9704111 0.081181765 45.56598 -20.603575 0 684700 -20.603677 -20.603677 -1.266446 -1.9586788 -0.7077727 -1.1328865 -20.603677 0 684800 -20.603683 -20.603683 -0.27354132 -0.18049484 -0.18811545 -0.45201368 -20.603683 0 684900 -20.603683 -20.603683 -0.0019006397 -0.0037621335 0.00077221535 -0.0027120009 -20.603683 0 685000 -20.603683 -20.603683 -0.00045125709 -0.00022466251 5.5807779e-05 -0.0011849166 -20.603683 0 685016 -20.603683 -20.603683 -7.3476315e-07 4.4436913e-08 -1.1350781e-06 -1.1136482e-06 -20.603683 0 Loop time of 0.518833 on 1 procs for 355 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 = -20.6035754592 -20.603683437 -20.603683437 Force two-norm initial, final = 0.0605197 8.80529e-08 Force max component initial, final = 0.0582659 1.87076e-08 Final line search alpha, max atom move = 0.5 9.3538e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4376 | 0.4376 | 0.4376 | 0.0 | 84.34 Neigh | 0.008575 | 0.008575 | 0.008575 | 0.0 | 1.65 Comm | 0.018751 | 0.018751 | 0.018751 | 0.0 | 3.61 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.08 Other | | 0.05343 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54154 ave 54154 max 54154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54154 Ave neighs/atom = 466.845 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 : 685016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685016 -20.601925 -20.601925 7.9248415 -1.6500871 0.40979878 25.014813 -20.601925 0 685100 -20.601957 -20.601957 0.23588195 0.5712155 -0.57669326 0.71312363 -20.601957 0 685200 -20.601958 -20.601958 0.10666825 0.38731387 0.18902204 -0.25633115 -20.601958 0 685300 -20.601958 -20.601958 0.076168762 -0.14640863 0.18856975 0.18634517 -20.601958 0 685400 -20.601958 -20.601958 -0.02525022 -0.029160099 -0.017861785 -0.028728777 -20.601958 0 685500 -20.601958 -20.601958 9.1046521e-05 9.4141392e-05 0.00012684377 5.2154406e-05 -20.601958 0 685600 -20.601958 -20.601958 -4.0469983e-06 -1.6880747e-05 -4.2188514e-06 8.9586035e-06 -20.601958 0 685700 -20.601958 -20.601958 -8.1284412e-08 -1.6604618e-07 1.7053847e-07 -2.4834553e-07 -20.601958 0 685722 -20.601958 -20.601958 4.1146109e-10 9.8999909e-10 2.6257777e-10 -1.8193599e-11 -20.601958 0 Loop time of 1.37129 on 1 procs for 706 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6019249226 -20.6019584812 -20.6019584812 Force two-norm initial, final = 0.0331155 4.76696e-11 Force max component initial, final = 0.0319916 1.14611e-11 Final line search alpha, max atom move = 0.5 5.73055e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2054 | 1.2054 | 1.2054 | 0.0 | 87.90 Neigh | 0.0071797 | 0.0071797 | 0.0071797 | 0.0 | 0.52 Comm | 0.037175 | 0.037175 | 0.037175 | 0.0 | 2.71 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.06 Other | | 0.1206 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54155 ave 54155 max 54155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54155 Ave neighs/atom = 466.853 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 : 685722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685722 -20.601669 -20.601669 1.6075381 0.21606409 0.23509017 4.37146 -20.601669 0 685800 -20.601671 -20.601671 -0.043481382 -0.15222581 0.015901072 0.005880591 -20.601671 0 685900 -20.601671 -20.601671 -0.018523976 0.023421568 -0.047972232 -0.031021262 -20.601671 0 686000 -20.601671 -20.601671 -0.012951961 -0.019403237 -0.0025842006 -0.016868445 -20.601671 0 686100 -20.601671 -20.601671 -0.013335897 -0.015187351 -0.010909607 -0.013910733 -20.601671 0 686200 -20.601671 -20.601671 0.00012697735 -0.00043692707 0.00016736927 0.00065048985 -20.601671 0 686300 -20.601671 -20.601671 0.00019872506 0.00021810762 0.00028372169 9.4345872e-05 -20.601671 0 686400 -20.601671 -20.601671 -6.2743521e-06 -1.0176797e-05 1.9490954e-06 -1.0595354e-05 -20.601671 0 686500 -20.601671 -20.601671 1.729636e-08 4.3506717e-07 2.578443e-07 -6.4102239e-07 -20.601671 0 686600 -20.601671 -20.601671 -3.2189421e-09 5.3826537e-08 -3.9282372e-08 -2.4200991e-08 -20.601671 0 686700 -20.601671 -20.601671 -7.6514279e-09 -6.454713e-09 -9.5771326e-09 -6.9224383e-09 -20.601671 0 686765 -20.601671 -20.601671 2.1239274e-10 1.8717418e-10 2.225108e-10 2.2749323e-10 -20.601671 0 Loop time of 2.14702 on 1 procs for 1043 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6016689083 -20.6016714603 -20.6016714603 Force two-norm initial, final = 0.00605566 5.30611e-13 Force max component initial, final = 0.00559118 2.90969e-13 Final line search alpha, max atom move = 1 2.90969e-13 Iterations, force evaluations = 1043 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8066 | 1.8066 | 1.8066 | 0.0 | 84.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056047 | 0.056047 | 0.056047 | 0.0 | 2.61 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0012379 | 0.0012379 | 0.0012379 | 0.0 | 0.06 Other | | 0.2829 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54136 ave 54136 max 54136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54136 Ave neighs/atom = 466.69 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 : 686765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686765 -20.6028 -20.6028 -4.7892578 1.586043 -0.34366038 -15.610156 -20.6028 0 686800 -20.602815 -20.602815 0.015452 0.054293518 0.049745585 -0.057683103 -20.602815 0 686900 -20.602815 -20.602815 0.0082869343 -0.0041344419 -0.0022873425 0.031282587 -20.602815 0 687000 -20.602815 -20.602815 0.00026585645 0.00018093212 0.00022704851 0.00038958874 -20.602815 0 687099 -20.602815 -20.602815 -3.3672786e-05 -3.5719237e-05 -2.6066006e-05 -3.9233114e-05 -20.602815 0 Loop time of 0.518431 on 1 procs for 334 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 = -20.6028003284 -20.6028153919 -20.6028153919 Force two-norm initial, final = 0.0207971 7.60937e-08 Force max component initial, final = 0.019966 5.01806e-08 Final line search alpha, max atom move = 1 5.01806e-08 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44112 | 0.44112 | 0.44112 | 0.0 | 85.09 Neigh | 0.002414 | 0.002414 | 0.002414 | 0.0 | 0.47 Comm | 0.018513 | 0.018513 | 0.018513 | 0.0 | 3.57 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.07 Other | | 0.05592 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54161 ave 54161 max 54161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54161 Ave neighs/atom = 466.905 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 : 687099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687099 -20.605332 -20.605332 -10.930578 3.1496834 -0.33783115 -35.603588 -20.605332 0 687100 -20.605335 -20.605335 5.1973116 8.0462569 6.8792336 0.66644436 -20.605335 0 687200 -20.605402 -20.605402 -0.2687753 -0.38681507 -0.24694113 -0.17256972 -20.605402 0 687300 -20.605402 -20.605402 -0.057754535 0.027239631 0.056448945 -0.25695218 -20.605402 0 687400 -20.605402 -20.605402 0.045941351 0.08145943 0.075915283 -0.019550661 -20.605402 0 687500 -20.605402 -20.605402 -0.029306683 -0.070592302 -0.0069732891 -0.010354456 -20.605402 0 687600 -20.605402 -20.605402 -0.0034195997 -0.0064615399 -0.0066051951 0.0028079359 -20.605402 0 687700 -20.605402 -20.605402 -0.00013421288 -0.00031953621 0.00052773224 -0.00061083468 -20.605402 0 687800 -20.605402 -20.605402 0.00031152377 -0.00024038919 0.00011002066 0.0010649398 -20.605402 0 687805 -20.605402 -20.605402 -1.6700812e-06 -2.7062429e-06 1.7093973e-07 -2.4749405e-06 -20.605402 0 Loop time of 1.85121 on 1 procs for 706 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6053317051 -20.605401821 -20.605401821 Force two-norm initial, final = 0.0471663 1.6173e-07 Force max component initial, final = 0.0455359 3.2938e-08 Final line search alpha, max atom move = 0.5 1.6469e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5778 | 1.5778 | 1.5778 | 0.0 | 85.23 Neigh | 0.014259 | 0.014259 | 0.014259 | 0.0 | 0.77 Comm | 0.055532 | 0.055532 | 0.055532 | 0.0 | 3.00 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.05 Other | | 0.2025 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54178 ave 54178 max 54178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54178 Ave neighs/atom = 467.052 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 : 687805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687805 -20.609302 -20.609302 -17.015392 4.5429025 -0.68587273 -54.903206 -20.609302 0 687900 -20.609468 -20.609468 1.2950658 3.6772673 2.3878734 -2.1799435 -20.609468 0 688000 -20.60947 -20.60947 -0.32549192 0.031754069 -0.48322472 -0.5250051 -20.60947 0 688100 -20.60947 -20.60947 -0.2338609 -0.25680094 -0.56634964 0.12156788 -20.60947 0 688200 -20.60947 -20.60947 -0.014974747 -0.012063512 -0.022203957 -0.010656771 -20.60947 0 688300 -20.60947 -20.60947 -0.00048198318 0.0024272372 -0.0047393501 0.00086616334 -20.60947 0 688400 -20.60947 -20.60947 -0.00010634031 0.00050164813 -0.00086686942 4.6200357e-05 -20.60947 0 688500 -20.60947 -20.60947 -3.4971529e-05 0.0001373237 -0.00025212253 9.884244e-06 -20.60947 0 688573 -20.60947 -20.60947 3.2608881e-05 1.1797667e-05 3.7469579e-05 4.8559397e-05 -20.60947 0 Loop time of 1.22833 on 1 procs for 768 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 = -20.6093022865 -20.6094700998 -20.6094700998 Force two-norm initial, final = 0.0726791 8.3469e-08 Force max component initial, final = 0.0702106 6.20978e-08 Final line search alpha, max atom move = 1 6.20978e-08 Iterations, force evaluations = 768 1535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0387 | 1.0387 | 1.0387 | 0.0 | 84.56 Neigh | 0.01412 | 0.01412 | 0.01412 | 0.0 | 1.15 Comm | 0.040562 | 0.040562 | 0.040562 | 0.0 | 3.30 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.07 Other | | 0.1339 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54200 ave 54200 max 54200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54200 Ave neighs/atom = 467.241 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 : 688573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688573 -20.614774 -20.614774 -22.7016 6.1827465 -0.77229866 -73.515247 -20.614774 0 688600 -20.615059 -20.615059 -0.5627402 0.18065166 0.071360152 -1.9402324 -20.615059 0 688700 -20.615082 -20.615082 0.15631964 -0.48880262 0.89178639 0.065975133 -20.615082 0 688800 -20.615082 -20.615082 -0.062480523 -0.065445827 -0.082426386 -0.039569357 -20.615082 0 688900 -20.615082 -20.615082 -0.006641339 -0.0044768466 -0.011976531 -0.0034706397 -20.615082 0 689000 -20.615082 -20.615082 0.0045481293 0.0040682426 0.0038656428 0.0057105025 -20.615082 0 689100 -20.615082 -20.615082 2.0225227e-06 0.00021989947 -5.4413239e-05 -0.00015941866 -20.615082 0 689200 -20.615082 -20.615082 -4.1591444e-05 -2.4140301e-05 -5.0968291e-05 -4.9665742e-05 -20.615082 0 689280 -20.615082 -20.615082 -1.2093802e-08 -6.6376383e-08 1.0188684e-07 -7.1791864e-08 -20.615082 0 Loop time of 1.34282 on 1 procs for 707 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6147740766 -20.6150819941 -20.6150819941 Force two-norm initial, final = 0.0973467 4.75739e-09 Force max component initial, final = 0.0939933 1.21421e-09 Final line search alpha, max atom move = 0.5 6.07103e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1542 | 1.1542 | 1.1542 | 0.0 | 85.95 Neigh | 0.018811 | 0.018811 | 0.018811 | 0.0 | 1.40 Comm | 0.05191 | 0.05191 | 0.05191 | 0.0 | 3.87 Output | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.04 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.06 Other | | 0.1165 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54219 ave 54219 max 54219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54219 Ave neighs/atom = 467.405 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 : 689280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689280 -20.621816 -20.621816 -29.050852 6.5732647 -1.2385964 -92.487223 -20.621816 0 689300 -20.622236 -20.622236 22.76077 21.386612 31.637764 15.257935 -20.622236 0 689400 -20.622306 -20.622306 0.78002035 2.250407 -2.4561519 2.5458059 -20.622306 0 689500 -20.622309 -20.622309 0.32953744 -0.095243267 0.16922274 0.91463284 -20.622309 0 689600 -20.62231 -20.62231 0.18829299 -0.31213477 -0.02291661 0.89993035 -20.62231 0 689700 -20.62231 -20.62231 0.003450542 -0.00011098121 0.010039359 0.0004232484 -20.62231 0 689800 -20.62231 -20.62231 3.5577585e-05 5.0517711e-05 -0.00031107429 0.00036728933 -20.62231 0 689900 -20.62231 -20.62231 6.8849594e-07 2.9227325e-08 -1.9524003e-06 3.9886608e-06 -20.62231 0 689961 -20.62231 -20.62231 1.1845921e-07 4.265906e-07 -2.1729629e-08 -4.9483348e-08 -20.62231 0 Loop time of 1.09428 on 1 procs for 681 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.62181564 -20.6223099443 -20.6223099443 Force two-norm initial, final = 0.122341 1.61803e-09 Force max component initial, final = 0.118219 5.45073e-10 Final line search alpha, max atom move = 0.5 2.72537e-10 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9173 | 0.9173 | 0.9173 | 0.0 | 83.83 Neigh | 0.02125 | 0.02125 | 0.02125 | 0.0 | 1.94 Comm | 0.052579 | 0.052579 | 0.052579 | 0.0 | 4.80 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.07 Other | | 0.1022 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54216 ave 54216 max 54216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54216 Ave neighs/atom = 467.379 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 : 689961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689961 -20.63051 -20.63051 -34.950493 6.960471 -1.2680591 -110.54389 -20.63051 0 690000 -20.631182 -20.631182 -1.0894448 -2.645829 1.3905527 -2.0130582 -20.631182 0 690100 -20.631232 -20.631232 0.0010439011 0.10115054 -0.14360054 0.045581708 -20.631232 0 690200 -20.631233 -20.631233 -0.034071591 0.077075362 -0.025059422 -0.15423071 -20.631233 0 690300 -20.631233 -20.631233 -0.035492564 -0.067093958 -0.049725033 0.0103413 -20.631233 0 690400 -20.631233 -20.631233 -0.01147167 -0.038921829 -0.028853835 0.033360656 -20.631233 0 690500 -20.631233 -20.631233 0.00060170973 0.0007137874 0.0005927865 0.0004985553 -20.631233 0 690516 -20.631233 -20.631233 0.0006943608 0.0030924614 0.0012854609 -0.00229484 -20.631233 0 Loop time of 0.973386 on 1 procs for 555 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6305103903 -20.6312325441 -20.6312325441 Force two-norm initial, final = 0.14618 5.20803e-06 Force max component initial, final = 0.141251 3.94973e-06 Final line search alpha, max atom move = 1 3.94973e-06 Iterations, force evaluations = 555 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81154 | 0.81154 | 0.81154 | 0.0 | 83.37 Neigh | 0.03033 | 0.03033 | 0.03033 | 0.0 | 3.12 Comm | 0.03024 | 0.03024 | 0.03024 | 0.0 | 3.11 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.06 Other | | 0.1004 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54248 ave 54248 max 54248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54248 Ave neighs/atom = 467.655 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 : 690516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690516 -20.640922 -20.640922 -41.169409 6.3557524 -1.4659647 -128.39802 -20.640922 0 690600 -20.641893 -20.641893 0.17125644 0.53969622 3.0769345 -3.1028614 -20.641893 0 690700 -20.641914 -20.641914 0.29768511 0.78082363 0.089747843 0.022483853 -20.641914 0 690800 -20.641915 -20.641915 0.0042095252 0.0033122205 0.0088505268 0.00046582833 -20.641915 0 690900 -20.641915 -20.641915 0.00047131209 -0.0031071206 0.0022137979 0.0023072589 -20.641915 0 691000 -20.641915 -20.641915 1.5272491e-05 9.5607635e-05 -9.5551633e-05 4.5761472e-05 -20.641915 0 691100 -20.641915 -20.641915 3.1783431e-07 -2.9127225e-07 6.8590928e-07 5.5886591e-07 -20.641915 0 691200 -20.641915 -20.641915 3.6897993e-08 5.1290371e-08 4.0190497e-08 1.9213111e-08 -20.641915 0 691249 -20.641915 -20.641915 2.9921642e-09 -1.0716642e-08 5.132653e-09 1.4560481e-08 -20.641915 0 Loop time of 1.83062 on 1 procs for 733 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6409220354 -20.6419145633 -20.6419145633 Force two-norm initial, final = 0.169675 2.41147e-11 Force max component initial, final = 0.163999 1.85978e-11 Final line search alpha, max atom move = 1 1.85978e-11 Iterations, force evaluations = 733 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.487 | 1.487 | 1.487 | 0.0 | 81.23 Neigh | 0.041761 | 0.041761 | 0.041761 | 0.0 | 2.28 Comm | 0.041569 | 0.041569 | 0.041569 | 0.0 | 2.27 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.05 Other | | 0.2592 | | | 14.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54240 ave 54240 max 54240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54240 Ave neighs/atom = 467.586 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 : 691249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691249 -20.653093 -20.653093 -46.976458 4.9784228 -1.0205886 -144.88721 -20.653093 0 691300 -20.654333 -20.654333 -9.1083941 -4.3444925 -5.2241501 -17.75654 -20.654333 0 691400 -20.654381 -20.654381 -0.16986668 -0.33633831 -0.22689734 0.053635608 -20.654381 0 691500 -20.654381 -20.654381 -0.059304942 -0.17934704 -0.10979172 0.11122394 -20.654381 0 691600 -20.654381 -20.654381 0.050490818 0.031716705 0.051970672 0.067785078 -20.654381 0 691700 -20.654381 -20.654381 0.00024111047 -0.001574506 -0.00052305056 0.002820888 -20.654381 0 691800 -20.654381 -20.654381 8.1271195e-06 -1.5997098e-06 -3.8540609e-06 2.9835129e-05 -20.654381 0 691838 -20.654381 -20.654381 2.6783304e-07 -2.414145e-06 2.5916377e-06 6.260064e-07 -20.654381 0 Loop time of 1.23442 on 1 procs for 589 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6530927274 -20.6543814403 -20.6543814403 Force two-norm initial, final = 0.191366 8.11862e-09 Force max component initial, final = 0.184973 3.30712e-09 Final line search alpha, max atom move = 1 3.30712e-09 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0078 | 1.0078 | 1.0078 | 0.0 | 81.64 Neigh | 0.045692 | 0.045692 | 0.045692 | 0.0 | 3.70 Comm | 0.036102 | 0.036102 | 0.036102 | 0.0 | 2.92 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.06 Other | | 0.1439 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54268 ave 54268 max 54268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54268 Ave neighs/atom = 467.828 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 : 691838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691838 -20.666951 -20.666951 -52.189325 2.4260213 -0.031689812 -158.96231 -20.666951 0 691900 -20.668506 -20.668506 2.2808126 2.3714171 3.9101592 0.56086142 -20.668506 0 692000 -20.668534 -20.668534 0.094095923 -0.0055740813 0.038133382 0.24972847 -20.668534 0 692100 -20.668534 -20.668534 0.11428999 -0.12091154 0.033078676 0.43070285 -20.668534 0 692200 -20.668534 -20.668534 -0.3030531 -0.035054093 -0.31107517 -0.56303005 -20.668534 0 692300 -20.668534 -20.668534 0.068068027 0.045523449 0.12222638 0.036454252 -20.668534 0 692400 -20.668534 -20.668534 -0.00042750662 -0.0066627972 0.0041741388 0.0012061385 -20.668534 0 692500 -20.668534 -20.668534 -0.00097508384 -0.00063226397 -0.0007202171 -0.0015727705 -20.668534 0 692546 -20.668534 -20.668534 0.00082474212 -0.00018303757 0.0012776777 0.0013795862 -20.668534 0 Loop time of 1.53922 on 1 procs for 708 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6669506752 -20.6685339405 -20.6685339405 Force two-norm initial, final = 0.209902 2.45359e-06 Force max component initial, final = 0.202835 1.76041e-06 Final line search alpha, max atom move = 1 1.76041e-06 Iterations, force evaluations = 708 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2989 | 1.2989 | 1.2989 | 0.0 | 84.39 Neigh | 0.048062 | 0.048062 | 0.048062 | 0.0 | 3.12 Comm | 0.04248 | 0.04248 | 0.04248 | 0.0 | 2.76 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.06 Other | | 0.1487 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54338 ave 54338 max 54338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54338 Ave neighs/atom = 468.431 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692546 -20.682242 -20.682242 -55.87053 -1.4864204 1.3514168 -167.47659 -20.682242 0 692600 -20.683981 -20.683981 0.64730268 1.1899828 2.0674376 -1.3155124 -20.683981 0 692700 -20.684053 -20.684053 -0.16649749 -0.48978041 0.48904145 -0.4987535 -20.684053 0 692800 -20.684053 -20.684053 -0.12879288 0.11591235 -0.30747002 -0.19482097 -20.684053 0 692900 -20.684054 -20.684054 -0.10138572 -0.11007632 -0.076080427 -0.11800042 -20.684054 0 693000 -20.684054 -20.684054 0.0058597154 0.083443174 -0.03997923 -0.025884797 -20.684054 0 693100 -20.684054 -20.684054 0.0038829846 0.0038149994 0.0021437664 0.005690188 -20.684054 0 693113 -20.684054 -20.684054 -0.0017721063 0.00066598079 -0.0045170966 -0.001465203 -20.684054 0 Loop time of 1.38899 on 1 procs for 567 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6822422347 -20.6840537955 -20.6840537955 Force two-norm initial, final = 0.221302 6.27176e-06 Force max component initial, final = 0.213577 5.75739e-06 Final line search alpha, max atom move = 1 5.75739e-06 Iterations, force evaluations = 567 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1095 | 1.1095 | 1.1095 | 0.0 | 79.88 Neigh | 0.07188 | 0.07188 | 0.07188 | 0.0 | 5.17 Comm | 0.051842 | 0.051842 | 0.051842 | 0.0 | 3.73 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.05 Other | | 0.1549 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54437 ave 54437 max 54437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54437 Ave neighs/atom = 469.284 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 : 693113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693113 -20.698355 -20.698355 -57.663461 -7.21593 3.7677876 -169.54224 -20.698355 0 693200 -20.700236 -20.700236 -0.19214973 -0.85059637 6.7491876 -6.4750404 -20.700236 0 693300 -20.700246 -20.700246 0.28107268 0.60410896 0.65337417 -0.41426509 -20.700246 0 693400 -20.700246 -20.700246 0.20161975 0.19270286 0.20958405 0.20257235 -20.700246 0 693500 -20.700246 -20.700246 0.1751156 0.26661348 0.13281423 0.12591908 -20.700246 0 693600 -20.700246 -20.700246 0.0081403908 -0.020205542 0.025180602 0.019446112 -20.700246 0 693700 -20.700246 -20.700246 0.0025727824 0.0061383479 0.00045878367 0.0011212158 -20.700246 0 693800 -20.700246 -20.700246 0.0005928509 0.00027177737 0.000853359 0.00065341633 -20.700246 0 693819 -20.700246 -20.700246 2.7901569e-08 1.4554946e-07 5.1561963e-07 -5.7746438e-07 -20.700246 0 Loop time of 1.78706 on 1 procs for 706 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6983548248 -20.7002464322 -20.7002464322 Force two-norm initial, final = 0.224371 6.23701e-08 Force max component initial, final = 0.216082 1.36979e-08 Final line search alpha, max atom move = 0.5 6.84895e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4881 | 1.4881 | 1.4881 | 0.0 | 83.27 Neigh | 0.035028 | 0.035028 | 0.035028 | 0.0 | 1.96 Comm | 0.069528 | 0.069528 | 0.069528 | 0.0 | 3.89 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.05 Other | | 0.1933 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54457 ave 54457 max 54457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54457 Ave neighs/atom = 469.457 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 : 693819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693819 -20.714187 -20.714187 -55.474817 -14.340926 8.406033 -160.48956 -20.714187 0 693900 -20.715883 -20.715883 9.6582453 6.0297774 13.306666 9.6382925 -20.715883 0 694000 -20.715902 -20.715902 -0.71474543 -1.4917696 -0.22909837 -0.42336833 -20.715902 0 694100 -20.715902 -20.715902 0.0014192019 0.020478929 0.0056994594 -0.021920782 -20.715902 0 694200 -20.715902 -20.715902 0.00017774208 -2.0928158e-05 0.00016384976 0.00039030465 -20.715902 0 694300 -20.715902 -20.715902 -1.6642942e-05 -1.4591124e-05 -3.2771303e-05 -2.5663997e-06 -20.715902 0 694400 -20.715902 -20.715902 -2.2989234e-06 -1.3748223e-06 5.647031e-07 -6.0866511e-06 -20.715902 0 694500 -20.715902 -20.715902 4.5165561e-08 1.1807817e-07 4.8243027e-08 -3.082451e-08 -20.715902 0 694525 -20.715902 -20.715902 -3.1884265e-11 1.3735577e-09 -2.2526451e-09 7.8343466e-10 -20.715902 0 Loop time of 1.40901 on 1 procs for 706 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7141870649 -20.7159017809 -20.7159017809 Force two-norm initial, final = 0.213324 3.63257e-11 Force max component initial, final = 0.204423 8.81792e-12 Final line search alpha, max atom move = 0.5 4.40896e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1842 | 1.1842 | 1.1842 | 0.0 | 84.04 Neigh | 0.057031 | 0.057031 | 0.057031 | 0.0 | 4.05 Comm | 0.038879 | 0.038879 | 0.038879 | 0.0 | 2.76 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.06 Other | | 0.128 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54510 ave 54510 max 54510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54510 Ave neighs/atom = 469.914 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 : 694525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694525 -20.728034 -20.728034 -47.774082 -22.469119 14.339954 -135.19308 -20.728034 0 694600 -20.729255 -20.729255 -3.2633455 -1.614889 -3.751048 -4.4240994 -20.729255 0 694700 -20.729267 -20.729267 -0.050244689 -0.048118811 -0.042790622 -0.059824632 -20.729267 0 694800 -20.729267 -20.729267 0.0072410985 0.025333766 0.017565195 -0.021175665 -20.729267 0 694887 -20.729267 -20.729267 -6.3667568e-06 -1.1528679e-05 -6.2746752e-07 -6.944124e-06 -20.729267 0 Loop time of 0.885301 on 1 procs for 362 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7280344322 -20.7292673889 -20.7292673889 Force two-norm initial, final = 0.18218 1.4372e-07 Force max component initial, final = 0.172109 3.55796e-08 Final line search alpha, max atom move = 0.5 1.77898e-08 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7015 | 0.7015 | 0.7015 | 0.0 | 79.24 Neigh | 0.089183 | 0.089183 | 0.089183 | 0.0 | 10.07 Comm | 0.021404 | 0.021404 | 0.021404 | 0.0 | 2.42 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.05 Other | | 0.0727 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54554 ave 54554 max 54554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54554 Ave neighs/atom = 470.293 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694887 -20.737859 -20.737859 -33.809265 -30.247122 22.540268 -93.720941 -20.737859 0 694900 -20.738337 -20.738337 1.8441748 2.2501335 -2.3964683 5.6788592 -20.738337 0 695000 -20.73845 -20.73845 -0.077634909 -0.12446808 -0.15262863 0.044191984 -20.73845 0 695100 -20.738451 -20.738451 0.0043550463 -0.048592023 -0.14864818 0.21030534 -20.738451 0 695200 -20.738451 -20.738451 0.11023843 0.16632976 0.17124106 -0.0068555454 -20.738451 0 695300 -20.738451 -20.738451 0.005933968 0.0083503568 -0.0019205346 0.011372082 -20.738451 0 695323 -20.738451 -20.738451 -0.0025806775 -0.0045493162 0.0054754885 -0.0086682049 -20.738451 0 Loop time of 0.680983 on 1 procs for 436 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 = -20.7378589253 -20.7384508245 -20.7384508245 Force two-norm initial, final = 0.133137 1.48599e-05 Force max component initial, final = 0.11926 1.10311e-05 Final line search alpha, max atom move = 1 1.10311e-05 Iterations, force evaluations = 436 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55016 | 0.55016 | 0.55016 | 0.0 | 80.79 Neigh | 0.038933 | 0.038933 | 0.038933 | 0.0 | 5.72 Comm | 0.024648 | 0.024648 | 0.024648 | 0.0 | 3.62 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.07 Other | | 0.06663 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54538 ave 54538 max 54538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54538 Ave neighs/atom = 470.155 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 : 695323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695323 -20.742103 -20.742103 -14.472727 -35.689636 30.680787 -38.409333 -20.742103 0 695400 -20.742219 -20.742219 0.36129432 0.87816905 -0.93275437 1.1384683 -20.742219 0 695500 -20.742222 -20.742222 -0.39327754 -0.047159039 -0.23769758 -0.89497599 -20.742222 0 695600 -20.742222 -20.742222 -0.12626555 0.052380215 -0.44504691 0.013870036 -20.742222 0 695700 -20.742223 -20.742223 -0.036952113 -0.052593583 -0.063972491 0.0057097354 -20.742223 0 695800 -20.742223 -20.742223 -0.1206054 -0.094632569 -0.11395174 -0.15323187 -20.742223 0 695900 -20.742223 -20.742223 0.0066700313 -0.019570628 -0.0019740957 0.041554817 -20.742223 0 696000 -20.742223 -20.742223 0.0066194928 0.007349341 0.0079284629 0.0045806745 -20.742223 0 696100 -20.742223 -20.742223 0.0011107463 -0.00018656453 0.0024793317 0.0010394719 -20.742223 0 696200 -20.742223 -20.742223 0.00052008534 -0.00020319145 0.0012911408 0.00047230667 -20.742223 0 696300 -20.742223 -20.742223 0.00027782247 3.0106181e-05 0.0005071538 0.00029620742 -20.742223 0 696380 -20.742223 -20.742223 -1.7435328e-07 3.711601e-07 6.9370987e-07 -1.5879298e-06 -20.742223 0 Loop time of 2.04748 on 1 procs for 1057 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7421030702 -20.7422228695 -20.7422228695 Force two-norm initial, final = 0.0788123 5.78281e-08 Force max component initial, final = 0.0488613 1.08446e-08 Final line search alpha, max atom move = 0.5 5.42229e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.755 | 1.755 | 1.755 | 0.0 | 85.71 Neigh | 0.0036008 | 0.0036008 | 0.0036008 | 0.0 | 0.18 Comm | 0.081954 | 0.081954 | 0.081954 | 0.0 | 4.00 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.01 Modify | 0.0012274 | 0.0012274 | 0.0012274 | 0.0 | 0.06 Other | | 0.2054 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54536 ave 54536 max 54536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54536 Ave neighs/atom = 470.138 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 : 696380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696380 -20.740698 -20.740698 5.0789784 -37.540173 36.36511 16.411998 -20.740698 0 696400 -20.740734 -20.740734 -1.5077455 -4.1088088 -1.2452812 0.8308534 -20.740734 0 696500 -20.740738 -20.740738 -0.36021875 -0.17544497 -1.4188605 0.51364926 -20.740738 0 696600 -20.740739 -20.740739 0.52534019 0.38943263 0.53115944 0.65542851 -20.740739 0 696700 -20.740739 -20.740739 -0.2231608 0.0027120749 -0.069524328 -0.60267014 -20.740739 0 696800 -20.740739 -20.740739 9.2039177e-05 1.38537e-05 -0.0042417769 0.0045040407 -20.740739 0 696900 -20.740739 -20.740739 6.0208281e-06 -0.000321807 0.00044601325 -0.00010614376 -20.740739 0 697000 -20.740739 -20.740739 -4.5167086e-06 -6.7780686e-06 -2.3290032e-05 1.6517975e-05 -20.740739 0 697086 -20.740739 -20.740739 -1.1306998e-08 -2.7391282e-07 3.5008658e-07 -1.1009475e-07 -20.740739 0 Loop time of 1.68161 on 1 procs for 706 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7406984631 -20.7407390659 -20.7407390659 Force two-norm initial, final = 0.0701801 8.50012e-09 Force max component initial, final = 0.0477498 2.11233e-09 Final line search alpha, max atom move = 0.5 1.05617e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4353 | 1.4353 | 1.4353 | 0.0 | 85.35 Neigh | 0.0044312 | 0.0044312 | 0.0044312 | 0.0 | 0.26 Comm | 0.083462 | 0.083462 | 0.083462 | 0.0 | 4.96 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.02 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.05 Other | | 0.1572 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54412 ave 54412 max 54412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54412 Ave neighs/atom = 469.069 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 : 697086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697086 -20.735138 -20.735138 21.789441 -34.629101 39.159716 60.837707 -20.735138 0 697100 -20.735323 -20.735323 0.16652715 5.5571565 -3.1934175 -1.8641575 -20.735323 0 697200 -20.735366 -20.735366 -0.06809224 -0.55116749 -0.33690859 0.68379936 -20.735366 0 697300 -20.735368 -20.735368 0.35096757 0.48765398 0.33049659 0.23475214 -20.735368 0 697400 -20.735368 -20.735368 -0.53107942 -0.70873184 -0.40827803 -0.4762284 -20.735368 0 697500 -20.735368 -20.735368 0.01555526 0.064032369 -0.022431547 0.0050649576 -20.735368 0 697600 -20.735368 -20.735368 -0.002663627 -0.0019875368 -0.0016994004 -0.0043039438 -20.735368 0 697700 -20.735368 -20.735368 -1.0291816e-06 -1.9643906e-05 1.4524089e-05 2.0322724e-06 -20.735368 0 697792 -20.735368 -20.735368 4.655802e-09 -1.5406932e-08 9.9328802e-09 1.9441458e-08 -20.735368 0 Loop time of 1.24127 on 1 procs for 706 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7351375534 -20.7353682237 -20.7353682237 Force two-norm initial, final = 0.104543 5.27398e-10 Force max component initial, final = 0.0773866 1.27188e-10 Final line search alpha, max atom move = 0.5 6.35939e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0553 | 1.0553 | 1.0553 | 0.0 | 85.02 Neigh | 0.014273 | 0.014273 | 0.014273 | 0.0 | 1.15 Comm | 0.052757 | 0.052757 | 0.052757 | 0.0 | 4.25 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.07 Other | | 0.1178 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54365 ave 54365 max 54365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54365 Ave neighs/atom = 468.664 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697792 -20.727499 -20.727499 30.252925 -31.344109 37.300734 84.802152 -20.727499 0 697800 -20.727788 -20.727788 9.9406962 18.338421 3.95958 7.5240876 -20.727788 0 697900 -20.727916 -20.727916 -0.64167874 -2.3747778 0.34659928 0.10314225 -20.727916 0 698000 -20.727917 -20.727917 -0.28176785 -0.22450794 -0.52419181 -0.09660379 -20.727917 0 698100 -20.727917 -20.727917 -0.027449 -0.030902392 -0.023019699 -0.028424909 -20.727917 0 698200 -20.727917 -20.727917 -3.6113409e-05 -2.2623016e-05 -5.8071578e-05 -2.7645632e-05 -20.727917 0 698228 -20.727917 -20.727917 3.4248915e-06 9.8369578e-06 -6.6933973e-06 7.1311139e-06 -20.727917 0 Loop time of 0.820389 on 1 procs for 436 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7274990736 -20.7279167931 -20.7279167931 Force two-norm initial, final = 0.128348 1.59941e-07 Force max component initial, final = 0.107888 3.55964e-08 Final line search alpha, max atom move = 0.5 1.77982e-08 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68151 | 0.68151 | 0.68151 | 0.0 | 83.07 Neigh | 0.024426 | 0.024426 | 0.024426 | 0.0 | 2.98 Comm | 0.02504 | 0.02504 | 0.02504 | 0.0 | 3.05 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.07 Other | | 0.0887 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54316 ave 54316 max 54316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54316 Ave neighs/atom = 468.241 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 : 698228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698228 -20.719456 -20.719456 33.56433 -26.100907 33.616994 93.176902 -20.719456 0 698300 -20.719925 -20.719925 -2.9689923 0.57031376 -4.9793216 -4.4979689 -20.719925 0 698400 -20.719939 -20.719939 -0.0064978231 -0.050544565 -0.15326193 0.18431302 -20.719939 0 698500 -20.719939 -20.719939 0.18465444 0.28277875 0.072522185 0.19866237 -20.719939 0 698600 -20.719939 -20.719939 -0.013083029 0.0056304508 -0.041714913 -0.0031646237 -20.719939 0 698700 -20.719939 -20.719939 0.0010871265 -0.00090269513 0.004820999 -0.00065692427 -20.719939 0 698800 -20.719939 -20.719939 0.00022233647 0.00074869679 -0.00039438304 0.00031269565 -20.719939 0 698900 -20.719939 -20.719939 9.655094e-06 8.9251786e-06 1.1262741e-05 8.777362e-06 -20.719939 0 699000 -20.719939 -20.719939 -2.3318915e-07 1.4798012e-06 3.71122e-07 -2.5504906e-06 -20.719939 0 Loop time of 1.42166 on 1 procs for 772 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7194558674 -20.7199389602 -20.7199389602 Force two-norm initial, final = 0.134688 3.82527e-09 Force max component initial, final = 0.118571 3.24541e-09 Final line search alpha, max atom move = 1 3.24541e-09 Iterations, force evaluations = 772 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2017 | 1.2017 | 1.2017 | 0.0 | 84.53 Neigh | 0.032141 | 0.032141 | 0.032141 | 0.0 | 2.26 Comm | 0.041893 | 0.041893 | 0.041893 | 0.0 | 2.95 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.06 Other | | 0.1448 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54292 ave 54292 max 54292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54292 Ave neighs/atom = 468.034 Neighbor list builds = 29 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 : 699000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699000 -20.712081 -20.712081 31.269174 -21.365038 28.407013 86.765546 -20.712081 0 699100 -20.712497 -20.712497 -1.161766 -0.19866448 -2.5393402 -0.74729336 -20.712497 0 699200 -20.712499 -20.712499 -0.12892922 -0.22824363 0.33022432 -0.48876834 -20.712499 0 699300 -20.712499 -20.712499 -0.081575644 -0.58148361 0.22625124 0.11050544 -20.712499 0 699400 -20.7125 -20.7125 -0.014829626 -0.0277101 -0.13190321 0.11512443 -20.7125 0 699500 -20.7125 -20.7125 -0.0063480252 0.0023525852 -0.0057563613 -0.015640299 -20.7125 0 699600 -20.7125 -20.7125 -3.3494363e-05 -5.5640424e-05 0.00016804587 -0.00021288854 -20.7125 0 699700 -20.7125 -20.7125 -7.8583035e-07 1.2018205e-05 -7.8288172e-06 -6.5468785e-06 -20.7125 0 699800 -20.7125 -20.7125 7.6324634e-08 3.5734532e-07 1.2706688e-07 -2.554383e-07 -20.7125 0 699900 -20.7125 -20.7125 2.1063829e-09 -6.9501203e-10 7.4726424e-09 -4.5848157e-10 -20.7125 0 699953 -20.7125 -20.7125 -6.2076549e-11 -9.3654713e-11 4.3595102e-11 -1.3617004e-10 -20.7125 0 Loop time of 1.78608 on 1 procs for 953 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7120806439 -20.7124996748 -20.7124996748 Force two-norm initial, final = 0.123458 6.28171e-13 Force max component initial, final = 0.110442 1.73321e-13 Final line search alpha, max atom move = 1 1.73321e-13 Iterations, force evaluations = 953 1905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5201 | 1.5201 | 1.5201 | 0.0 | 85.11 Neigh | 0.026042 | 0.026042 | 0.026042 | 0.0 | 1.46 Comm | 0.051505 | 0.051505 | 0.051505 | 0.0 | 2.88 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.0011711 | 0.0011711 | 0.0011711 | 0.0 | 0.07 Other | | 0.187 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54300 ave 54300 max 54300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54300 Ave neighs/atom = 468.103 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 : 699953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699953 -20.70594 -20.70594 26.322499 -16.25746 22.184347 73.040609 -20.70594 0 700000 -20.706223 -20.706223 0.83237799 -0.13103607 0.84182347 1.7863466 -20.706223 0 700100 -20.706238 -20.706238 -0.050835069 0.014608575 -0.14600381 -0.021109976 -20.706238 0 700200 -20.706238 -20.706238 0.19129719 0.10963341 0.33692033 0.12733783 -20.706238 0 700300 -20.706238 -20.706238 -0.01331759 -0.026321881 0.0025417991 -0.016172689 -20.706238 0 700400 -20.706238 -20.706238 0.0028958283 0.0015756061 0.0034052728 0.0037066059 -20.706238 0 700500 -20.706238 -20.706238 -4.6608277e-05 -0.00038067345 -0.00010017371 0.00034102232 -20.706238 0 700600 -20.706238 -20.706238 -5.4189072e-05 -2.8945705e-05 -3.4596173e-05 -9.9025336e-05 -20.706238 0 700665 -20.706238 -20.706238 2.2978752e-07 2.806871e-07 1.0465586e-07 3.0401961e-07 -20.706238 0 Loop time of 1.5299 on 1 procs for 712 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7059404043 -20.7062382117 -20.7062382117 Force two-norm initial, final = 0.102842 2.25584e-08 Force max component initial, final = 0.0929955 4.58639e-09 Final line search alpha, max atom move = 0.5 2.29319e-09 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2649 | 1.2649 | 1.2649 | 0.0 | 82.68 Neigh | 0.015491 | 0.015491 | 0.015491 | 0.0 | 1.01 Comm | 0.081021 | 0.081021 | 0.081021 | 0.0 | 5.30 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.06 Other | | 0.1674 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54323 ave 54323 max 54323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54323 Ave neighs/atom = 468.302 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700665 -20.701334 -20.701334 19.950266 -11.484411 16.007666 55.327544 -20.701334 0 700700 -20.701496 -20.701496 0.46299279 0.15773412 0.07531959 1.1559247 -20.701496 0 700800 -20.701506 -20.701506 -0.072215546 -0.59181798 0.085126035 0.29004531 -20.701506 0 700900 -20.701506 -20.701506 0.0095221454 -0.23106062 0.060673354 0.1989537 -20.701506 0 701000 -20.701506 -20.701506 -0.027947677 -0.049958155 -0.034464788 0.00057991167 -20.701506 0 701100 -20.701506 -20.701506 0.00023258682 -0.00071868173 0.0010837615 0.00033268074 -20.701506 0 701195 -20.701506 -20.701506 1.2292028e-06 2.7450981e-06 1.1265695e-08 9.3124472e-07 -20.701506 0 Loop time of 1.22103 on 1 procs for 530 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7013341604 -20.7015060967 -20.7015060967 Force two-norm initial, final = 0.0774113 6.89428e-09 Force max component initial, final = 0.0704586 3.49658e-09 Final line search alpha, max atom move = 0.5 1.74829e-09 Iterations, force evaluations = 530 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0184 | 1.0184 | 1.0184 | 0.0 | 83.41 Neigh | 0.019719 | 0.019719 | 0.019719 | 0.0 | 1.61 Comm | 0.032129 | 0.032129 | 0.032129 | 0.0 | 2.63 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.06 Other | | 0.1499 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54319 ave 54319 max 54319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54319 Ave neighs/atom = 468.267 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 : 701195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701195 -20.698417 -20.698417 12.228459 -7.6498441 9.502061 34.83316 -20.698417 0 701200 -20.69846 -20.69846 -28.107141 -34.878975 -16.23969 -33.202759 -20.69846 0 701300 -20.698487 -20.698487 0.054313882 0.19349832 -0.97254479 0.94198813 -20.698487 0 701400 -20.698488 -20.698488 -0.013050777 0.011295403 -0.086422863 0.035975128 -20.698488 0 701500 -20.698488 -20.698488 -0.050088514 -0.076905803 -0.030069568 -0.043290171 -20.698488 0 701600 -20.698488 -20.698488 -0.0020894207 -0.022953407 -0.011338669 0.028023814 -20.698488 0 701700 -20.698488 -20.698488 -0.004365319 -0.010169785 -0.004483892 0.0015577199 -20.698488 0 701800 -20.698488 -20.698488 -0.007032062 -0.0090760502 -0.0067885439 -0.005231592 -20.698488 0 701891 -20.698488 -20.698488 0.0017011942 0.0014543969 0.00050136666 0.0031478189 -20.698488 0 Loop time of 1.24918 on 1 procs for 696 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6984170638 -20.6984879319 -20.6984879319 Force two-norm initial, final = 0.0487069 4.61489e-06 Force max component initial, final = 0.044367 4.00932e-06 Final line search alpha, max atom move = 1 4.00932e-06 Iterations, force evaluations = 696 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0607 | 1.0607 | 1.0607 | 0.0 | 84.91 Neigh | 0.031231 | 0.031231 | 0.031231 | 0.0 | 2.50 Comm | 0.036287 | 0.036287 | 0.036287 | 0.0 | 2.90 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.07 Other | | 0.1199 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54275 ave 54275 max 54275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54275 Ave neighs/atom = 467.888 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 : 701891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701891 -20.697246 -20.697246 5.2516599 -3.0179925 4.1782597 14.594713 -20.697246 0 701900 -20.697256 -20.697256 5.079242 10.323416 3.2081094 1.7062003 -20.697256 0 702000 -20.69726 -20.69726 0.23982009 0.18874601 -0.00019986738 0.53091412 -20.69726 0 702100 -20.69726 -20.69726 -0.031649739 -0.019571336 0.081761102 -0.15713898 -20.69726 0 702200 -20.69726 -20.69726 -0.021058423 -0.028461864 -0.024540963 -0.010172443 -20.69726 0 702300 -20.69726 -20.69726 0.00022481349 0.0008666383 -0.00053804801 0.00034585018 -20.69726 0 702400 -20.69726 -20.69726 0.00015776255 0.0003889954 0.00012637783 -4.2085573e-05 -20.69726 0 702427 -20.69726 -20.69726 -2.9124616e-05 -2.508704e-05 -4.7178166e-05 -1.5108641e-05 -20.69726 0 Loop time of 0.922895 on 1 procs for 536 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6972460768 -20.6972598569 -20.6972598569 Force two-norm initial, final = 0.0204844 7.37174e-08 Force max component initial, final = 0.0185913 6.00996e-08 Final line search alpha, max atom move = 1 6.00996e-08 Iterations, force evaluations = 536 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7771 | 0.7771 | 0.7771 | 0.0 | 84.20 Neigh | 0.0054822 | 0.0054822 | 0.0054822 | 0.0 | 0.59 Comm | 0.045107 | 0.045107 | 0.045107 | 0.0 | 4.89 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.06 Other | | 0.09448 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54308 ave 54308 max 54308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54308 Ave neighs/atom = 468.172 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 : 702427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702427 -20.697843 -20.697843 -2.4872483 0.89931373 -1.6526617 -6.708397 -20.697843 0 702500 -20.697847 -20.697847 0.23777233 0.57723988 -0.25719545 0.39327257 -20.697847 0 702600 -20.697847 -20.697847 -0.031234442 -0.059705213 0.032093334 -0.066091448 -20.697847 0 702700 -20.697847 -20.697847 -0.014118088 -0.012349993 -0.02538468 -0.004619591 -20.697847 0 702800 -20.697847 -20.697847 -0.00098608209 -0.00051426795 -0.00098589123 -0.0014580871 -20.697847 0 702900 -20.697847 -20.697847 -0.00014727475 -0.00045573179 0.0002939509 -0.00028004336 -20.697847 0 703000 -20.697847 -20.697847 -1.3392455e-05 7.179175e-06 -2.7695843e-05 -1.9660698e-05 -20.697847 0 703100 -20.697847 -20.697847 -2.7472989e-08 -3.3395891e-08 -2.1190307e-08 -2.7832769e-08 -20.697847 0 703146 -20.697847 -20.697847 1.9809905e-07 1.1156493e-07 3.1554272e-07 1.6718951e-07 -20.697847 0 Loop time of 1.99341 on 1 procs for 719 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6978430602 -20.6978474709 -20.6978474709 Force two-norm initial, final = 0.00938837 4.86667e-10 Force max component initial, final = 0.00854578 4.01959e-10 Final line search alpha, max atom move = 1 4.01959e-10 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7191 | 1.7191 | 1.7191 | 0.0 | 86.24 Neigh | 0.0017717 | 0.0017717 | 0.0017717 | 0.0 | 0.09 Comm | 0.066423 | 0.066423 | 0.066423 | 0.0 | 3.33 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.04 Other | | 0.205 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54283 ave 54283 max 54283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54283 Ave neighs/atom = 467.957 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 : 703146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703146 -20.700197 -20.700197 -9.0636008 5.9957159 -6.8677386 -26.31878 -20.700197 0 703200 -20.700238 -20.700238 0.010699494 0.46194562 0.17120881 -0.60105595 -20.700238 0 703300 -20.700239 -20.700239 -0.074548169 0.18740465 -0.1734006 -0.23764856 -20.700239 0 703400 -20.700239 -20.700239 -0.1093041 -0.25221583 -0.11268182 0.036985359 -20.700239 0 703500 -20.700239 -20.700239 -0.015411843 -0.014904247 -0.015314024 -0.016017258 -20.700239 0 703600 -20.700239 -20.700239 -0.0085641181 -0.016083636 -0.031618449 0.022009731 -20.700239 0 703700 -20.700239 -20.700239 -0.012711827 -0.0014675591 -0.016177439 -0.020490483 -20.700239 0 703757 -20.700239 -20.700239 0.00048782038 -8.8459828e-05 0.0014359768 0.0001159442 -20.700239 0 Loop time of 0.978554 on 1 procs for 611 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7001966737 -20.7002392846 -20.7002392846 Force two-norm initial, final = 0.0367523 3.6072e-06 Force max component initial, final = 0.0335266 1.82911e-06 Final line search alpha, max atom move = 1 1.82911e-06 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84496 | 0.84496 | 0.84496 | 0.0 | 86.35 Neigh | 0.0054388 | 0.0054388 | 0.0054388 | 0.0 | 0.56 Comm | 0.031968 | 0.031968 | 0.031968 | 0.0 | 3.27 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.07 Other | | 0.09536 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54271 ave 54271 max 54271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54271 Ave neighs/atom = 467.853 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 : 703757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703757 -20.704263 -20.704263 -16.186345 9.6044146 -12.818905 -45.344546 -20.704263 0 703800 -20.70438 -20.70438 4.2177771 5.4438452 3.8407845 3.3687016 -20.70438 0 703900 -20.704385 -20.704385 0.25807607 -0.70183701 1.1220299 0.35403532 -20.704385 0 704000 -20.704386 -20.704386 -0.03272049 -0.52675558 0.23087406 0.19772005 -20.704386 0 704100 -20.704387 -20.704387 -0.20097041 -0.41374176 -0.46797911 0.27880963 -20.704387 0 704200 -20.704387 -20.704387 0.0024570258 -0.00042590166 0.0013899458 0.0064070333 -20.704387 0 704300 -20.704387 -20.704387 1.6715251e-06 -2.7455097e-05 3.9312028e-06 2.853847e-05 -20.704387 0 704371 -20.704387 -20.704387 -5.1154694e-08 -6.3293039e-07 9.5487662e-07 -4.7541032e-07 -20.704387 0 Loop time of 1.05236 on 1 procs for 614 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7042627492 -20.7043869723 -20.7043869723 Force two-norm initial, final = 0.0633686 5.72965e-09 Force max component initial, final = 0.0577581 1.25872e-09 Final line search alpha, max atom move = 1 1.25872e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89442 | 0.89442 | 0.89442 | 0.0 | 84.99 Neigh | 0.016777 | 0.016777 | 0.016777 | 0.0 | 1.59 Comm | 0.031732 | 0.031732 | 0.031732 | 0.0 | 3.02 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.07 Other | | 0.1085 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54279 ave 54279 max 54279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54279 Ave neighs/atom = 467.922 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 : 704371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704371 -20.709911 -20.709911 -22.21299 13.675188 -18.231074 -62.083084 -20.709911 0 704400 -20.710128 -20.710128 -2.5511219 -1.6240272 -2.4516772 -3.5776611 -20.710128 0 704500 -20.710145 -20.710145 -0.06220217 0.099351555 0.36814487 -0.65410294 -20.710145 0 704600 -20.710146 -20.710146 0.32710003 -0.035217413 0.62415434 0.39236317 -20.710146 0 704700 -20.710147 -20.710147 -0.0048906431 -0.27156935 0.14505595 0.11184147 -20.710147 0 704800 -20.710147 -20.710147 0.0013417116 0.0015932349 0.0016692489 0.000762651 -20.710147 0 704852 -20.710147 -20.710147 5.975841e-05 0.00019048546 0.00011224998 -0.00012346021 -20.710147 0 Loop time of 0.962479 on 1 procs for 481 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7099111128 -20.7101466729 -20.7101466729 Force two-norm initial, final = 0.0871055 7.93319e-07 Force max component initial, final = 0.0790674 2.42534e-07 Final line search alpha, max atom move = 1 2.42534e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7721 | 0.7721 | 0.7721 | 0.0 | 80.22 Neigh | 0.058471 | 0.058471 | 0.058471 | 0.0 | 6.08 Comm | 0.043556 | 0.043556 | 0.043556 | 0.0 | 4.53 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.06 Other | | 0.08761 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54274 ave 54274 max 54274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54274 Ave neighs/atom = 467.879 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 : 704852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704852 -20.716888 -20.716888 -27.125379 17.640424 -23.370691 -75.64587 -20.716888 0 704900 -20.717231 -20.717231 -0.51706952 -0.55633827 0.020510813 -1.0153811 -20.717231 0 705000 -20.717241 -20.717241 0.63493217 0.78186837 0.53679495 0.58613317 -20.717241 0 705100 -20.717241 -20.717241 0.17273165 0.56396134 -0.062605911 0.016839518 -20.717241 0 705200 -20.717241 -20.717241 0.20727554 0.12931818 0.52530981 -0.032801369 -20.717241 0 705300 -20.717242 -20.717242 0.0376439 0.14124727 -0.035892956 0.0075773861 -20.717242 0 705400 -20.717242 -20.717242 0.000321289 -0.00059964934 0.00074790326 0.0008156131 -20.717242 0 705500 -20.717242 -20.717242 -4.2646158e-06 4.8387957e-06 -1.991332e-05 2.2806769e-06 -20.717242 0 705558 -20.717242 -20.717242 -2.9884738e-09 7.9000618e-08 -3.5035503e-08 -5.2930537e-08 -20.717242 0 Loop time of 1.19421 on 1 procs for 706 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7168880751 -20.7172416845 -20.7172416845 Force two-norm initial, final = 0.106768 7.19573e-09 Force max component initial, final = 0.0963213 1.72209e-09 Final line search alpha, max atom move = 0.5 8.61044e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96974 | 0.96974 | 0.96974 | 0.0 | 81.20 Neigh | 0.041538 | 0.041538 | 0.041538 | 0.0 | 3.48 Comm | 0.037931 | 0.037931 | 0.037931 | 0.0 | 3.18 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.07 Other | | 0.144 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54279 ave 54279 max 54279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54279 Ave neighs/atom = 467.922 Neighbor list builds = 23 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 : 705558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705558 -20.724729 -20.724729 -29.693878 21.814481 -28.369664 -82.52645 -20.724729 0 705600 -20.725144 -20.725144 -5.3424547 -18.040547 -2.0088604 4.0220438 -20.725144 0 705700 -20.725163 -20.725163 0.035153739 0.60399011 0.25587169 -0.75440058 -20.725163 0 705800 -20.725163 -20.725163 -0.059958602 -0.13958419 0.13368144 -0.17397305 -20.725163 0 705900 -20.725163 -20.725163 -0.032115595 -0.054861593 0.070958934 -0.11244413 -20.725163 0 706000 -20.725163 -20.725163 -0.002460395 -0.035841208 -0.014518503 0.042978527 -20.725163 0 706100 -20.725163 -20.725163 0.002393007 0.007966686 0.0074098277 -0.0081974928 -20.725163 0 706200 -20.725163 -20.725163 -0.0096096434 -0.016437681 -0.018963821 0.0065725715 -20.725163 0 706300 -20.725163 -20.725163 0.012691271 0.010669539 0.010070208 0.017334065 -20.725163 0 706400 -20.725163 -20.725163 -0.00058982187 3.3995093e-05 -0.00034541532 -0.0014580454 -20.725163 0 706500 -20.725163 -20.725163 3.310641e-05 1.4565489e-05 4.8370013e-06 7.991674e-05 -20.725163 0 706600 -20.725163 -20.725163 -4.3387167e-06 4.5739331e-06 -7.922251e-07 -1.6797858e-05 -20.725163 0 706700 -20.725163 -20.725163 -5.9266119e-08 -1.6328421e-09 1.6238322e-08 -1.9240384e-07 -20.725163 0 706708 -20.725163 -20.725163 -1.6388742e-10 1.2344581e-09 9.3681821e-10 -2.6629386e-09 -20.725163 0 Loop time of 2.443 on 1 procs for 1150 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7247286179 -20.7251633747 -20.7251633747 Force two-norm initial, final = 0.118357 9.46109e-12 Force max component initial, final = 0.105057 3.39011e-12 Final line search alpha, max atom move = 1 3.39011e-12 Iterations, force evaluations = 1150 2297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1267 | 2.1267 | 2.1267 | 0.0 | 87.05 Neigh | 0.024151 | 0.024151 | 0.024151 | 0.0 | 0.99 Comm | 0.089309 | 0.089309 | 0.089309 | 0.0 | 3.66 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.01 Modify | 0.0015163 | 0.0015163 | 0.0015163 | 0.0 | 0.06 Other | | 0.2009 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54301 ave 54301 max 54301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54301 Ave neighs/atom = 468.112 Neighbor list builds = 25 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 : 706708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706708 -20.732591 -20.732591 -29.274053 26.483437 -32.57353 -81.732066 -20.732591 0 706800 -20.733014 -20.733014 -1.7773504 5.7549911 -4.6774024 -6.4096398 -20.733014 0 706900 -20.733021 -20.733021 -0.064670499 -0.16793808 -0.050178781 0.024105364 -20.733021 0 707000 -20.733021 -20.733021 0.012570154 0.0027063852 0.036316453 -0.0013123771 -20.733021 0 707100 -20.733021 -20.733021 -0.0019197091 -0.0090238839 -0.0061319336 0.0093966901 -20.733021 0 707116 -20.733021 -20.733021 -3.1815708e-05 9.8416156e-05 -6.0289439e-05 -0.00013357384 -20.733021 0 Loop time of 0.786704 on 1 procs for 408 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7325905355 -20.7330205978 -20.7330205978 Force two-norm initial, final = 0.12064 1.13569e-06 Force max component initial, final = 0.104018 2.12488e-07 Final line search alpha, max atom move = 1 2.12488e-07 Iterations, force evaluations = 408 815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60131 | 0.60131 | 0.60131 | 0.0 | 76.43 Neigh | 0.04606 | 0.04606 | 0.04606 | 0.0 | 5.85 Comm | 0.068824 | 0.068824 | 0.068824 | 0.0 | 8.75 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.07 Other | | 0.06986 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54325 ave 54325 max 54325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54325 Ave neighs/atom = 468.319 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 : 707116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707116 -20.739136 -20.739136 -23.655053 30.80424 -35.363916 -66.405483 -20.739136 0 707200 -20.739426 -20.739426 1.6549285 6.4085277 1.8995057 -3.3432479 -20.739426 0 707300 -20.739432 -20.739432 0.040384432 0.25592569 -0.12908536 -0.0056870359 -20.739432 0 707400 -20.739432 -20.739432 -0.18268204 0.17997317 -0.52216155 -0.20585774 -20.739432 0 707500 -20.739432 -20.739432 0.00064901643 0.029943945 -0.041850724 0.013853829 -20.739432 0 707600 -20.739432 -20.739432 5.1694449e-07 -4.1593552e-06 5.8079249e-06 -9.7736233e-08 -20.739432 0 707700 -20.739432 -20.739432 1.4227115e-06 2.169731e-06 2.2396321e-06 -1.4122868e-07 -20.739432 0 707753 -20.739432 -20.739432 4.5139515e-07 2.4337088e-06 4.078669e-07 -1.4873903e-06 -20.739432 0 Loop time of 1.69556 on 1 procs for 637 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7391363609 -20.739431836 -20.739431836 Force two-norm initial, final = 0.106317 3.8988e-09 Force max component initial, final = 0.0844907 3.09521e-09 Final line search alpha, max atom move = 1 3.09521e-09 Iterations, force evaluations = 637 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3808 | 1.3808 | 1.3808 | 0.0 | 81.44 Neigh | 0.11761 | 0.11761 | 0.11761 | 0.0 | 6.94 Comm | 0.061584 | 0.061584 | 0.061584 | 0.0 | 3.63 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.05 Other | | 0.1345 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54333 ave 54333 max 54333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54333 Ave neighs/atom = 468.388 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 : 707753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707753 -20.742539 -20.742539 -11.381804 35.073795 -35.856042 -33.363164 -20.742539 0 707800 -20.742629 -20.742629 0.029968149 -0.17110086 0.01795749 0.24304781 -20.742629 0 707900 -20.742631 -20.742631 -0.56542152 -0.57029773 -1.096226 -0.029740816 -20.742631 0 708000 -20.742631 -20.742631 -0.00673793 -0.016616004 -0.010267263 0.0066694764 -20.742631 0 708100 -20.742631 -20.742631 -0.01079892 0.002708339 0.0014133682 -0.036518468 -20.742631 0 708200 -20.742631 -20.742631 0.00063785587 0.00060429886 0.0040612793 -0.0027520105 -20.742631 0 708300 -20.742631 -20.742631 -0.00024674948 -1.3608696e-06 -0.0019295674 0.0011906798 -20.742631 0 708400 -20.742631 -20.742631 0.00052380943 0.0014651813 0.00079453586 -0.00068828889 -20.742631 0 708459 -20.742631 -20.742631 -3.0894022e-07 -8.8092883e-07 7.3609959e-07 -7.8199143e-07 -20.742631 0 Loop time of 1.73906 on 1 procs for 706 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7425390842 -20.7426314408 -20.7426314408 Force two-norm initial, final = 0.0777845 1.15614e-07 Force max component initial, final = 0.0456121 2.19322e-08 Final line search alpha, max atom move = 0.5 1.09661e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5309 | 1.5309 | 1.5309 | 0.0 | 88.03 Neigh | 0.004848 | 0.004848 | 0.004848 | 0.0 | 0.28 Comm | 0.051288 | 0.051288 | 0.051288 | 0.0 | 2.95 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.05 Other | | 0.1509 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54317 ave 54317 max 54317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54317 Ave neighs/atom = 468.25 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708459 -20.740924 -20.740924 7.4228109 37.000971 -33.178027 18.445489 -20.740924 0 708500 -20.740966 -20.740966 0.69311585 0.45913016 1.3574225 0.26279485 -20.740966 0 708600 -20.740968 -20.740968 -0.1531116 0.40826567 -0.19486716 -0.67273331 -20.740968 0 708700 -20.740969 -20.740969 -0.11004077 -0.039887306 -0.022207247 -0.26802776 -20.740969 0 708800 -20.740969 -20.740969 -0.019641728 -0.12699554 0.083392837 -0.015322477 -20.740969 0 708900 -20.740969 -20.740969 -0.0041944496 -0.0021606849 0.00040012616 -0.01082279 -20.740969 0 709000 -20.740969 -20.740969 1.0094649e-05 2.5403544e-05 1.4737599e-05 -9.8571957e-06 -20.740969 0 709100 -20.740969 -20.740969 2.3653713e-07 -5.3570573e-07 6.7636171e-07 5.6895542e-07 -20.740969 0 709165 -20.740969 -20.740969 -3.2619635e-10 -7.051179e-10 1.5979216e-09 -1.8713928e-09 -20.740969 0 Loop time of 1.72685 on 1 procs for 706 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7409243489 -20.7409690003 -20.7409690003 Force two-norm initial, final = 0.0680218 9.57989e-11 Force max component initial, final = 0.0470641 2.08211e-11 Final line search alpha, max atom move = 0.5 1.04105e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4991 | 1.4991 | 1.4991 | 0.0 | 86.81 Neigh | 0.016592 | 0.016592 | 0.016592 | 0.0 | 0.96 Comm | 0.041534 | 0.041534 | 0.041534 | 0.0 | 2.41 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.05 Other | | 0.1686 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54520 ave 54520 max 54520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54520 Ave neighs/atom = 470 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 : 709165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709165 -20.733352 -20.733352 29.545382 35.608734 -27.601854 80.629266 -20.733352 0 709200 -20.733728 -20.733728 -3.0851654 9.1461453 -8.0795121 -10.322129 -20.733728 0 709300 -20.733749 -20.733749 -0.084436051 -0.087059242 -0.084751048 -0.081497865 -20.733749 0 709400 -20.733749 -20.733749 -0.06312178 -0.076311512 -0.072040148 -0.04101368 -20.733749 0 709500 -20.733749 -20.733749 -0.0097389947 -0.011363404 -0.011055404 -0.0067981767 -20.733749 0 709600 -20.733749 -20.733749 -0.00063281477 7.6146005e-05 -0.00070252772 -0.0012720626 -20.733749 0 709700 -20.733749 -20.733749 -2.5959907e-07 -4.2113785e-07 -7.6068025e-07 4.0302089e-07 -20.733749 0 709800 -20.733749 -20.733749 1.0701637e-08 1.0882904e-08 9.5317039e-09 1.1690302e-08 -20.733749 0 709900 -20.733749 -20.733749 -1.3398282e-10 2.9462373e-10 -2.6800341e-10 -4.2856879e-10 -20.733749 0 709974 -20.733749 -20.733749 -5.6579256e-10 -9.4314194e-10 -1.2615008e-10 -6.2808564e-10 -20.733749 0 Loop time of 1.50939 on 1 procs for 809 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.733351529 -20.7337491506 -20.7337491506 Force two-norm initial, final = 0.121433 1.52339e-12 Force max component initial, final = 0.102564 1.19987e-12 Final line search alpha, max atom move = 1 1.19987e-12 Iterations, force evaluations = 809 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2922 | 1.2922 | 1.2922 | 0.0 | 85.61 Neigh | 0.015361 | 0.015361 | 0.015361 | 0.0 | 1.02 Comm | 0.060708 | 0.060708 | 0.060708 | 0.0 | 4.02 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.06 Other | | 0.14 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54476 ave 54476 max 54476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54476 Ave neighs/atom = 469.621 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 : 709974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709974 -20.720617 -20.720617 50.837854 30.407762 -19.961562 142.06736 -20.720617 0 710000 -20.72163 -20.72163 -10.482819 -6.4233967 -12.352216 -12.672843 -20.72163 0 710100 -20.721727 -20.721727 -0.64483421 0.98473739 -3.3354792 0.41623913 -20.721727 0 710200 -20.721727 -20.721727 -0.38750881 0.11878552 -0.86351961 -0.41779235 -20.721727 0 710300 -20.721728 -20.721728 -0.13277264 -0.024445557 -0.082271857 -0.29160051 -20.721728 0 710400 -20.721728 -20.721728 0.010951688 0.016392216 0.0077055945 0.0087572544 -20.721728 0 710500 -20.721728 -20.721728 0.0034798347 0.002888122 0.0030456241 0.0045057581 -20.721728 0 710600 -20.721728 -20.721728 0.001296098 0.00031464309 0.0023479107 0.0012257404 -20.721728 0 710700 -20.721728 -20.721728 3.0224847e-05 9.7261057e-05 7.3813539e-05 -8.0400055e-05 -20.721728 0 710800 -20.721728 -20.721728 2.7845354e-06 3.686712e-06 7.7808701e-07 3.8888073e-06 -20.721728 0 710900 -20.721728 -20.721728 -2.2978564e-10 -3.6827445e-10 -5.6502521e-10 2.4394274e-10 -20.721728 0 710903 -20.721728 -20.721728 3.3189189e-10 -1.1864125e-09 1.6303869e-10 2.0190495e-09 -20.721728 0 Loop time of 2.02269 on 1 procs for 929 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7206174429 -20.7217275809 -20.7217275809 Force two-norm initial, final = 0.193879 3.21346e-12 Force max component initial, final = 0.180757 2.56865e-12 Final line search alpha, max atom move = 1 2.56865e-12 Iterations, force evaluations = 929 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7265 | 1.7265 | 1.7265 | 0.0 | 85.36 Neigh | 0.031698 | 0.031698 | 0.031698 | 0.0 | 1.57 Comm | 0.085938 | 0.085938 | 0.085938 | 0.0 | 4.25 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.001199 | 0.001199 | 0.001199 | 0.0 | 0.06 Other | | 0.1771 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54468 ave 54468 max 54468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54468 Ave neighs/atom = 469.552 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 : 710903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710903 -20.70486 -20.70486 65.430747 21.824891 -12.596205 187.06355 -20.70486 0 711000 -20.706652 -20.706652 -1.5187823 2.9979739 -3.9045762 -3.6497446 -20.706652 0 711100 -20.706664 -20.706664 0.4695458 0.32399422 -0.19884078 1.283484 -20.706664 0 711200 -20.706665 -20.706665 0.094160289 0.26663742 0.15745866 -0.14161521 -20.706665 0 711300 -20.706665 -20.706665 -0.024125889 0.07275206 0.0907213 -0.23585103 -20.706665 0 711400 -20.706665 -20.706665 0.00097332522 0.0010168837 0.00024821884 0.0016548731 -20.706665 0 711500 -20.706665 -20.706665 8.8484792e-05 -0.0010192352 0.001476135 -0.0001914454 -20.706665 0 711509 -20.706665 -20.706665 -3.1818839e-05 -6.5634687e-05 -6.7271712e-05 3.7449884e-05 -20.706665 0 Loop time of 1.36986 on 1 procs for 606 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.704859825 -20.7066647687 -20.7066647687 Force two-norm initial, final = 0.249765 2.35906e-07 Force max component initial, final = 0.2381 8.56707e-08 Final line search alpha, max atom move = 1 8.56707e-08 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.11 | 1.11 | 1.11 | 0.0 | 81.03 Neigh | 0.06651 | 0.06651 | 0.06651 | 0.0 | 4.86 Comm | 0.048258 | 0.048258 | 0.048258 | 0.0 | 3.52 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.06 Other | | 0.1441 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54457 ave 54457 max 54457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54457 Ave neighs/atom = 469.457 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 : 711509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711509 -20.688264 -20.688264 72.393755 12.730455 -6.7242542 211.17506 -20.688264 0 711600 -20.690436 -20.690436 -1.5101288 -3.6743864 2.7264017 -3.5824015 -20.690436 0 711700 -20.690449 -20.690449 0.46681059 0.36625103 0.54721286 0.48696789 -20.690449 0 711800 -20.69045 -20.69045 -0.050110474 -0.041557136 -0.057937642 -0.050836644 -20.69045 0 711900 -20.69045 -20.69045 0.0024777336 -0.035240459 0.022922158 0.019751502 -20.69045 0 712000 -20.69045 -20.69045 -0.00075734219 -0.0014050606 0.00034617864 -0.0012131446 -20.69045 0 712100 -20.69045 -20.69045 -3.6105476e-05 -9.2430267e-05 -0.0001775005 0.00016161434 -20.69045 0 712200 -20.69045 -20.69045 -9.9163588e-05 9.376338e-05 -0.00020591361 -0.00018534053 -20.69045 0 712222 -20.69045 -20.69045 -2.399254e-08 3.5969327e-08 -1.523814e-07 4.4434457e-08 -20.69045 0 Loop time of 1.80715 on 1 procs for 713 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6882635426 -20.6904496 -20.6904496 Force two-norm initial, final = 0.279931 9.91246e-09 Force max component initial, final = 0.268925 2.39516e-09 Final line search alpha, max atom move = 0.5 1.19758e-09 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4977 | 1.4977 | 1.4977 | 0.0 | 82.88 Neigh | 0.075744 | 0.075744 | 0.075744 | 0.0 | 4.19 Comm | 0.058351 | 0.058351 | 0.058351 | 0.0 | 3.23 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.05 Other | | 0.1742 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54465 ave 54465 max 54465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54465 Ave neighs/atom = 469.526 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712222 -20.672318 -20.672318 71.87659 4.6255226 -2.8679824 213.87223 -20.672318 0 712300 -20.674461 -20.674461 5.0931899 7.2956365 8.5801817 -0.59624854 -20.674461 0 712400 -20.674517 -20.674517 0.22454376 0.53350852 0.56362723 -0.42350446 -20.674517 0 712500 -20.674517 -20.674517 -0.19314437 -0.25770178 -0.26827436 -0.053456972 -20.674517 0 712600 -20.674517 -20.674517 0.049694689 0.41584969 -0.24232738 -0.024438249 -20.674517 0 712700 -20.674517 -20.674517 0.024903347 0.048900753 0.0087608718 0.017048418 -20.674517 0 712800 -20.674517 -20.674517 -3.411072e-05 0.0013521429 -0.00089746195 -0.00055701313 -20.674517 0 712900 -20.674517 -20.674517 -2.1766221e-05 1.2667116e-05 -5.6707706e-05 -2.1258073e-05 -20.674517 0 712928 -20.674517 -20.674517 -8.5201117e-09 -2.923126e-08 7.9693207e-10 2.8739924e-09 -20.674517 0 Loop time of 1.98377 on 1 procs for 706 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6723179603 -20.6745174775 -20.6745174775 Force two-norm initial, final = 0.28287 4.81306e-09 Force max component initial, final = 0.272517 1.11911e-09 Final line search alpha, max atom move = 0.5 5.59554e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6137 | 1.6137 | 1.6137 | 0.0 | 81.34 Neigh | 0.089391 | 0.089391 | 0.089391 | 0.0 | 4.51 Comm | 0.096004 | 0.096004 | 0.096004 | 0.0 | 4.84 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.05 Other | | 0.1836 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54439 ave 54439 max 54439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54439 Ave neighs/atom = 469.302 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 : 712928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712928 -20.657782 -20.657782 66.878723 -1.931019 -0.65972667 203.22691 -20.657782 0 713000 -20.659714 -20.659714 -0.64775531 -1.4270028 0.1521814 -0.66844455 -20.659714 0 713100 -20.659746 -20.659746 0.052118726 0.055748105 0.18839352 -0.087785452 -20.659746 0 713200 -20.659746 -20.659746 -0.0037174802 0.025008401 -0.0099277146 -0.026233127 -20.659746 0 713300 -20.659746 -20.659746 0.0049146919 0.012275378 0.0051846564 -0.0027159592 -20.659746 0 713400 -20.659746 -20.659746 -0.0076184508 -0.018201634 0.015816478 -0.020470196 -20.659746 0 713500 -20.659746 -20.659746 -0.017623587 -0.021848431 -0.017253028 -0.013769302 -20.659746 0 713566 -20.659746 -20.659746 -0.00088311112 -0.0010775271 -0.00050961874 -0.0010621876 -20.659746 0 Loop time of 1.58559 on 1 procs for 638 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6577819767 -20.659745811 -20.659745811 Force two-norm initial, final = 0.268606 2.34669e-06 Force max component initial, final = 0.259109 1.37476e-06 Final line search alpha, max atom move = 1 1.37476e-06 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2756 | 1.2756 | 1.2756 | 0.0 | 80.45 Neigh | 0.10097 | 0.10097 | 0.10097 | 0.0 | 6.37 Comm | 0.052139 | 0.052139 | 0.052139 | 0.0 | 3.29 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.05 Other | | 0.1558 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54435 ave 54435 max 54435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54435 Ave neighs/atom = 469.267 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 : 713566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713566 -20.644958 -20.644958 60.200865 -5.1159269 0.33743621 185.38109 -20.644958 0 713600 -20.646472 -20.646472 1.2386825 -8.6950327 26.314939 -13.903859 -20.646472 0 713700 -20.646578 -20.646578 2.0199031 2.9671581 0.79567743 2.2968737 -20.646578 0 713800 -20.64658 -20.64658 -0.018973837 -0.10841665 0.061516043 -0.010020903 -20.64658 0 713900 -20.64658 -20.64658 -0.0024378861 -0.006402243 -0.0050666482 0.004155233 -20.64658 0 713995 -20.64658 -20.64658 -0.0045416806 -0.0039065761 -0.007109732 -0.0026087338 -20.64658 0 Loop time of 1.05307 on 1 procs for 429 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6449584327 -20.6465797397 -20.6465797397 Force two-norm initial, final = 0.24495 1.09041e-05 Force max component initial, final = 0.236494 9.07441e-06 Final line search alpha, max atom move = 1 9.07441e-06 Iterations, force evaluations = 429 857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86429 | 0.86429 | 0.86429 | 0.0 | 82.07 Neigh | 0.063833 | 0.063833 | 0.063833 | 0.0 | 6.06 Comm | 0.042923 | 0.042923 | 0.042923 | 0.0 | 4.08 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.05 Other | | 0.08133 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54369 ave 54369 max 54369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54369 Ave neighs/atom = 468.698 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713995 -20.644464 -20.644464 8.8002797 2.0258528 -2.9323001 27.307287 -20.644464 0 714000 -20.644488 -20.644488 -18.639459 -13.078289 -18.214422 -24.625666 -20.644488 0 714100 -20.644503 -20.644503 -0.19616387 -0.14498891 0.21461431 -0.65811702 -20.644503 0 714200 -20.644503 -20.644503 -0.062000567 0.11678744 -0.19013067 -0.11265847 -20.644503 0 714300 -20.644503 -20.644503 -0.0083916655 -0.021726643 -0.012699719 0.0092513652 -20.644503 0 714400 -20.644503 -20.644503 0.00026284915 0.004714804 -0.0029428216 -0.00098343492 -20.644503 0 714500 -20.644503 -20.644503 0.00059194849 0.00025669933 0.0034410183 -0.0019218722 -20.644503 0 714600 -20.644503 -20.644503 2.1463919e-06 -6.6573394e-05 0.00025525936 -0.00018224679 -20.644503 0 714700 -20.644503 -20.644503 1.0018063e-06 4.9159722e-06 -1.6049229e-06 -3.0563039e-07 -20.644503 0 714800 -20.644503 -20.644503 -1.5847042e-06 -3.5314053e-06 -8.935152e-07 -3.2919221e-07 -20.644503 0 714900 -20.644503 -20.644503 -1.6812606e-07 -3.4291821e-07 8.4165697e-08 -2.4562566e-07 -20.644503 0 715000 -20.644503 -20.644503 -2.4398299e-09 -1.2472543e-09 -6.0483544e-09 -2.3880888e-11 -20.644503 0 715020 -20.644503 -20.644503 -8.6002143e-10 -1.4824546e-09 7.574902e-11 -1.1733587e-09 -20.644503 0 Loop time of 1.93456 on 1 procs for 1025 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6444641281 -20.644503455 -20.644503455 Force two-norm initial, final = 0.0363441 3.04335e-12 Force max component initial, final = 0.0348554 1.89238e-12 Final line search alpha, max atom move = 1 1.89238e-12 Iterations, force evaluations = 1025 2047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6666 | 1.6666 | 1.6666 | 0.0 | 86.15 Neigh | 0.010341 | 0.010341 | 0.010341 | 0.0 | 0.53 Comm | 0.054076 | 0.054076 | 0.054076 | 0.0 | 2.80 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0011687 | 0.0011687 | 0.0011687 | 0.0 | 0.06 Other | | 0.2021 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54339 ave 54339 max 54339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54339 Ave neighs/atom = 468.44 Neighbor list builds = 9 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 : 715020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715020 -20.631853 -20.631853 52.593354 -7.0326739 0.58759727 164.22514 -20.631853 0 715100 -20.633103 -20.633103 -0.61017457 -2.584199 -1.3007162 2.0543915 -20.633103 0 715200 -20.63312 -20.63312 -0.46563019 -0.61702039 -0.40453058 -0.3753396 -20.63312 0 715300 -20.63312 -20.63312 -0.39028488 -0.19485842 -0.56301323 -0.412983 -20.63312 0 715400 -20.63312 -20.63312 -0.22265498 -0.24129571 -0.23158342 -0.19508581 -20.63312 0 715500 -20.63312 -20.63312 0.11983193 0.16995687 0.14159217 0.047946752 -20.63312 0 715600 -20.63312 -20.63312 -0.03436918 -0.059266469 -0.048499005 0.0046579353 -20.63312 0 715700 -20.63312 -20.63312 0.00032395122 0.00092341324 0.00090502715 -0.00085658672 -20.63312 0 715750 -20.63312 -20.63312 1.1395864e-05 4.1513077e-05 3.7490598e-05 -4.4816084e-05 -20.63312 0 Loop time of 1.16536 on 1 procs for 730 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6318529725 -20.6331202033 -20.6331202033 Force two-norm initial, final = 0.216967 2.0915e-07 Force max component initial, final = 0.209638 5.72085e-08 Final line search alpha, max atom move = 0.5 2.86042e-08 Iterations, force evaluations = 730 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96436 | 0.96436 | 0.96436 | 0.0 | 82.75 Neigh | 0.049767 | 0.049767 | 0.049767 | 0.0 | 4.27 Comm | 0.039798 | 0.039798 | 0.039798 | 0.0 | 3.42 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.07 Other | | 0.1104 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54298 ave 54298 max 54298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54298 Ave neighs/atom = 468.086 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 : 715750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715750 -20.62262 -20.62262 43.679006 -8.4902357 0.65851179 138.86874 -20.62262 0 715800 -20.623502 -20.623502 2.0450158 3.8323045 1.1827842 1.1199588 -20.623502 0 715900 -20.623541 -20.623541 0.20680789 -0.0071257349 0.21397392 0.41357549 -20.623541 0 716000 -20.623541 -20.623541 0.092898027 0.31257943 -0.098760166 0.064874818 -20.623541 0 716100 -20.623541 -20.623541 0.0050807857 0.0058238171 0.12786993 -0.11845139 -20.623541 0 716200 -20.623541 -20.623541 0.0019553668 -0.0099498146 -0.0075389818 0.023354897 -20.623541 0 716300 -20.623541 -20.623541 0.00058432479 0.00084797618 0.0024360624 -0.0015310642 -20.623541 0 716400 -20.623541 -20.623541 6.8750616e-05 7.7934368e-05 4.4796338e-05 8.3521143e-05 -20.623541 0 716456 -20.623541 -20.623541 1.3607169e-09 -1.1553969e-08 3.8530329e-09 1.1783087e-08 -20.623541 0 Loop time of 1.90375 on 1 procs for 706 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6226196923 -20.6235409559 -20.6235409559 Force two-norm initial, final = 0.183641 1.55719e-09 Force max component initial, final = 0.177358 3.23937e-10 Final line search alpha, max atom move = 0.5 1.61969e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6147 | 1.6147 | 1.6147 | 0.0 | 84.82 Neigh | 0.089881 | 0.089881 | 0.089881 | 0.0 | 4.72 Comm | 0.043993 | 0.043993 | 0.043993 | 0.0 | 2.31 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.01686 | 0.01686 | 0.01686 | 0.0 | 0.89 Other | | 0.1381 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54258 ave 54258 max 54258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54258 Ave neighs/atom = 467.741 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 : 716456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716456 -20.615058 -20.615058 35.705664 -8.1940561 0.79921398 114.51183 -20.615058 0 716500 -20.61566 -20.61566 -0.65899024 -0.45962521 -0.45050693 -1.0668386 -20.61566 0 716600 -20.615691 -20.615691 0.057745078 0.44116192 -0.20405191 -0.063874776 -20.615691 0 716700 -20.615691 -20.615691 0.097397061 0.11531099 -0.059548118 0.23642831 -20.615691 0 716800 -20.615691 -20.615691 0.00073309385 0.0037146787 0.00066726254 -0.0021826597 -20.615691 0 716900 -20.615691 -20.615691 -0.00062550742 0.000271371 8.8793255e-05 -0.0022366865 -20.615691 0 716940 -20.615691 -20.615691 -2.9294852e-05 -2.1857988e-05 -2.7193625e-05 -3.8832944e-05 -20.615691 0 Loop time of 0.997505 on 1 procs for 484 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6150576717 -20.6156911855 -20.6156911855 Force two-norm initial, final = 0.1515 9.26757e-08 Force max component initial, final = 0.146313 4.96175e-08 Final line search alpha, max atom move = 1 4.96175e-08 Iterations, force evaluations = 484 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8028 | 0.8028 | 0.8028 | 0.0 | 80.48 Neigh | 0.026473 | 0.026473 | 0.026473 | 0.0 | 2.65 Comm | 0.04037 | 0.04037 | 0.04037 | 0.0 | 4.05 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.05 Other | | 0.1272 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54250 ave 54250 max 54250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54250 Ave neighs/atom = 467.672 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 : 716940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716940 -20.609089 -20.609089 27.83892 -7.5388005 0.65448418 90.401076 -20.609089 0 717000 -20.609484 -20.609484 1.0390077 0.73784753 0.19594024 2.1832355 -20.609484 0 717100 -20.609491 -20.609491 -0.46226188 -0.19285598 -0.68379822 -0.51013144 -20.609491 0 717200 -20.609491 -20.609491 -0.072325837 -0.42756829 0.32849925 -0.11790847 -20.609491 0 717300 -20.609491 -20.609491 0.056529179 0.089819448 0.019152262 0.060615827 -20.609491 0 717400 -20.609492 -20.609492 0.00087416691 0.008808601 -0.0009220217 -0.0052640786 -20.609492 0 717500 -20.609492 -20.609492 8.3655267e-05 4.9825689e-05 0.00011912424 8.2015874e-05 -20.609492 0 717600 -20.609492 -20.609492 1.5095642e-08 1.002939e-08 -7.6885591e-08 1.1214313e-07 -20.609492 0 717646 -20.609492 -20.609492 -4.683058e-10 -8.4630445e-10 1.4960313e-10 -7.0821606e-10 -20.609492 0 Loop time of 1.50072 on 1 procs for 706 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6090890451 -20.6094915015 -20.6094915015 Force two-norm initial, final = 0.119712 4.45575e-11 Force max component initial, final = 0.115549 9.19751e-12 Final line search alpha, max atom move = 0.5 4.59876e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2448 | 1.2448 | 1.2448 | 0.0 | 82.95 Neigh | 0.015294 | 0.015294 | 0.015294 | 0.0 | 1.02 Comm | 0.055026 | 0.055026 | 0.055026 | 0.0 | 3.67 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.06 Other | | 0.1845 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54239 ave 54239 max 54239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54239 Ave neighs/atom = 467.578 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 : 717646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717646 -20.604626 -20.604626 20.909736 -5.7669589 0.70178573 67.794383 -20.604626 0 717700 -20.604849 -20.604849 -1.4533891 -1.8046273 -0.19916386 -2.356376 -20.604849 0 717800 -20.604856 -20.604856 0.015128968 -0.0012727148 0.12857247 -0.081912853 -20.604856 0 717900 -20.604856 -20.604856 0.00050417348 0.0036688737 0.002993241 -0.0051495942 -20.604856 0 718000 -20.604856 -20.604856 -5.8107201e-05 -0.00013564248 -4.1670299e-05 2.9911763e-06 -20.604856 0 718100 -20.604856 -20.604856 5.5992848e-05 0.0051841529 0.0017872404 -0.0068034148 -20.604856 0 718200 -20.604856 -20.604856 0.00075219394 -0.0034869892 0.0021520157 0.0035915554 -20.604856 0 718300 -20.604856 -20.604856 -0.00053697488 0.00025162658 -0.00028079212 -0.0015817591 -20.604856 0 718400 -20.604856 -20.604856 2.1247953e-05 -4.1881336e-05 -4.0941478e-06 0.00010971934 -20.604856 0 718500 -20.604856 -20.604856 2.658833e-05 3.8194365e-05 1.9969831e-05 2.1600795e-05 -20.604856 0 718600 -20.604856 -20.604856 -3.6084405e-07 -3.5566568e-07 -2.2227336e-07 -5.045931e-07 -20.604856 0 718700 -20.604856 -20.604856 1.0933044e-09 1.98543e-09 -1.4443518e-09 2.7388349e-09 -20.604856 0 718800 -20.604856 -20.604856 -1.3067213e-09 -5.718952e-10 -1.5698393e-09 -1.7784292e-09 -20.604856 0 718806 -20.604856 -20.604856 -8.1478749e-11 -3.2468233e-10 -2.5545802e-10 3.3570411e-10 -20.604856 0 Loop time of 2.43241 on 1 procs for 1160 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6046264978 -20.6048556833 -20.6048556833 Force two-norm initial, final = 0.0897674 7.679e-13 Force max component initial, final = 0.0866785 4.29217e-13 Final line search alpha, max atom move = 1 4.29217e-13 Iterations, force evaluations = 1160 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9713 | 1.9713 | 1.9713 | 0.0 | 81.04 Neigh | 0.04531 | 0.04531 | 0.04531 | 0.0 | 1.86 Comm | 0.12636 | 0.12636 | 0.12636 | 0.0 | 5.19 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.01 Modify | 0.017584 | 0.017584 | 0.017584 | 0.0 | 0.72 Other | | 0.2715 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54204 ave 54204 max 54204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54204 Ave neighs/atom = 467.276 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 : 718806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718806 -20.601613 -20.601613 13.616466 -4.6640287 0.38258542 45.130841 -20.601613 0 718900 -20.601718 -20.601718 0.21374264 0.24598066 0.01202226 0.38322501 -20.601718 0 719000 -20.601719 -20.601719 0.020465462 -0.0077263597 -0.01009449 0.079217237 -20.601719 0 719100 -20.601719 -20.601719 -0.00012162586 0.010812654 0.0086132233 -0.019790755 -20.601719 0 719200 -20.601719 -20.601719 -0.0023478848 -0.003337768 -0.0034058279 -0.00030005852 -20.601719 0 719300 -20.601719 -20.601719 -0.0013661911 -0.0019570647 -0.0018825383 -0.00025897033 -20.601719 0 719400 -20.601719 -20.601719 -0.00048578308 -0.00056808199 -0.00055951994 -0.00032974731 -20.601719 0 719402 -20.601719 -20.601719 0.00091243349 0.0009827594 0.00099010388 0.0007644372 -20.601719 0 Loop time of 1.08943 on 1 procs for 596 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6016130023 -20.6017188359 -20.6017188359 Force two-norm initial, final = 0.0599 2.05485e-06 Force max component initial, final = 0.057715 1.26635e-06 Final line search alpha, max atom move = 1 1.26635e-06 Iterations, force evaluations = 596 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89203 | 0.89203 | 0.89203 | 0.0 | 81.88 Neigh | 0.014627 | 0.014627 | 0.014627 | 0.0 | 1.34 Comm | 0.047679 | 0.047679 | 0.047679 | 0.0 | 4.38 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.07 Other | | 0.1341 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54194 ave 54194 max 54194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54194 Ave neighs/atom = 467.19 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 : 719402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719402 -20.600005 -20.600005 7.6164145 -1.8244842 0.1918987 24.481829 -20.600005 0 719500 -20.600037 -20.600037 -0.10343459 -0.50786486 -0.20234712 0.3999082 -20.600037 0 719600 -20.600037 -20.600037 -0.17512716 -0.12208516 -0.16438134 -0.23891499 -20.600037 0 719700 -20.600037 -20.600037 0.046299173 0.14567819 -0.21344488 0.2066642 -20.600037 0 719800 -20.600037 -20.600037 0.011353141 0.0070597414 0.026513862 0.00048581953 -20.600037 0 719900 -20.600037 -20.600037 0.00051158711 -0.00082121587 0.00019180528 0.0021641719 -20.600037 0 720000 -20.600037 -20.600037 -5.7127667e-05 -0.00011006378 -3.4910882e-05 -2.6408344e-05 -20.600037 0 720100 -20.600037 -20.600037 -2.6892492e-07 -2.4099448e-08 6.8208378e-07 -1.4647591e-06 -20.600037 0 720200 -20.600037 -20.600037 -1.764073e-08 1.8636493e-07 4.2871568e-08 -2.8215869e-07 -20.600037 0 720204 -20.600037 -20.600037 4.8499172e-08 5.3754532e-07 4.2379515e-08 -4.3442732e-07 -20.600037 0 Loop time of 1.32195 on 1 procs for 802 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 = -20.6000049158 -20.6000371208 -20.6000371208 Force two-norm initial, final = 0.0324225 8.96118e-10 Force max component initial, final = 0.031313 6.87599e-10 Final line search alpha, max atom move = 1 6.87599e-10 Iterations, force evaluations = 802 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1256 | 1.1256 | 1.1256 | 0.0 | 85.15 Neigh | 0.0047331 | 0.0047331 | 0.0047331 | 0.0 | 0.36 Comm | 0.043354 | 0.043354 | 0.043354 | 0.0 | 3.28 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.07 Other | | 0.1471 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54131 ave 54131 max 54131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54131 Ave neighs/atom = 466.647 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 : 720204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720204 -20.599781 -20.599781 1.5272213 0.2701945 0.39031793 3.9211516 -20.599781 0 720300 -20.599784 -20.599784 -0.054255999 -0.035144221 -0.052007424 -0.075616353 -20.599784 0 720400 -20.599784 -20.599784 0.0086695273 0.010505533 0.025457876 -0.0099548272 -20.599784 0 720500 -20.599784 -20.599784 0.0010965996 0.00077918662 0.0015268484 0.00098376374 -20.599784 0 720559 -20.599784 -20.599784 8.4981924e-07 -1.2847097e-06 4.2966473e-06 -4.6247991e-07 -20.599784 0 Loop time of 0.676032 on 1 procs for 355 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.59978149 -20.5997838153 -20.5997838153 Force two-norm initial, final = 0.00550448 5.60904e-07 Force max component initial, final = 0.0050157 1.12272e-07 Final line search alpha, max atom move = 0.5 5.61359e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59602 | 0.59602 | 0.59602 | 0.0 | 88.16 Neigh | 0.0026951 | 0.0026951 | 0.0026951 | 0.0 | 0.40 Comm | 0.019758 | 0.019758 | 0.019758 | 0.0 | 2.92 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.07 Other | | 0.05702 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54136 ave 54136 max 54136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54136 Ave neighs/atom = 466.69 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 : 720559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720559 -20.600934 -20.600934 -5.0975973 1.4064406 -0.39192757 -16.307305 -20.600934 0 720600 -20.600949 -20.600949 -0.38303073 -0.14721136 1.5800805 -2.5819613 -20.600949 0 720700 -20.60095 -20.60095 0.078912225 -0.47829462 0.55961468 0.15541662 -20.60095 0 720800 -20.60095 -20.60095 -0.083180382 -0.23386788 0.01104731 -0.026720579 -20.60095 0 720900 -20.60095 -20.60095 0.018630734 -0.11665328 0.12396716 0.048578329 -20.60095 0 721000 -20.60095 -20.60095 -0.015802441 -0.021266624 -0.049939396 0.023798696 -20.60095 0 721100 -20.60095 -20.60095 -0.0066915178 -0.011012746 -0.0019260972 -0.0071357101 -20.60095 0 721200 -20.60095 -20.60095 -0.0017797436 0.0016680659 -0.0041390874 -0.0028682092 -20.60095 0 721268 -20.60095 -20.60095 8.6585664e-06 -0.00017616828 -0.00017858642 0.00038073039 -20.60095 0 Loop time of 1.3263 on 1 procs for 709 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6009343089 -20.6009501752 -20.6009501752 Force two-norm initial, final = 0.0216676 1.40753e-06 Force max component initial, final = 0.0208597 4.87014e-07 Final line search alpha, max atom move = 0.5 2.43507e-07 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1492 | 1.1492 | 1.1492 | 0.0 | 86.65 Neigh | 0.004636 | 0.004636 | 0.004636 | 0.0 | 0.35 Comm | 0.039216 | 0.039216 | 0.039216 | 0.0 | 2.96 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.07 Other | | 0.1322 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54157 ave 54157 max 54157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54157 Ave neighs/atom = 466.871 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 : 721268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721268 -20.603478 -20.603478 -10.883221 3.3100792 -0.29363258 -35.666111 -20.603478 0 721300 -20.603545 -20.603545 -1.7725218 -3.4432729 -1.7937714 -0.080521226 -20.603545 0 721400 -20.603548 -20.603548 -0.42960241 -0.2724923 -0.42233106 -0.59398387 -20.603548 0 721500 -20.603549 -20.603549 0.18220527 -0.083100501 0.21364565 0.41607065 -20.603549 0 721600 -20.603549 -20.603549 -0.02217763 -0.064201902 0.077629173 -0.07996016 -20.603549 0 721700 -20.603549 -20.603549 -2.9450552e-05 0.011197656 -0.0029851381 -0.0083008697 -20.603549 0 721800 -20.603549 -20.603549 -0.0032073673 -0.0029308839 -0.013565933 0.0068747155 -20.603549 0 721900 -20.603549 -20.603549 -0.00019626109 0.0010564322 0.00096015636 -0.0026053719 -20.603549 0 722000 -20.603549 -20.603549 0.0024308561 0.0027616066 0.0019571596 0.0025738019 -20.603549 0 722032 -20.603549 -20.603549 -5.8048541e-07 -1.6458982e-06 -7.3718347e-06 7.2762767e-06 -20.603549 0 Loop time of 1.33275 on 1 procs for 764 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6034782146 -20.6035493198 -20.6035493198 Force two-norm initial, final = 0.0472851 2.3406e-07 Force max component initial, final = 0.04562 5.88881e-08 Final line search alpha, max atom move = 0.5 2.9444e-08 Iterations, force evaluations = 764 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1017 | 1.1017 | 1.1017 | 0.0 | 82.67 Neigh | 0.0054305 | 0.0054305 | 0.0054305 | 0.0 | 0.41 Comm | 0.044329 | 0.044329 | 0.044329 | 0.0 | 3.33 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.08 Other | | 0.18 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54158 ave 54158 max 54158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54158 Ave neighs/atom = 466.879 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 : 722032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722032 -20.607456 -20.607456 -16.949555 4.6804834 -0.59594417 -54.933206 -20.607456 0 722100 -20.607622 -20.607622 0.35016334 2.1633466 -0.40199646 -0.71086012 -20.607622 0 722200 -20.607625 -20.607625 -0.15781822 -0.067459994 0.015821253 -0.42181591 -20.607625 0 722300 -20.607625 -20.607625 -0.1852082 -0.25138182 -0.23172235 -0.072520424 -20.607625 0 722400 -20.607625 -20.607625 0.0205511 0.00013768551 -0.012716819 0.074232434 -20.607625 0 722500 -20.607625 -20.607625 0.0048460761 0.0078745248 0.0031847421 0.0034789613 -20.607625 0 722600 -20.607625 -20.607625 0.0026449973 0.004400301 -0.00018529485 0.0037199856 -20.607625 0 722700 -20.607625 -20.607625 0.00090136765 0.00030659538 0.0011080166 0.001289491 -20.607625 0 722738 -20.607625 -20.607625 3.7714086e-07 -8.8426847e-07 4.1707395e-06 -2.1550485e-06 -20.607625 0 Loop time of 1.27802 on 1 procs for 706 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6074558872 -20.6076249591 -20.6076249591 Force two-norm initial, final = 0.0727485 3.18018e-07 Force max component initial, final = 0.0702554 7.36082e-08 Final line search alpha, max atom move = 0.5 3.68041e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0758 | 1.0758 | 1.0758 | 0.0 | 84.18 Neigh | 0.016758 | 0.016758 | 0.016758 | 0.0 | 1.31 Comm | 0.051847 | 0.051847 | 0.051847 | 0.0 | 4.06 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.06 Other | | 0.1326 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54212 ave 54212 max 54212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54212 Ave neighs/atom = 467.345 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 : 722738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722738 -20.612926 -20.612926 -23.078106 5.7826428 -0.82141827 -74.195543 -20.612926 0 722800 -20.613228 -20.613228 0.31382703 -0.76055624 0.83274885 0.86928848 -20.613228 0 722900 -20.613237 -20.613237 -0.059056766 -0.14161702 -0.16504338 0.1294901 -20.613237 0 723000 -20.613238 -20.613238 -0.022245958 -0.093883587 -0.012570941 0.039716654 -20.613238 0 723100 -20.613238 -20.613238 -0.00719663 -0.0097482606 -0.0039033122 -0.0079383172 -20.613238 0 723200 -20.613238 -20.613238 0.0010898409 -0.00071015188 0.0019583303 0.0020213444 -20.613238 0 723300 -20.613238 -20.613238 0.00019752355 0.00037656596 3.9284658e-05 0.00017672004 -20.613238 0 723400 -20.613238 -20.613238 -0.00057701246 8.669788e-05 -0.00096949099 -0.00084824426 -20.613238 0 723466 -20.613238 -20.613238 -9.3102665e-06 -8.0162346e-06 -7.5086646e-05 5.5172081e-05 -20.613238 0 Loop time of 1.45544 on 1 procs for 728 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6129264865 -20.6132375681 -20.6132375681 Force two-norm initial, final = 0.0981715 1.37809e-07 Force max component initial, final = 0.0948716 9.59878e-08 Final line search alpha, max atom move = 1 9.59878e-08 Iterations, force evaluations = 728 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2113 | 1.2113 | 1.2113 | 0.0 | 83.23 Neigh | 0.025353 | 0.025353 | 0.025353 | 0.0 | 1.74 Comm | 0.056387 | 0.056387 | 0.056387 | 0.0 | 3.87 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.07 Other | | 0.1612 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54219 ave 54219 max 54219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54219 Ave neighs/atom = 467.405 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 : 723466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723466 -20.619967 -20.619967 -28.908435 6.6663451 -0.84771547 -92.543936 -20.619967 0 723500 -20.620431 -20.620431 -3.8144036 -5.3998122 -6.8982624 0.85486373 -20.620431 0 723600 -20.620463 -20.620463 -0.2473407 -0.17319328 -0.40507462 -0.16375419 -20.620463 0 723700 -20.620463 -20.620463 -0.042849893 -0.086725652 -0.025815 -0.016009027 -20.620463 0 723800 -20.620463 -20.620463 -0.00042131818 -0.00036030533 -0.0010324358 0.00012878659 -20.620463 0 723900 -20.620463 -20.620463 0.00042752388 3.8745885e-05 0.0005718334 0.00067199237 -20.620463 0 724000 -20.620463 -20.620463 5.0137161e-05 4.5761173e-05 -4.9449393e-06 0.00010959525 -20.620463 0 724100 -20.620463 -20.620463 1.000009e-06 1.6906322e-07 3.1390229e-07 2.5170614e-06 -20.620463 0 724198 -20.620463 -20.620463 -3.1901385e-07 1.349506e-07 -2.5434398e-07 -8.3764817e-07 -20.620463 0 Loop time of 1.65986 on 1 procs for 732 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.619967239 -20.620463464 -20.620463464 Force two-norm initial, final = 0.122431 1.13406e-09 Force max component initial, final = 0.118301 1.07078e-09 Final line search alpha, max atom move = 1 1.07078e-09 Iterations, force evaluations = 732 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2967 | 1.2967 | 1.2967 | 0.0 | 78.12 Neigh | 0.045398 | 0.045398 | 0.045398 | 0.0 | 2.74 Comm | 0.092074 | 0.092074 | 0.092074 | 0.0 | 5.55 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.06 Other | | 0.2246 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54240 ave 54240 max 54240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54240 Ave neighs/atom = 467.586 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 : 724198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724198 -20.628661 -20.628661 -35.15744 6.6558696 -0.89102595 -111.23716 -20.628661 0 724200 -20.628702 -20.628702 -15.750302 -23.059393 -22.283587 -1.9079255 -20.628702 0 724300 -20.629385 -20.629385 -0.41501297 2.5793389 0.11446752 -3.9388453 -20.629385 0 724400 -20.629389 -20.629389 0.18168266 0.016422271 0.34223242 0.1863933 -20.629389 0 724500 -20.62939 -20.62939 0.041524334 0.23405839 0.1798503 -0.28933568 -20.62939 0 724600 -20.62939 -20.62939 -0.0073246191 -0.027101981 -0.030527812 0.035655936 -20.62939 0 724700 -20.62939 -20.62939 -0.00026540051 -0.0018138206 -0.0054432479 0.0064608669 -20.62939 0 724718 -20.62939 -20.62939 0.004486498 0.0031839878 0.0035177674 0.0067577388 -20.62939 0 Loop time of 1.39719 on 1 procs for 520 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6286610348 -20.6293896015 -20.6293896015 Force two-norm initial, final = 0.147038 1.08852e-05 Force max component initial, final = 0.142149 8.63565e-06 Final line search alpha, max atom move = 1 8.63565e-06 Iterations, force evaluations = 520 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1243 | 1.1243 | 1.1243 | 0.0 | 80.47 Neigh | 0.090711 | 0.090711 | 0.090711 | 0.0 | 6.49 Comm | 0.04687 | 0.04687 | 0.04687 | 0.0 | 3.35 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.05 Other | | 0.1344 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54240 ave 54240 max 54240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54240 Ave neighs/atom = 467.586 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 : 724718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724718 -20.639089 -20.639089 -40.98169 6.3979597 -0.51302147 -128.83001 -20.639089 0 724800 -20.640065 -20.640065 -0.062114122 -0.89541297 1.5233818 -0.81431118 -20.640065 0 724900 -20.640089 -20.640089 0.2348987 0.38902282 0.21652466 0.099148627 -20.640089 0 725000 -20.640089 -20.640089 -0.019006887 -0.052171005 -0.020566025 0.015716368 -20.640089 0 725100 -20.640089 -20.640089 0.10283198 0.15167352 0.09302376 0.063798673 -20.640089 0 725200 -20.640089 -20.640089 -0.00047436149 -0.0032786042 0.0045055771 -0.0026500574 -20.640089 0 725300 -20.640089 -20.640089 -0.0013462791 -0.0014662209 -0.00060023757 -0.0019723789 -20.640089 0 725352 -20.640089 -20.640089 -0.00022192089 -8.8613871e-05 -0.00064087165 6.3722846e-05 -20.640089 0 Loop time of 1.46038 on 1 procs for 634 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6390889589 -20.6400888324 -20.6400888324 Force two-norm initial, final = 0.170241 8.32601e-07 Force max component initial, final = 0.164564 8.18287e-07 Final line search alpha, max atom move = 1 8.18287e-07 Iterations, force evaluations = 634 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1512 | 1.1512 | 1.1512 | 0.0 | 78.83 Neigh | 0.048759 | 0.048759 | 0.048759 | 0.0 | 3.34 Comm | 0.042831 | 0.042831 | 0.042831 | 0.0 | 2.93 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.07 Other | | 0.2164 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54236 ave 54236 max 54236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54236 Ave neighs/atom = 467.552 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 : 725352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725352 -20.651302 -20.651302 -47.042918 4.7505025 -0.10557748 -145.77368 -20.651302 0 725400 -20.652532 -20.652532 -1.2086154 0.31181693 -2.8272264 -1.1104366 -20.652532 0 725500 -20.652607 -20.652607 0.018899136 0.062696068 0.028712044 -0.034710705 -20.652607 0 725600 -20.652607 -20.652607 0.02847329 0.0272975 0.025441269 0.032681101 -20.652607 0 725700 -20.652607 -20.652607 0.0020627451 -0.0094657094 0.018179202 -0.002525257 -20.652607 0 725800 -20.652607 -20.652607 -6.9503486e-05 0.00017714208 -0.0006758014 0.00029014887 -20.652607 0 725900 -20.652607 -20.652607 -1.9705418e-05 0.00014545873 -0.0002792339 7.4658915e-05 -20.652607 0 726000 -20.652607 -20.652607 8.7555306e-05 -0.00012800109 -0.00039105271 0.00078171972 -20.652607 0 726100 -20.652607 -20.652607 3.2362091e-06 -4.1706612e-06 1.2598071e-05 1.2812171e-06 -20.652607 0 726143 -20.652607 -20.652607 -7.4694291e-07 -7.6434418e-07 3.0805568e-07 -1.7845402e-06 -20.652607 0 Loop time of 1.60856 on 1 procs for 791 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.651301767 -20.6526074652 -20.6526074652 Force two-norm initial, final = 0.192519 2.83171e-09 Force max component initial, final = 0.186119 2.27848e-09 Final line search alpha, max atom move = 1 2.27848e-09 Iterations, force evaluations = 791 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.32 | 1.32 | 1.32 | 0.0 | 82.06 Neigh | 0.036913 | 0.036913 | 0.036913 | 0.0 | 2.29 Comm | 0.06768 | 0.06768 | 0.06768 | 0.0 | 4.21 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0010915 | 0.0010915 | 0.0010915 | 0.0 | 0.07 Other | | 0.1827 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54276 ave 54276 max 54276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54276 Ave neighs/atom = 467.897 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 : 726143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726143 -20.665265 -20.665265 -52.486022 1.9529608 0.76288846 -160.17392 -20.665265 0 726200 -20.666805 -20.666805 -7.0139043 -6.3725649 4.8500051 -19.519153 -20.666805 0 726300 -20.666878 -20.666878 0.060171562 -0.41653275 0.81667611 -0.21962867 -20.666878 0 726400 -20.666878 -20.666878 0.0018471563 -0.0057759484 0.0067727477 0.0045446697 -20.666878 0 726500 -20.666878 -20.666878 7.1045448e-05 -0.00078275123 0.0011907778 -0.00019489019 -20.666878 0 726600 -20.666878 -20.666878 -0.0032417815 -0.0024206754 -0.0029428242 -0.004361845 -20.666878 0 726668 -20.666878 -20.666878 -0.00078229368 7.3196683e-05 0.00079325481 -0.0032133325 -20.666878 0 Loop time of 1.09653 on 1 procs for 525 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6652649961 -20.6668784374 -20.6668784374 Force two-norm initial, final = 0.211521 4.25045e-06 Force max component initial, final = 0.204396 4.10062e-06 Final line search alpha, max atom move = 1 4.10062e-06 Iterations, force evaluations = 525 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8801 | 0.8801 | 0.8801 | 0.0 | 80.26 Neigh | 0.075772 | 0.075772 | 0.075772 | 0.0 | 6.91 Comm | 0.03788 | 0.03788 | 0.03788 | 0.0 | 3.45 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.07 Other | | 0.1019 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54350 ave 54350 max 54350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54350 Ave neighs/atom = 468.534 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 : 726668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726668 -20.680766 -20.680766 -56.674984 -2.041422 2.1333496 -170.11688 -20.680766 0 726700 -20.682453 -20.682453 -19.037354 -6.2808786 -19.010478 -31.820705 -20.682453 0 726800 -20.682639 -20.682639 0.12873451 3.290335 -1.2879086 -1.6162228 -20.682639 0 726900 -20.68264 -20.68264 -0.20709756 -0.26671882 -0.21925707 -0.13531679 -20.68264 0 727000 -20.68264 -20.68264 -0.34528654 -0.68160831 -0.47528994 0.12103863 -20.68264 0 727100 -20.682641 -20.682641 -0.00025471812 0.00094483095 -0.0020706555 0.0003616702 -20.682641 0 727133 -20.682641 -20.682641 -4.0572435e-05 -0.00038253375 3.6830202e-05 0.00022398624 -20.682641 0 Loop time of 0.816135 on 1 procs for 465 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 = -20.6807656086 -20.6826405037 -20.6826405037 Force two-norm initial, final = 0.224805 1.27298e-06 Force max component initial, final = 0.216958 4.87511e-07 Final line search alpha, max atom move = 0.5 2.43755e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6499 | 0.6499 | 0.6499 | 0.0 | 79.63 Neigh | 0.050944 | 0.050944 | 0.050944 | 0.0 | 6.24 Comm | 0.030132 | 0.030132 | 0.030132 | 0.0 | 3.69 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.07 Other | | 0.08439 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54417 ave 54417 max 54417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54417 Ave neighs/atom = 469.112 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 : 727133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727133 -20.697286 -20.697286 -59.040022 -7.7877667 4.6407963 -173.97309 -20.697286 0 727200 -20.699253 -20.699253 1.2056748 1.7147514 1.5156202 0.38665274 -20.699253 0 727300 -20.699286 -20.699286 -0.40014073 0.16297995 -0.16358805 -1.1998141 -20.699286 0 727400 -20.699287 -20.699287 0.020462334 0.8043452 -0.026937823 -0.71602038 -20.699287 0 727500 -20.699288 -20.699288 -0.0089227072 0.0099755706 0.0098914025 -0.046635095 -20.699288 0 727600 -20.699288 -20.699288 -0.052503863 -0.06856509 -0.0046511295 -0.084295368 -20.699288 0 727700 -20.699288 -20.699288 -0.0014589013 -0.0045432701 0.0012531162 -0.0010865499 -20.699288 0 727800 -20.699288 -20.699288 -0.0011424004 -0.00098983584 -0.0013365072 -0.0011008581 -20.699288 0 727900 -20.699288 -20.699288 4.55236e-05 -0.00030904728 3.3624764e-05 0.00041199331 -20.699288 0 728000 -20.699288 -20.699288 -0.00029491105 -8.1254941e-05 -0.00058739961 -0.0002160786 -20.699288 0 728100 -20.699288 -20.699288 5.9829682e-06 2.5013618e-05 3.688305e-06 -1.0753018e-05 -20.699288 0 728190 -20.699288 -20.699288 1.3826536e-08 -7.0900078e-08 1.5624438e-07 -4.3864693e-08 -20.699288 0 Loop time of 2.0606 on 1 procs for 1057 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6972862002 -20.6992878352 -20.6992878352 Force two-norm initial, final = 0.230273 1.03753e-08 Force max component initial, final = 0.22174 2.39495e-09 Final line search alpha, max atom move = 0.5 1.19748e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7257 | 1.7257 | 1.7257 | 0.0 | 83.75 Neigh | 0.061432 | 0.061432 | 0.061432 | 0.0 | 2.98 Comm | 0.068775 | 0.068775 | 0.068775 | 0.0 | 3.34 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.02 Modify | 0.0013967 | 0.0013967 | 0.0013967 | 0.0 | 0.07 Other | | 0.2029 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54465 ave 54465 max 54465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54465 Ave neighs/atom = 469.526 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 : 728190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728190 -20.713831 -20.713831 -58.349599 -15.381241 8.5488943 -168.21645 -20.713831 0 728200 -20.715323 -20.715323 2.7138636 -17.232563 16.250959 9.1231949 -20.715323 0 728300 -20.715703 -20.715703 2.6360563 4.5174845 -0.12587548 3.51656 -20.715703 0 728400 -20.715711 -20.715711 0.43770765 -0.47955022 0.50101468 1.2916585 -20.715711 0 728500 -20.715712 -20.715712 -0.4123557 -0.79629269 0.68793091 -1.1287053 -20.715712 0 728600 -20.715713 -20.715713 -0.0029996445 0.022036372 -0.0019493329 -0.029085973 -20.715713 0 728700 -20.715713 -20.715713 0.0039321572 0.0017061192 0.0050655812 0.0050247711 -20.715713 0 728800 -20.715713 -20.715713 1.3362066e-05 5.5360221e-06 2.1242375e-05 1.3307801e-05 -20.715713 0 728900 -20.715713 -20.715713 -1.933853e-06 -4.3498045e-06 -3.3060397e-06 1.8542851e-06 -20.715713 0 729000 -20.715713 -20.715713 1.3458518e-06 4.0488467e-07 3.1955845e-06 4.370861e-07 -20.715713 0 729082 -20.715713 -20.715713 1.2681446e-08 1.43521e-09 3.3851964e-08 2.7571623e-09 -20.715713 0 Loop time of 1.58881 on 1 procs for 892 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7138308624 -20.7157128398 -20.7157128398 Force two-norm initial, final = 0.223561 6.23026e-11 Force max component initial, final = 0.214272 4.30957e-11 Final line search alpha, max atom move = 1 4.30957e-11 Iterations, force evaluations = 892 1783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3125 | 1.3125 | 1.3125 | 0.0 | 82.61 Neigh | 0.058953 | 0.058953 | 0.058953 | 0.0 | 3.71 Comm | 0.056499 | 0.056499 | 0.056499 | 0.0 | 3.56 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.02 Modify | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 0.07 Other | | 0.1595 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54470 ave 54470 max 54470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54470 Ave neighs/atom = 469.569 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 : 729082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729082 -20.728793 -20.728793 -51.791474 -23.874829 14.674807 -146.1744 -20.728793 0 729100 -20.730014 -20.730014 -0.29961924 2.8166042 -1.3795774 -2.3358845 -20.730014 0 729200 -20.730237 -20.730237 0.43318094 0.78650931 -0.92463606 1.4376696 -20.730237 0 729300 -20.730238 -20.730238 0.2683071 0.51599026 0.0068025916 0.28212846 -20.730238 0 729400 -20.730238 -20.730238 -0.00014106228 -0.0030621432 -0.00014903792 0.0027879943 -20.730238 0 729460 -20.730238 -20.730238 0.0004650577 0.00057673834 0.00053063083 0.00028780394 -20.730238 0 Loop time of 0.721265 on 1 procs for 378 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7287934026 -20.7302379933 -20.7302379933 Force two-norm initial, final = 0.196749 1.17574e-06 Force max component initial, final = 0.186089 7.33839e-07 Final line search alpha, max atom move = 1 7.33839e-07 Iterations, force evaluations = 378 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57757 | 0.57757 | 0.57757 | 0.0 | 80.08 Neigh | 0.03704 | 0.03704 | 0.03704 | 0.0 | 5.14 Comm | 0.023735 | 0.023735 | 0.023735 | 0.0 | 3.29 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.06 Other | | 0.08237 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54526 ave 54526 max 54526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54526 Ave neighs/atom = 470.052 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 : 729460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729460 -20.740146 -20.740146 -39.608114 -32.942923 22.747506 -108.62893 -20.740146 0 729500 -20.740888 -20.740888 -0.8420147 -1.370116 2.0782976 -3.2342258 -20.740888 0 729600 -20.740935 -20.740935 0.033624139 0.71764735 0.27600454 -0.89277948 -20.740935 0 729700 -20.740936 -20.740936 0.46703563 0.43152087 0.73631846 0.23326757 -20.740936 0 729800 -20.740937 -20.740937 -0.17452216 -0.22892735 -0.22147658 -0.073162547 -20.740937 0 729900 -20.740937 -20.740937 0.0014390178 0.00052562494 -0.018123639 0.021915068 -20.740937 0 730000 -20.740937 -20.740937 0.00014619644 9.5594263e-05 0.00018093055 0.00016206451 -20.740937 0 730044 -20.740937 -20.740937 -6.7723467e-07 -1.0217781e-06 1.5126957e-06 -2.5226216e-06 -20.740937 0 Loop time of 1.10674 on 1 procs for 584 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7401462274 -20.7409368205 -20.7409368205 Force two-norm initial, final = 0.152599 6.53617e-09 Force max component initial, final = 0.138225 3.21021e-09 Final line search alpha, max atom move = 0.5 1.6051e-09 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88329 | 0.88329 | 0.88329 | 0.0 | 79.81 Neigh | 0.046097 | 0.046097 | 0.046097 | 0.0 | 4.17 Comm | 0.037813 | 0.037813 | 0.037813 | 0.0 | 3.42 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.07 Other | | 0.1386 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54582 ave 54582 max 54582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54582 Ave neighs/atom = 470.534 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 : 730044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730044 -20.746121 -20.746121 -21.160563 -38.914162 31.358401 -55.92593 -20.746121 0 730100 -20.746328 -20.746328 -0.70878723 8.5360695 -3.3212128 -7.3412183 -20.746328 0 730200 -20.746343 -20.746343 -0.96038312 -0.025754888 -1.0302056 -1.8251889 -20.746343 0 730300 -20.746344 -20.746344 -0.34002143 -0.230153 -0.12537548 -0.66453581 -20.746344 0 730400 -20.746345 -20.746345 0.14365662 -0.53684619 0.89615849 0.071657555 -20.746345 0 730500 -20.746345 -20.746345 0.0080101797 -0.0052873109 0.022915753 0.0064020966 -20.746345 0 730600 -20.746345 -20.746345 0.00035322521 -0.00047306257 0.00070609562 0.00082664258 -20.746345 0 730609 -20.746345 -20.746345 0.00027572658 -0.00078728182 0.00078467663 0.00082978492 -20.746345 0 Loop time of 1.00698 on 1 procs for 565 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7461209447 -20.7463448257 -20.7463448257 Force two-norm initial, final = 0.0977421 2.13744e-06 Force max component initial, final = 0.0711386 1.05555e-06 Final line search alpha, max atom move = 1 1.05555e-06 Iterations, force evaluations = 565 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82084 | 0.82084 | 0.82084 | 0.0 | 81.52 Neigh | 0.029441 | 0.029441 | 0.029441 | 0.0 | 2.92 Comm | 0.033205 | 0.033205 | 0.033205 | 0.0 | 3.30 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.07 Other | | 0.1227 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54504 ave 54504 max 54504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54504 Ave neighs/atom = 469.862 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 : 730609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730609 -20.746276 -20.746276 0.21456149 -40.634741 39.565336 1.7130894 -20.746276 0 730700 -20.746302 -20.746302 0.021827641 0.064022813 -0.42937348 0.43083359 -20.746302 0 730800 -20.746303 -20.746303 -0.40110076 -0.71563975 -0.65071227 0.16304972 -20.746303 0 730900 -20.746303 -20.746303 -0.11193484 -0.0068899173 -0.23196291 -0.096951703 -20.746303 0 731000 -20.746303 -20.746303 0.0015373032 -0.0016558098 0.00070234696 0.0055653725 -20.746303 0 731100 -20.746303 -20.746303 5.2053664e-05 0.00011965462 -4.0758092e-05 7.7264465e-05 -20.746303 0 731118 -20.746303 -20.746303 0.00016311741 -1.5008665e-05 0.00054627317 -4.191228e-05 -20.746303 0 Loop time of 1.20039 on 1 procs for 509 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7462759954 -20.7463031129 -20.7463031129 Force two-norm initial, final = 0.0723901 7.17627e-07 Force max component initial, final = 0.051679 6.94585e-07 Final line search alpha, max atom move = 1 6.94585e-07 Iterations, force evaluations = 509 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0455 | 1.0455 | 1.0455 | 0.0 | 87.10 Neigh | 0.0026801 | 0.0026801 | 0.0026801 | 0.0 | 0.22 Comm | 0.035733 | 0.035733 | 0.035733 | 0.0 | 2.98 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.06 Other | | 0.1156 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54405 ave 54405 max 54405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54405 Ave neighs/atom = 469.009 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 : 731118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731118 -20.741832 -20.741832 17.2148 -38.109792 42.233011 47.52118 -20.741832 0 731200 -20.741984 -20.741984 1.1134054 3.8049563 0.0012109419 -0.4659512 -20.741984 0 731300 -20.741986 -20.741986 -0.0057247699 -0.10907136 0.11822128 -0.026324234 -20.741986 0 731400 -20.741986 -20.741986 0.12199705 0.25138968 0.10817061 0.0064308533 -20.741986 0 731500 -20.741986 -20.741986 0.0031924623 -0.0032393287 0.0078527572 0.0049639584 -20.741986 0 731598 -20.741986 -20.741986 0.00013389575 0.0027139648 -0.0037531319 0.0014408543 -20.741986 0 Loop time of 0.77506 on 1 procs for 480 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7418324355 -20.7419857886 -20.7419857886 Force two-norm initial, final = 0.0960205 6.21129e-06 Force max component initial, final = 0.0604372 4.77287e-06 Final line search alpha, max atom move = 1 4.77287e-06 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65692 | 0.65692 | 0.65692 | 0.0 | 84.76 Neigh | 0.012203 | 0.012203 | 0.012203 | 0.0 | 1.57 Comm | 0.025002 | 0.025002 | 0.025002 | 0.0 | 3.23 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.07 Other | | 0.08033 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54367 ave 54367 max 54367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54367 Ave neighs/atom = 468.681 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 : 731598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731598 -20.734846 -20.734846 28.361337 -33.707067 41.671745 77.119334 -20.734846 0 731600 -20.734876 -20.734876 0.097235548 10.956699 1.5904966 -12.255489 -20.734876 0 731700 -20.735192 -20.735192 -0.31215226 -0.28979033 -0.33162888 -0.31503756 -20.735192 0 731800 -20.735193 -20.735193 0.030608063 -0.037398733 0.20691957 -0.077696648 -20.735193 0 731900 -20.735193 -20.735193 -0.035959666 -0.07021315 0.086225438 -0.12389129 -20.735193 0 732000 -20.735193 -20.735193 0.015502685 -0.0010283235 0.032137993 0.015398384 -20.735193 0 732100 -20.735193 -20.735193 1.7407389e-05 -0.0061272381 0.0046085757 0.0015708846 -20.735193 0 732200 -20.735193 -20.735193 1.7485977e-05 7.6710704e-05 5.1252724e-05 -7.5505498e-05 -20.735193 0 732300 -20.735193 -20.735193 4.2430055e-06 4.04488e-06 4.3654254e-06 4.318711e-06 -20.735193 0 732304 -20.735193 -20.735193 -1.6276657e-09 -4.520651e-07 -1.5112822e-07 5.9831032e-07 -20.735193 0 Loop time of 1.837 on 1 procs for 706 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7348463419 -20.7351930339 -20.7351930339 Force two-norm initial, final = 0.122781 4.82414e-09 Force max component initial, final = 0.0980929 1.20308e-09 Final line search alpha, max atom move = 0.5 6.01539e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4828 | 1.4828 | 1.4828 | 0.0 | 80.72 Neigh | 0.014474 | 0.014474 | 0.014474 | 0.0 | 0.79 Comm | 0.10396 | 0.10396 | 0.10396 | 0.0 | 5.66 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.05 Other | | 0.2347 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54360 ave 54360 max 54360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54360 Ave neighs/atom = 468.621 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 : 732304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732304 -20.727138 -20.727138 32.030134 -28.495463 37.431698 87.154168 -20.727138 0 732400 -20.727567 -20.727567 -1.4939589 -1.8495851 -1.6869333 -0.94535813 -20.727567 0 732500 -20.727568 -20.727568 0.081331992 -0.2171679 0.48340179 -0.022237914 -20.727568 0 732600 -20.727569 -20.727569 -0.34733853 -0.25805506 -0.50179038 -0.28217016 -20.727569 0 732700 -20.727569 -20.727569 -0.081817285 -0.0063762496 -0.25689052 0.017814913 -20.727569 0 732800 -20.727569 -20.727569 0.0046729665 0.0047164951 0.0061124539 0.0031899506 -20.727569 0 732900 -20.727569 -20.727569 -0.0011379216 -0.0026522677 -0.0020317093 0.0012702121 -20.727569 0 733000 -20.727569 -20.727569 0.00069986961 0.0031060298 0.0011874729 -0.0021938938 -20.727569 0 733090 -20.727569 -20.727569 0.00070479859 0.00035212857 0.0009375308 0.00082473639 -20.727569 0 Loop time of 2.02147 on 1 procs for 786 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7271383644 -20.727568629 -20.727568629 Force two-norm initial, final = 0.129985 1.68584e-06 Force max component initial, final = 0.110881 1.19294e-06 Final line search alpha, max atom move = 1 1.19294e-06 Iterations, force evaluations = 786 1571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7076 | 1.7076 | 1.7076 | 0.0 | 84.47 Neigh | 0.023544 | 0.023544 | 0.023544 | 0.0 | 1.16 Comm | 0.060462 | 0.060462 | 0.060462 | 0.0 | 2.99 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.05 Other | | 0.2288 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54328 ave 54328 max 54328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54328 Ave neighs/atom = 468.345 Neighbor list builds = 19 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 : 733090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733090 -20.719909 -20.719909 30.473445 -23.293627 31.585047 83.128915 -20.719909 0 733100 -20.720215 -20.720215 26.416494 39.446144 28.644195 11.159143 -20.720215 0 733200 -20.720298 -20.720298 -1.4033654 -1.9833793 -1.4924763 -0.73424068 -20.720298 0 733300 -20.720299 -20.720299 -0.086683965 -0.33648309 0.27201243 -0.19558123 -20.720299 0 733400 -20.720299 -20.720299 -0.091239147 0.094152054 -0.13865151 -0.22921799 -20.720299 0 733500 -20.720299 -20.720299 0.0029634216 0.011899411 -0.007691252 0.0046821058 -20.720299 0 733600 -20.720299 -20.720299 -0.0006387672 0.00041621195 -0.00075654463 -0.0015759689 -20.720299 0 733700 -20.720299 -20.720299 -7.9972621e-05 5.1945917e-06 -0.00013960112 -0.00010551133 -20.720299 0 733776 -20.720299 -20.720299 1.1123783e-06 -6.2180973e-06 1.718297e-06 7.8369351e-06 -20.720299 0 Loop time of 1.16807 on 1 procs for 686 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7199085024 -20.7202991026 -20.7202991026 Force two-norm initial, final = 0.120883 1.29742e-08 Force max component initial, final = 0.105786 9.9725e-09 Final line search alpha, max atom move = 1 9.9725e-09 Iterations, force evaluations = 686 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97229 | 0.97229 | 0.97229 | 0.0 | 83.24 Neigh | 0.02498 | 0.02498 | 0.02498 | 0.0 | 2.14 Comm | 0.054566 | 0.054566 | 0.054566 | 0.0 | 4.67 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.07 Other | | 0.1153 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54322 ave 54322 max 54322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54322 Ave neighs/atom = 468.293 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733776 -20.713823 -20.713823 25.836822 -17.910163 24.654211 70.766418 -20.713823 0 733800 -20.714069 -20.714069 1.2637437 2.4723858 -3.7684598 5.087305 -20.714069 0 733900 -20.714106 -20.714106 0.032299431 0.10633852 0.054795477 -0.064235701 -20.714106 0 734000 -20.714107 -20.714107 -0.098004612 -0.077629075 -0.21574459 -0.00064017127 -20.714107 0 734100 -20.714107 -20.714107 -0.00051274289 -0.0036186137 0.0072113093 -0.0051309243 -20.714107 0 734200 -20.714107 -20.714107 4.9631978e-05 0.00015585217 9.1731804e-05 -9.8688038e-05 -20.714107 0 734300 -20.714107 -20.714107 5.3044553e-06 6.0180401e-06 1.1974148e-05 -2.0788218e-06 -20.714107 0 734400 -20.714107 -20.714107 1.995408e-06 8.1119564e-07 2.4391179e-06 2.7359104e-06 -20.714107 0 734487 -20.714107 -20.714107 -7.2804721e-10 8.2700346e-11 -2.1693123e-09 -9.7529699e-11 -20.714107 0 Loop time of 1.46864 on 1 procs for 711 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7138232854 -20.7141071148 -20.7141071148 Force two-norm initial, final = 0.101427 9.15659e-12 Force max component initial, final = 0.0900763 2.76171e-12 Final line search alpha, max atom move = 0.5 1.38086e-12 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2744 | 1.2744 | 1.2744 | 0.0 | 86.77 Neigh | 0.013599 | 0.013599 | 0.013599 | 0.0 | 0.93 Comm | 0.036273 | 0.036273 | 0.036273 | 0.0 | 2.47 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.06 Other | | 0.1433 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54341 ave 54341 max 54341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54341 Ave neighs/atom = 468.457 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 : 734487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734487 -20.709239 -20.709239 19.657666 -12.707715 17.884483 53.796228 -20.709239 0 734500 -20.709372 -20.709372 0.93017071 3.4925785 0.70383178 -1.4058982 -20.709372 0 734600 -20.709404 -20.709404 -0.12299382 -0.19868654 -0.086291029 -0.084003872 -20.709404 0 734700 -20.709404 -20.709404 -0.1367704 -0.35058617 -0.20068011 0.14095508 -20.709404 0 734800 -20.709405 -20.709405 0.050133228 0.26825838 -0.08480137 -0.033057326 -20.709405 0 734900 -20.709405 -20.709405 -0.044169802 -0.067897845 -0.0055812616 -0.0590303 -20.709405 0 735000 -20.709405 -20.709405 0.011175213 -0.02745104 0.023450969 0.037525711 -20.709405 0 735100 -20.709405 -20.709405 -0.0097569862 0.0026688799 -0.015180862 -0.016758977 -20.709405 0 735200 -20.709405 -20.709405 3.4370359e-06 -4.2953015e-05 -0.00020982199 0.00026308611 -20.709405 0 735204 -20.709405 -20.709405 -5.6773387e-05 -6.7468672e-05 -5.0572621e-05 -5.2278868e-05 -20.709405 0 Loop time of 1.30039 on 1 procs for 717 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7092393179 -20.709404716 -20.709404716 Force two-norm initial, final = 0.0765181 3.84305e-07 Force max component initial, final = 0.06849 8.59154e-08 Final line search alpha, max atom move = 0.5 4.29577e-08 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0744 | 1.0744 | 1.0744 | 0.0 | 82.62 Neigh | 0.013366 | 0.013366 | 0.013366 | 0.0 | 1.03 Comm | 0.072649 | 0.072649 | 0.072649 | 0.0 | 5.59 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.06 Other | | 0.1389 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54323 ave 54323 max 54323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54323 Ave neighs/atom = 468.302 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735204 -20.706339 -20.706339 12.318998 -7.9515755 10.902032 34.006537 -20.706339 0 735300 -20.706408 -20.706408 0.081861771 0.44029938 -0.070195131 -0.12451894 -20.706408 0 735400 -20.706408 -20.706408 0.38720174 0.26762517 0.31474799 0.57923207 -20.706408 0 735500 -20.706408 -20.706408 0.026110796 0.07280054 0.039462912 -0.033931063 -20.706408 0 735600 -20.706408 -20.706408 -0.011045419 -0.024575177 0.054929286 -0.063490365 -20.706408 0 735700 -20.706408 -20.706408 -0.00024368142 2.2878168e-05 0.00033718966 -0.0010911121 -20.706408 0 735800 -20.706408 -20.706408 1.2503876e-05 -3.0456517e-06 2.4716682e-05 1.5840597e-05 -20.706408 0 735900 -20.706408 -20.706408 3.1870662e-07 -7.829429e-08 6.5292279e-07 3.8149135e-07 -20.706408 0 735910 -20.706408 -20.706408 4.869302e-10 -3.4352008e-08 1.1821e-08 2.3991799e-08 -20.706408 0 Loop time of 1.36692 on 1 procs for 706 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7063386851 -20.7064079552 -20.7064079552 Force two-norm initial, final = 0.0482422 4.55212e-10 Force max component initial, final = 0.0433021 1.32851e-10 Final line search alpha, max atom move = 0.5 6.64257e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1088 | 1.1088 | 1.1088 | 0.0 | 81.12 Neigh | 0.0095127 | 0.0095127 | 0.0095127 | 0.0 | 0.70 Comm | 0.0481 | 0.0481 | 0.0481 | 0.0 | 3.52 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.07 Other | | 0.1994 | | | 14.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54331 ave 54331 max 54331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54331 Ave neighs/atom = 468.371 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 : 735910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735910 -20.705201 -20.705201 5.1101604 -2.9424862 4.5122223 13.760745 -20.705201 0 736000 -20.705214 -20.705214 -0.087975939 -0.36720846 -0.062067518 0.16534816 -20.705214 0 736100 -20.705214 -20.705214 0.012380227 -0.010183599 0.041960285 0.0053639954 -20.705214 0 736200 -20.705214 -20.705214 0.0080804094 0.054135215 -0.045401121 0.015507134 -20.705214 0 736300 -20.705214 -20.705214 0.0017383816 0.0084094587 -0.00089807413 -0.0022962399 -20.705214 0 736400 -20.705214 -20.705214 -0.01031363 -0.010707683 -0.0045235794 -0.015709629 -20.705214 0 736500 -20.705214 -20.705214 -0.0010169839 -0.0021931258 -0.00053850479 -0.00031932102 -20.705214 0 736600 -20.705214 -20.705214 7.7264976e-06 1.5080724e-05 -1.8015843e-05 2.6114612e-05 -20.705214 0 736616 -20.705214 -20.705214 4.8536237e-09 -5.8644992e-08 1.8041757e-07 -1.0721171e-07 -20.705214 0 Loop time of 1.34263 on 1 procs for 706 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7052012689 -20.7052141353 -20.7052141353 Force two-norm initial, final = 0.0195736 1.92251e-08 Force max component initial, final = 0.0175241 4.11599e-09 Final line search alpha, max atom move = 0.5 2.058e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1217 | 1.1217 | 1.1217 | 0.0 | 83.54 Neigh | 0.023526 | 0.023526 | 0.023526 | 0.0 | 1.75 Comm | 0.053728 | 0.053728 | 0.053728 | 0.0 | 4.00 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.06 Other | | 0.1426 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54296 ave 54296 max 54296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54296 Ave neighs/atom = 468.069 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 : 736616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736616 -20.705848 -20.705848 -2.4787171 1.1475188 -1.7507074 -6.8329627 -20.705848 0 736700 -20.705853 -20.705853 0.022243493 -0.014998462 0.02549425 0.05623469 -20.705853 0 736800 -20.705853 -20.705853 0.00030314902 0.010544261 -0.010606096 0.00097128191 -20.705853 0 736900 -20.705853 -20.705853 -0.0026557774 0.0050616588 0.0050030716 -0.018032063 -20.705853 0 737000 -20.705853 -20.705853 -0.00015356773 -0.00021379025 -0.00022792258 -1.8990359e-05 -20.705853 0 737100 -20.705853 -20.705853 -0.00021076919 -0.00039801442 -0.0003361383 0.00010184513 -20.705853 0 737200 -20.705853 -20.705853 -1.7267517e-05 -1.4228925e-05 -1.421126e-05 -2.3362366e-05 -20.705853 0 737300 -20.705853 -20.705853 -6.1594789e-05 -2.5941939e-05 -5.842695e-05 -0.00010041548 -20.705853 0 737322 -20.705853 -20.705853 7.8857693e-09 2.4023269e-06 -9.6535823e-07 -1.4133114e-06 -20.705853 0 Loop time of 1.41725 on 1 procs for 706 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7058478513 -20.7058526364 -20.7058526364 Force two-norm initial, final = 0.00964173 1.73663e-08 Force max component initial, final = 0.00870206 4.01334e-09 Final line search alpha, max atom move = 0.5 2.00667e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2564 | 1.2564 | 1.2564 | 0.0 | 88.65 Neigh | 0.0027077 | 0.0027077 | 0.0027077 | 0.0 | 0.19 Comm | 0.038 | 0.038 | 0.038 | 0.0 | 2.68 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.06 Other | | 0.1191 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54299 ave 54299 max 54299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54299 Ave neighs/atom = 468.095 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 : 737322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737322 -20.708261 -20.708261 -9.8735463 5.7238758 -8.4604401 -26.884074 -20.708261 0 737400 -20.708304 -20.708304 0.075390164 0.18750099 -0.3937809 0.4324504 -20.708304 0 737500 -20.708305 -20.708305 0.052919486 0.064488573 0.040985095 0.053284791 -20.708305 0 737600 -20.708305 -20.708305 -0.0087266062 -0.033882748 -0.021176054 0.028878983 -20.708305 0 737700 -20.708305 -20.708305 -0.0005442882 -0.00038826965 -0.0004128924 -0.00083170255 -20.708305 0 737800 -20.708305 -20.708305 -6.9175177e-06 -3.5694881e-06 -1.2927486e-05 -4.2555795e-06 -20.708305 0 737900 -20.708305 -20.708305 -9.0675083e-07 -1.5034135e-06 1.4031737e-07 -1.3571563e-06 -20.708305 0 738000 -20.708305 -20.708305 -1.2806653e-07 -3.5108935e-07 3.7521739e-08 -7.0631981e-08 -20.708305 0 738089 -20.708305 -20.708305 1.52643e-08 1.5290332e-08 7.3033552e-09 2.3199213e-08 -20.708305 0 Loop time of 1.61091 on 1 procs for 767 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7082606482 -20.7083048207 -20.7083048207 Force two-norm initial, final = 0.037895 3.67099e-11 Force max component initial, final = 0.0342372 2.95448e-11 Final line search alpha, max atom move = 1 2.95448e-11 Iterations, force evaluations = 767 1533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3853 | 1.3853 | 1.3853 | 0.0 | 85.99 Neigh | 0.012688 | 0.012688 | 0.012688 | 0.0 | 0.79 Comm | 0.049592 | 0.049592 | 0.049592 | 0.0 | 3.08 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.07 Other | | 0.162 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54271 ave 54271 max 54271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54271 Ave neighs/atom = 467.853 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 : 738089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738089 -20.712384 -20.712384 -16.246932 10.970882 -14.550945 -45.160734 -20.712384 0 738100 -20.712485 -20.712485 0.31863912 5.0604661 -1.1014384 -3.0031104 -20.712485 0 738200 -20.712509 -20.712509 0.079762175 -0.12040115 0.80798607 -0.4482984 -20.712509 0 738300 -20.712509 -20.712509 -0.12991881 -0.22635197 -0.081921641 -0.081482816 -20.712509 0 738400 -20.712509 -20.712509 0.030478325 -0.087109119 -0.041859826 0.22040392 -20.712509 0 738500 -20.712509 -20.712509 0.0017900678 -0.017027989 0.020271453 0.0021267398 -20.712509 0 738600 -20.712509 -20.712509 1.2284583e-06 9.398881e-07 1.5985894e-06 1.1468975e-06 -20.712509 0 738700 -20.712509 -20.712509 2.3102777e-07 8.2220944e-07 -6.3908661e-07 5.099605e-07 -20.712509 0 738800 -20.712509 -20.712509 2.7322882e-08 6.0002006e-08 2.0280548e-08 1.6860918e-09 -20.712509 0 738862 -20.712509 -20.712509 1.4414263e-08 -2.0149783e-08 3.618506e-08 2.7207511e-08 -20.712509 0 Loop time of 1.38584 on 1 procs for 773 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7123837655 -20.7125093415 -20.7125093415 Force two-norm initial, final = 0.0641061 9.00529e-11 Force max component initial, final = 0.0575078 4.60724e-11 Final line search alpha, max atom move = 1 4.60724e-11 Iterations, force evaluations = 773 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1556 | 1.1556 | 1.1556 | 0.0 | 83.38 Neigh | 0.019552 | 0.019552 | 0.019552 | 0.0 | 1.41 Comm | 0.063779 | 0.063779 | 0.063779 | 0.0 | 4.60 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.07 Other | | 0.1457 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54279 ave 54279 max 54279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54279 Ave neighs/atom = 467.922 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 : 738862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738862 -20.71806 -20.71806 -22.07606 15.125952 -20.47773 -60.876401 -20.71806 0 738900 -20.71828 -20.71828 -0.42786449 -0.91384907 -0.50857973 0.13883531 -20.71828 0 739000 -20.718291 -20.718291 -0.046125085 0.33021666 -0.44323496 -0.025356954 -20.718291 0 739100 -20.718291 -20.718291 0.029485583 -0.22205879 0.085879998 0.22463554 -20.718291 0 739200 -20.718291 -20.718291 0.10548651 0.1269856 0.19710006 -0.007626121 -20.718291 0 739300 -20.718291 -20.718291 -0.0045665883 -0.0094555838 -0.012834952 0.0085907709 -20.718291 0 739400 -20.718291 -20.718291 -0.0027738905 -0.0011078241 0.00075323095 -0.0079670783 -20.718291 0 739500 -20.718291 -20.718291 -0.0060496979 -0.010343439 -0.0066895795 -0.0011160749 -20.718291 0 739600 -20.718291 -20.718291 -0.00032415234 -0.0011398939 7.524471e-05 9.2192176e-05 -20.718291 0 739700 -20.718291 -20.718291 -4.2286666e-05 4.9805549e-05 4.9359193e-05 -0.00022602474 -20.718291 0 739800 -20.718291 -20.718291 6.9809602e-05 9.4056538e-05 6.0226375e-05 5.5145894e-05 -20.718291 0 739900 -20.718291 -20.718291 -5.8715405e-07 1.4198687e-05 -2.7741782e-05 1.1781632e-05 -20.718291 0 739919 -20.718291 -20.718291 1.2518123e-08 4.3051977e-07 -4.3795299e-07 4.4987595e-08 -20.718291 0 Loop time of 1.99933 on 1 procs for 1057 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7180601821 -20.7182909767 -20.7182909767 Force two-norm initial, final = 0.0868558 2.08489e-09 Force max component initial, final = 0.0775087 5.57521e-10 Final line search alpha, max atom move = 0.5 2.7876e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6738 | 1.6738 | 1.6738 | 0.0 | 83.72 Neigh | 0.020842 | 0.020842 | 0.020842 | 0.0 | 1.04 Comm | 0.095654 | 0.095654 | 0.095654 | 0.0 | 4.78 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.02 Modify | 0.0014727 | 0.0014727 | 0.0014727 | 0.0 | 0.07 Other | | 0.2073 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54262 ave 54262 max 54262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54262 Ave neighs/atom = 467.776 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 : 739919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739919 -20.724978 -20.724978 -27.046937 19.144453 -26.441098 -73.844167 -20.724978 0 740000 -20.72531 -20.72531 -0.65948101 -0.87110241 -0.932768 -0.17457262 -20.72531 0 740100 -20.725317 -20.725317 0.0033698061 0.016660069 0.010689791 -0.017240442 -20.725317 0 740200 -20.725317 -20.725317 -0.0063163392 -0.0078981 -0.0013215601 -0.0097293576 -20.725317 0 740300 -20.725317 -20.725317 -0.0002212047 -0.00016087125 -0.00012898587 -0.00037375697 -20.725317 0 740400 -20.725317 -20.725317 -7.6874399e-07 -3.7441102e-07 -3.9681451e-07 -1.5350065e-06 -20.725317 0 740494 -20.725317 -20.725317 -5.919097e-09 -8.5312306e-09 -8.1537708e-09 -1.0722895e-09 -20.725317 0 Loop time of 1.29328 on 1 procs for 575 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7249779153 -20.7253170731 -20.7253170731 Force two-norm initial, final = 0.106143 1.89157e-11 Force max component initial, final = 0.0940012 1.08563e-11 Final line search alpha, max atom move = 1 1.08563e-11 Iterations, force evaluations = 575 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.051 | 1.051 | 1.051 | 0.0 | 81.26 Neigh | 0.066904 | 0.066904 | 0.066904 | 0.0 | 5.17 Comm | 0.05008 | 0.05008 | 0.05008 | 0.0 | 3.87 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.07 Other | | 0.1243 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54259 ave 54259 max 54259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54259 Ave neighs/atom = 467.75 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 : 740494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740494 -20.732582 -20.732582 -29.028135 23.983656 -31.856595 -79.211465 -20.732582 0 740500 -20.732851 -20.732851 -14.933043 -8.9705507 -22.90213 -12.926447 -20.732851 0 740600 -20.73298 -20.73298 0.51791252 0.65353722 1.2584855 -0.3582851 -20.73298 0 740700 -20.732981 -20.732981 -0.11539225 -0.057911011 -0.40647278 0.11820704 -20.732981 0 740800 -20.732982 -20.732982 0.08289362 0.35624097 -0.2261494 0.11858929 -20.732982 0 740900 -20.732982 -20.732982 0.064808503 -0.11541006 -0.091948022 0.40178359 -20.732982 0 741000 -20.732982 -20.732982 0.012246484 0.082669951 0.015889313 -0.061819813 -20.732982 0 741100 -20.732982 -20.732982 0.0060810231 -0.0063756991 0.0084862559 0.016132513 -20.732982 0 741200 -20.732982 -20.732982 -0.00015349683 -0.00020629138 -0.0002069887 -4.7210399e-05 -20.732982 0 741300 -20.732982 -20.732982 -3.1630237e-06 6.6199581e-05 -2.1586733e-06 -7.3529978e-05 -20.732982 0 741400 -20.732982 -20.732982 5.9952561e-09 9.881812e-09 2.9478457e-09 5.1561106e-09 -20.732982 0 741402 -20.732982 -20.732982 7.6718907e-11 -3.3032854e-10 1.5598456e-10 4.045007e-10 -20.732982 0 Loop time of 2.07548 on 1 procs for 908 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7325822893 -20.732982133 -20.732982133 Force two-norm initial, final = 0.116464 1.57946e-12 Force max component initial, final = 0.10081 5.14822e-13 Final line search alpha, max atom move = 1 5.14822e-13 Iterations, force evaluations = 908 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7348 | 1.7348 | 1.7348 | 0.0 | 83.59 Neigh | 0.043743 | 0.043743 | 0.043743 | 0.0 | 2.11 Comm | 0.087754 | 0.087754 | 0.087754 | 0.0 | 4.23 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.0012884 | 0.0012884 | 0.0012884 | 0.0 | 0.06 Other | | 0.2076 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54321 ave 54321 max 54321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54321 Ave neighs/atom = 468.284 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 : 741402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741402 -20.739902 -20.739902 -27.250865 29.450345 -36.363247 -74.839692 -20.739902 0 741500 -20.740263 -20.740263 -1.4887729 0.49975307 -4.6854046 -0.28066706 -20.740263 0 741600 -20.740266 -20.740266 0.1665488 0.30674925 0.48408293 -0.29118579 -20.740266 0 741700 -20.740267 -20.740267 0.07512864 0.14617647 0.37991582 -0.30070638 -20.740267 0 741800 -20.740267 -20.740267 0.017311255 0.010548229 -0.0576771 0.099062636 -20.740267 0 741900 -20.740267 -20.740267 -0.042001276 -0.019303717 -0.071925556 -0.034774554 -20.740267 0 742000 -20.740267 -20.740267 0.0050469683 0.041253596 -0.019557455 -0.0065552354 -20.740267 0 742100 -20.740267 -20.740267 0.003640214 0.0059725132 -0.0021893433 0.0071374721 -20.740267 0 742200 -20.740267 -20.740267 -0.0010792358 -0.0022463184 4.8635496e-05 -0.0010400246 -20.740267 0 742205 -20.740267 -20.740267 0.00036549569 0.0010670957 0.0015973446 -0.0015679533 -20.740267 0 Loop time of 1.57608 on 1 procs for 803 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7399024194 -20.7402667305 -20.7402667305 Force two-norm initial, final = 0.115589 3.79054e-06 Force max component initial, final = 0.0952223 2.0322e-06 Final line search alpha, max atom move = 1 2.0322e-06 Iterations, force evaluations = 803 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3327 | 1.3327 | 1.3327 | 0.0 | 84.56 Neigh | 0.020247 | 0.020247 | 0.020247 | 0.0 | 1.28 Comm | 0.050108 | 0.050108 | 0.050108 | 0.0 | 3.18 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.06 Other | | 0.1718 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54325 ave 54325 max 54325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54325 Ave neighs/atom = 468.319 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 : 742205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742205 -20.745449 -20.745449 -20.346305 34.276927 -39.328269 -55.987572 -20.745449 0 742300 -20.745661 -20.745661 0.010777739 -0.06965149 -0.13622171 0.23820642 -20.745661 0 742400 -20.745661 -20.745661 0.0019117129 0.14607589 -0.051868142 -0.088472612 -20.745661 0 742500 -20.745662 -20.745662 -0.19307475 -0.16202965 -0.25679139 -0.16040322 -20.745662 0 742600 -20.745662 -20.745662 -0.00088602982 -0.001572881 0.0070069761 -0.0080921845 -20.745662 0 742700 -20.745662 -20.745662 0.00034182877 0.00067621677 -0.00048695461 0.00083622415 -20.745662 0 742800 -20.745662 -20.745662 6.156675e-07 5.7534844e-05 -1.8060069e-05 -3.7627773e-05 -20.745662 0 742900 -20.745662 -20.745662 1.6164257e-07 2.1046193e-07 1.1748711e-07 1.5697866e-07 -20.745662 0 742911 -20.745662 -20.745662 -3.1720609e-10 -1.0994324e-09 8.9559569e-10 -7.4778155e-10 -20.745662 0 Loop time of 1.51635 on 1 procs for 706 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7454487548 -20.745661749 -20.745661749 Force two-norm initial, final = 0.0995318 5.78574e-11 Force max component initial, final = 0.0712195 1.42887e-11 Final line search alpha, max atom move = 0.5 7.14433e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2619 | 1.2619 | 1.2619 | 0.0 | 83.22 Neigh | 0.022865 | 0.022865 | 0.022865 | 0.0 | 1.51 Comm | 0.061553 | 0.061553 | 0.061553 | 0.0 | 4.06 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.06 Other | | 0.1689 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54365 ave 54365 max 54365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54365 Ave neighs/atom = 468.664 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 : 742911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742911 -20.747304 -20.747304 -6.0447431 39.136027 -39.317853 -17.952403 -20.747304 0 743000 -20.747346 -20.747346 0.8271424 0.73356283 0.91944463 0.82841973 -20.747346 0 743100 -20.747347 -20.747347 -0.3584512 -0.46657558 0.086595149 -0.69537315 -20.747347 0 743200 -20.747347 -20.747347 0.24153415 0.2734641 0.020365703 0.43077265 -20.747347 0 743300 -20.747347 -20.747347 -0.00012460314 0.012747924 -0.011051648 -0.0020700853 -20.747347 0 743398 -20.747347 -20.747347 0.0031471232 0.00094094305 0.0025735023 0.0059269241 -20.747347 0 Loop time of 0.814712 on 1 procs for 487 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7473035778 -20.7473474679 -20.7473474679 Force two-norm initial, final = 0.0746263 8.77895e-06 Force max component initial, final = 0.0500063 7.53831e-06 Final line search alpha, max atom move = 1 7.53831e-06 Iterations, force evaluations = 487 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68479 | 0.68479 | 0.68479 | 0.0 | 84.05 Neigh | 0.0059831 | 0.0059831 | 0.0059831 | 0.0 | 0.73 Comm | 0.030453 | 0.030453 | 0.030453 | 0.0 | 3.74 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.08 Other | | 0.09269 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54341 ave 54341 max 54341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54341 Ave neighs/atom = 468.457 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 : 743398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743398 -20.743719 -20.743719 14.505286 41.220339 -35.84152 38.137038 -20.743719 0 743400 -20.743735 -20.743735 1.1504589 1.310907 4.8850317 -2.7445619 -20.743735 0 743500 -20.743832 -20.743832 -0.1850136 -0.089762338 -0.1271263 -0.33815215 -20.743832 0 743600 -20.743833 -20.743833 -0.0040955979 0.019614699 -0.05424343 0.022341937 -20.743833 0 743700 -20.743833 -20.743833 -0.016621439 -0.0089459061 -0.025242256 -0.015676154 -20.743833 0 743714 -20.743833 -20.743833 -0.0027771044 -0.0025652553 -0.0026579305 -0.0031081275 -20.743833 0 Loop time of 0.768033 on 1 procs for 316 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7437191374 -20.7438325384 -20.7438325384 Force two-norm initial, final = 0.0861326 8.06093e-06 Force max component initial, final = 0.0524234 3.95275e-06 Final line search alpha, max atom move = 1 3.95275e-06 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66163 | 0.66163 | 0.66163 | 0.0 | 86.15 Neigh | 0.010305 | 0.010305 | 0.010305 | 0.0 | 1.34 Comm | 0.032726 | 0.032726 | 0.032726 | 0.0 | 4.26 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.06 Other | | 0.06275 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54540 ave 54540 max 54540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54540 Ave neighs/atom = 470.172 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 : 743714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743714 -20.73416 -20.73416 37.327764 39.039879 -29.326947 102.27036 -20.73416 0 743800 -20.734773 -20.734773 -0.21364891 -0.13666463 -0.79467981 0.2903977 -20.734773 0 743900 -20.734776 -20.734776 0.16931582 -0.28137758 0.32227378 0.46705127 -20.734776 0 744000 -20.734777 -20.734777 0.099648659 -0.28113575 0.56786808 0.012213642 -20.734777 0 744100 -20.734778 -20.734778 0.0074000169 -0.0075474791 -0.01240222 0.04214975 -20.734778 0 744200 -20.734778 -20.734778 0.00096910994 0.00010883724 0.0016541685 0.0011443241 -20.734778 0 744300 -20.734778 -20.734778 1.8190787e-06 1.1344279e-06 9.748821e-07 3.3479261e-06 -20.734778 0 744387 -20.734778 -20.734778 1.1657531e-07 1.4011453e-07 4.464776e-08 1.6496363e-07 -20.734778 0 Loop time of 1.33475 on 1 procs for 673 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7341596375 -20.7347776893 -20.7347776893 Force two-norm initial, final = 0.149241 6.39342e-10 Force max component initial, final = 0.13008 2.09804e-10 Final line search alpha, max atom move = 0.5 1.04902e-10 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1231 | 1.1231 | 1.1231 | 0.0 | 84.14 Neigh | 0.021593 | 0.021593 | 0.021593 | 0.0 | 1.62 Comm | 0.043224 | 0.043224 | 0.043224 | 0.0 | 3.24 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.06 Other | | 0.1458 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54500 ave 54500 max 54500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54500 Ave neighs/atom = 469.828 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 : 744387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744387 -20.719869 -20.719869 58.220432 33.10789 -20.917304 162.47071 -20.719869 0 744400 -20.721005 -20.721005 2.6162108 -5.1382169 5.4809232 7.5059259 -20.721005 0 744500 -20.721274 -20.721274 -0.275025 -0.28975022 0.10974306 -0.64506784 -20.721274 0 744600 -20.721277 -20.721277 0.026783331 0.10718023 -0.087208598 0.060378365 -20.721277 0 744700 -20.721277 -20.721277 0.0036433519 -0.034377446 0.01618275 0.029124752 -20.721277 0 744800 -20.721277 -20.721277 -0.001095723 -0.0011406016 1.0895668e-05 -0.0021574629 -20.721277 0 744900 -20.721277 -20.721277 -2.9891632e-06 -5.2535035e-06 -5.9298648e-06 2.2158787e-06 -20.721277 0 745000 -20.721277 -20.721277 -2.0386888e-07 -3.3515633e-07 -3.7339601e-07 9.6945694e-08 -20.721277 0 745100 -20.721277 -20.721277 -1.8321909e-09 -1.9150195e-09 -1.5952055e-09 -1.9863478e-09 -20.721277 0 745135 -20.721277 -20.721277 4.6017253e-10 7.1870409e-10 7.006748e-10 -3.8861296e-11 -20.721277 0 Loop time of 1.63532 on 1 procs for 748 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7198690081 -20.7212769277 -20.7212769277 Force two-norm initial, final = 0.220859 1.78029e-12 Force max component initial, final = 0.206709 9.1481e-13 Final line search alpha, max atom move = 1 9.1481e-13 Iterations, force evaluations = 748 1495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3643 | 1.3643 | 1.3643 | 0.0 | 83.43 Neigh | 0.025945 | 0.025945 | 0.025945 | 0.0 | 1.59 Comm | 0.064415 | 0.064415 | 0.064415 | 0.0 | 3.94 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.07 Other | | 0.1794 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54484 ave 54484 max 54484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54484 Ave neighs/atom = 469.69 Neighbor list builds = 23 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 : 745135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745135 -20.70316 -20.70316 70.371809 23.250993 -13.464771 201.32921 -20.70316 0 745200 -20.705184 -20.705184 -2.3406645 -4.830912 -0.32283841 -1.8682431 -20.705184 0 745300 -20.705223 -20.705223 0.72228055 -0.7002757 2.1681647 0.69895269 -20.705223 0 745400 -20.705223 -20.705223 0.61835269 0.54995867 0.72634892 0.57875046 -20.705223 0 745500 -20.705223 -20.705223 0.015754046 0.0296808 0.039570847 -0.021989507 -20.705223 0 745600 -20.705223 -20.705223 0.000823877 0.00032229176 -0.00074258469 0.0028919239 -20.705223 0 745700 -20.705223 -20.705223 0.00074951741 0.0014138438 0.00091229417 -7.7585776e-05 -20.705223 0 745800 -20.705223 -20.705223 4.3771829e-05 -5.2264755e-05 9.9680362e-05 8.3899879e-05 -20.705223 0 745841 -20.705223 -20.705223 1.4831181e-08 1.3664496e-07 -2.8731256e-07 1.9516115e-07 -20.705223 0 Loop time of 1.5917 on 1 procs for 706 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.703160305 -20.7052231948 -20.7052231948 Force two-norm initial, final = 0.268739 1.27115e-08 Force max component initial, final = 0.25626 3.05405e-09 Final line search alpha, max atom move = 0.5 1.52702e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2627 | 1.2627 | 1.2627 | 0.0 | 79.33 Neigh | 0.057009 | 0.057009 | 0.057009 | 0.0 | 3.58 Comm | 0.046946 | 0.046946 | 0.046946 | 0.0 | 2.95 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.016694 | 0.016694 | 0.016694 | 0.0 | 1.05 Other | | 0.2082 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54457 ave 54457 max 54457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54457 Ave neighs/atom = 469.457 Neighbor list builds = 45 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745841 -20.686093 -20.686093 75.094675 13.402085 -7.5714283 219.45337 -20.686093 0 745900 -20.688376 -20.688376 4.3523877 6.6170394 6.4927048 -0.052581286 -20.688376 0 746000 -20.688442 -20.688442 -0.19866268 0.83293187 -0.83807684 -0.59084309 -20.688442 0 746100 -20.688443 -20.688443 -0.30552131 -0.508149 -0.14740495 -0.26100998 -20.688443 0 746200 -20.688443 -20.688443 0.0082375484 0.0086074858 0.0075166525 0.0085885069 -20.688443 0 746300 -20.688443 -20.688443 0.020566376 0.012029139 0.031373278 0.01829671 -20.688443 0 746400 -20.688443 -20.688443 0.00010655163 0.0009952406 -0.0025958092 0.0019202235 -20.688443 0 746427 -20.688443 -20.688443 -0.00056530415 0.00015693879 -0.00096365484 -0.0008891964 -20.688443 0 Loop time of 1.12417 on 1 procs for 586 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6860930656 -20.6884429033 -20.6884429033 Force two-norm initial, final = 0.290984 1.68882e-06 Force max component initial, final = 0.279482 1.22795e-06 Final line search alpha, max atom move = 1 1.22795e-06 Iterations, force evaluations = 586 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86896 | 0.86896 | 0.86896 | 0.0 | 77.30 Neigh | 0.088186 | 0.088186 | 0.088186 | 0.0 | 7.84 Comm | 0.046454 | 0.046454 | 0.046454 | 0.0 | 4.13 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.07 Other | | 0.1196 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54461 ave 54461 max 54461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54461 Ave neighs/atom = 469.491 Neighbor list builds = 45 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 : 746427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746427 -20.669956 -20.669956 73.704045 5.2835332 -3.5634649 219.39207 -20.669956 0 746500 -20.672211 -20.672211 0.96980309 0.88488275 0.023890518 2.000636 -20.672211 0 746600 -20.672243 -20.672243 -0.23729459 -0.17028964 -0.21555877 -0.32603536 -20.672243 0 746700 -20.672243 -20.672243 0.14020332 0.19264869 0.39539676 -0.16743549 -20.672243 0 746800 -20.672244 -20.672244 -0.056947817 0.027088243 -0.24908754 0.051155843 -20.672244 0 746900 -20.672244 -20.672244 -0.0034424072 -0.019797649 0.0088248995 0.0006455279 -20.672244 0 747000 -20.672244 -20.672244 -1.3637767e-05 -6.6066024e-06 -2.9951844e-05 -4.3548546e-06 -20.672244 0 747100 -20.672244 -20.672244 -1.6117119e-05 2.3596886e-05 -8.9390905e-05 1.7442663e-05 -20.672244 0 747123 -20.672244 -20.672244 1.4819413e-05 4.2885307e-05 -7.4514852e-06 9.0244174e-06 -20.672244 0 Loop time of 1.55725 on 1 procs for 696 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6699556182 -20.672243633 -20.672243633 Force two-norm initial, final = 0.290136 5.73828e-08 Force max component initial, final = 0.279571 5.46886e-08 Final line search alpha, max atom move = 1 5.46886e-08 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2706 | 1.2706 | 1.2706 | 0.0 | 81.59 Neigh | 0.04145 | 0.04145 | 0.04145 | 0.0 | 2.66 Comm | 0.043336 | 0.043336 | 0.043336 | 0.0 | 2.78 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.016515 | 0.016515 | 0.016515 | 0.0 | 1.06 Other | | 0.1852 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54435 ave 54435 max 54435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54435 Ave neighs/atom = 469.267 Neighbor list builds = 43 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747123 -20.655381 -20.655381 67.752827 -1.5294633 -1.2098468 205.99779 -20.655381 0 747200 -20.657355 -20.657355 7.9631125 6.7247012 10.746406 6.4182298 -20.657355 0 747300 -20.657378 -20.657378 -0.78883792 -1.2549391 -1.0645796 -0.046994999 -20.657378 0 747400 -20.657383 -20.657383 -0.020309364 -0.056360879 -0.040216345 0.035649132 -20.657383 0 747500 -20.657383 -20.657383 -5.9637489e-05 -1.7568669e-05 -0.00012530387 -3.6039926e-05 -20.657383 0 Loop time of 0.71806 on 1 procs for 377 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6553808947 -20.6573830318 -20.6573830318 Force two-norm initial, final = 0.272221 1.67778e-06 Force max component initial, final = 0.262665 3.45001e-07 Final line search alpha, max atom move = 0.5 1.72501e-07 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56921 | 0.56921 | 0.56921 | 0.0 | 79.27 Neigh | 0.043047 | 0.043047 | 0.043047 | 0.0 | 5.99 Comm | 0.024021 | 0.024021 | 0.024021 | 0.0 | 3.35 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.06 Other | | 0.08127 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54415 ave 54415 max 54415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54415 Ave neighs/atom = 469.095 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 : 747500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747500 -20.642593 -20.642593 60.371124 -4.995608 -0.071342515 186.18032 -20.642593 0 747600 -20.644218 -20.644218 -0.12504685 -0.52184823 -2.1161395 2.2628472 -20.644218 0 747700 -20.644224 -20.644224 0.13510339 0.51741181 -0.12203116 0.0099295233 -20.644224 0 747800 -20.644224 -20.644224 -0.25996148 -0.56305736 0.090521087 -0.30734818 -20.644224 0 747900 -20.644224 -20.644224 -0.032939079 -0.03842615 -0.031493738 -0.02889735 -20.644224 0 748000 -20.644224 -20.644224 -0.0097025439 -0.021707746 -0.012836085 0.0054361995 -20.644224 0 748100 -20.644224 -20.644224 -0.00097662073 -0.0018742429 -0.0024872525 0.0014316332 -20.644224 0 748128 -20.644224 -20.644224 -0.0026344005 -0.0033232849 -0.0037505675 -0.00082934909 -20.644224 0 Loop time of 1.17249 on 1 procs for 628 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 = -20.6425934771 -20.644224486 -20.644224486 Force two-norm initial, final = 0.245992 7.30327e-06 Force max component initial, final = 0.237537 4.78747e-06 Final line search alpha, max atom move = 1 4.78747e-06 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96188 | 0.96188 | 0.96188 | 0.0 | 82.04 Neigh | 0.051196 | 0.051196 | 0.051196 | 0.0 | 4.37 Comm | 0.041075 | 0.041075 | 0.041075 | 0.0 | 3.50 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.07 Other | | 0.1173 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54339 ave 54339 max 54339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54339 Ave neighs/atom = 468.44 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 : 748128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748128 -20.64265 -20.64265 6.5812145 1.5210906 -2.2061744 20.428727 -20.64265 0 748200 -20.642671 -20.642671 -0.7784291 -0.9430944 -0.24605504 -1.1461379 -20.642671 0 748300 -20.642672 -20.642672 0.10459691 0.049816515 0.0048521952 0.25912201 -20.642672 0 748400 -20.642672 -20.642672 0.091398859 0.14084477 0.077101119 0.056250691 -20.642672 0 748500 -20.642672 -20.642672 0.046798103 0.0072193168 0.1095871 0.023587893 -20.642672 0 748600 -20.642672 -20.642672 0.0039355013 0.0075120318 0.00021685847 0.0040776137 -20.642672 0 748700 -20.642672 -20.642672 0.0011788049 0.0071200724 -0.0043423132 0.0007586555 -20.642672 0 748800 -20.642672 -20.642672 -0.00099342756 0.00040252861 -0.00049387456 -0.0028889367 -20.642672 0 748834 -20.642672 -20.642672 4.1799459e-07 2.7501845e-05 8.9967962e-06 -3.5244657e-05 -20.642672 0 Loop time of 1.34248 on 1 procs for 706 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6426502426 -20.6426723086 -20.6426723086 Force two-norm initial, final = 0.0271893 3.50825e-07 Force max component initial, final = 0.0260781 7.60787e-08 Final line search alpha, max atom move = 0.5 3.80394e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1451 | 1.1451 | 1.1451 | 0.0 | 85.30 Neigh | 0.0086341 | 0.0086341 | 0.0086341 | 0.0 | 0.64 Comm | 0.040495 | 0.040495 | 0.040495 | 0.0 | 3.02 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.07 Other | | 0.1472 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54351 ave 54351 max 54351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54351 Ave neighs/atom = 468.543 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 : 748834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748834 -20.630081 -20.630081 52.462909 -6.8725713 0.1711622 164.09014 -20.630081 0 748900 -20.631316 -20.631316 17.679071 29.436447 24.70608 -1.1053143 -20.631316 0 749000 -20.631344 -20.631344 0.071312109 0.30640985 -0.5331668 0.44069328 -20.631344 0 749100 -20.631345 -20.631345 -0.0036279064 0.0044325874 -0.014431577 -0.00088472989 -20.631345 0 749200 -20.631345 -20.631345 0.00030046284 0.0033459604 -0.0025806164 0.00013604451 -20.631345 0 749300 -20.631345 -20.631345 0.00070293755 0.0014684382 0.00082063404 -0.00018025958 -20.631345 0 749400 -20.631345 -20.631345 0.0003740356 0.00021115976 0.00035181319 0.00055913384 -20.631345 0 749452 -20.631345 -20.631345 0.00045461597 0.00079679594 0.00041448533 0.00015256664 -20.631345 0 Loop time of 1.41216 on 1 procs for 618 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.63008112 -20.631344507 -20.631344507 Force two-norm initial, final = 0.216769 1.22551e-06 Force max component initial, final = 0.209482 1.01778e-06 Final line search alpha, max atom move = 1 1.01778e-06 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1869 | 1.1869 | 1.1869 | 0.0 | 84.05 Neigh | 0.035393 | 0.035393 | 0.035393 | 0.0 | 2.51 Comm | 0.05056 | 0.05056 | 0.05056 | 0.0 | 3.58 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.06 Other | | 0.1383 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54302 ave 54302 max 54302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54302 Ave neighs/atom = 468.121 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 : 749452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749452 -20.620918 -20.620918 43.530174 -8.3375576 0.42784427 138.50024 -20.620918 0 749500 -20.621787 -20.621787 2.1145587 4.3745298 1.4098884 0.55925797 -20.621787 0 749600 -20.621831 -20.621831 -1.3305104 -0.98667741 -0.20624659 -2.7986071 -20.621831 0 749700 -20.621832 -20.621832 -0.011444197 -0.036200143 0.053982402 -0.05211485 -20.621832 0 749800 -20.621832 -20.621832 0.0071377939 0.01082911 0.031004295 -0.020420024 -20.621832 0 749900 -20.621832 -20.621832 -0.0017905324 -0.0032414759 -0.0026968526 0.0005667312 -20.621832 0 750000 -20.621832 -20.621832 -0.0016184816 -0.0017162585 -0.0016866285 -0.0014525579 -20.621832 0 750100 -20.621832 -20.621832 -0.00044141428 -0.00022801725 -0.0002900172 -0.00080620837 -20.621832 0 750200 -20.621832 -20.621832 5.9682179e-06 1.6486562e-05 9.9290875e-06 -8.510996e-06 -20.621832 0 750300 -20.621832 -20.621832 -2.3886739e-06 -2.062147e-06 -2.1274103e-06 -2.9764642e-06 -20.621832 0 750400 -20.621832 -20.621832 -4.5855295e-08 -7.1409957e-08 -5.567451e-08 -1.0481418e-08 -20.621832 0 750425 -20.621832 -20.621832 1.5335066e-09 2.8721018e-10 -8.9162108e-10 5.2049307e-09 -20.621832 0 Loop time of 2.28232 on 1 procs for 973 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6209179484 -20.6218321277 -20.6218321277 Force two-norm initial, final = 0.183129 7.53391e-12 Force max component initial, final = 0.176902 6.64807e-12 Final line search alpha, max atom move = 1 6.64807e-12 Iterations, force evaluations = 973 1943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8874 | 1.8874 | 1.8874 | 0.0 | 82.70 Neigh | 0.066087 | 0.066087 | 0.066087 | 0.0 | 2.90 Comm | 0.081294 | 0.081294 | 0.081294 | 0.0 | 3.56 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.01 Modify | 0.01293 | 0.01293 | 0.01293 | 0.0 | 0.57 Other | | 0.2343 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54282 ave 54282 max 54282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54282 Ave neighs/atom = 467.948 Neighbor list builds = 31 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750425 -20.613424 -20.613424 35.397896 -8.3591402 0.63528061 113.91755 -20.613424 0 750500 -20.614045 -20.614045 0.6221774 0.68579553 0.0075393802 1.1731973 -20.614045 0 750600 -20.61405 -20.61405 -0.8424236 -2.4214619 -0.24200581 0.1361969 -20.61405 0 750700 -20.61405 -20.61405 0.184089 0.28897353 -0.068585251 0.33187872 -20.61405 0 750800 -20.61405 -20.61405 -0.0081731882 0.0014173817 -0.0088236481 -0.017113298 -20.61405 0 750900 -20.61405 -20.61405 -0.00026099008 -0.0011333288 0.00016886599 0.00018149258 -20.61405 0 751000 -20.61405 -20.61405 5.6520851e-05 6.4883753e-05 8.5745717e-05 1.8933082e-05 -20.61405 0 751003 -20.61405 -20.61405 0.00022970604 0.00010980896 0.00035531407 0.00022399508 -20.61405 0 Loop time of 1.21716 on 1 procs for 578 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6134237757 -20.6140504521 -20.6140504521 Force two-norm initial, final = 0.150726 5.56302e-07 Force max component initial, final = 0.145565 4.54172e-07 Final line search alpha, max atom move = 1 4.54172e-07 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0133 | 1.0133 | 1.0133 | 0.0 | 83.25 Neigh | 0.047094 | 0.047094 | 0.047094 | 0.0 | 3.87 Comm | 0.049165 | 0.049165 | 0.049165 | 0.0 | 4.04 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.06 Other | | 0.1067 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54235 ave 54235 max 54235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54235 Ave neighs/atom = 467.543 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 : 751003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751003 -20.607515 -20.607515 27.668534 -7.324985 0.53680681 89.793781 -20.607515 0 751100 -20.607909 -20.607909 0.12084728 2.543112 -1.4167767 -0.76379341 -20.607909 0 751200 -20.607912 -20.607912 -0.17154772 -0.037559801 -0.27593359 -0.20114978 -20.607912 0 751300 -20.607912 -20.607912 -0.031643747 -0.063042804 0.02858545 -0.060473888 -20.607912 0 751400 -20.607912 -20.607912 0.003587452 0.004237428 -0.001025075 0.0075500029 -20.607912 0 751456 -20.607912 -20.607912 -0.00020113072 2.7355766e-05 0.00017056371 -0.00080131163 -20.607912 0 Loop time of 0.772038 on 1 procs for 453 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6075150046 -20.6079122383 -20.6079122383 Force two-norm initial, final = 0.118886 1.21033e-06 Force max component initial, final = 0.114781 1.0243e-06 Final line search alpha, max atom move = 1 1.0243e-06 Iterations, force evaluations = 453 905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6141 | 0.6141 | 0.6141 | 0.0 | 79.54 Neigh | 0.039769 | 0.039769 | 0.039769 | 0.0 | 5.15 Comm | 0.024342 | 0.024342 | 0.024342 | 0.0 | 3.15 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.07 Other | | 0.09321 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54190 ave 54190 max 54190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54190 Ave neighs/atom = 467.155 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751456 -20.603109 -20.603109 20.487244 -5.7932425 0.27296844 66.982005 -20.603109 0 751500 -20.603324 -20.603324 -0.52630128 -0.17992368 -2.1347716 0.73579143 -20.603324 0 751600 -20.603333 -20.603333 -0.04923635 -0.012139083 -0.40843764 0.27286768 -20.603333 0 751700 -20.603333 -20.603333 0.01956957 -0.022403447 0.035689658 0.045422499 -20.603333 0 751800 -20.603333 -20.603333 -0.011571393 -0.0080902714 0.0024290007 -0.029052909 -20.603333 0 751900 -20.603333 -20.603333 0.00048234313 0.00022374928 -4.3689529e-05 0.0012669696 -20.603333 0 752000 -20.603333 -20.603333 0.00026287851 7.5925559e-05 0.00011858223 0.00059412774 -20.603333 0 752100 -20.603333 -20.603333 0.0018712033 0.0020876264 0.0012774922 0.0022484913 -20.603333 0 752162 -20.603333 -20.603333 1.1876608e-07 2.779393e-06 -3.3692284e-06 9.4613364e-07 -20.603333 0 Loop time of 1.18541 on 1 procs for 706 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6031088388 -20.6033332457 -20.6033332457 Force two-norm initial, final = 0.0887091 1.07084e-07 Force max component initial, final = 0.0856466 2.06423e-08 Final line search alpha, max atom move = 0.5 1.03211e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95453 | 0.95453 | 0.95453 | 0.0 | 80.52 Neigh | 0.026019 | 0.026019 | 0.026019 | 0.0 | 2.19 Comm | 0.063002 | 0.063002 | 0.063002 | 0.0 | 5.31 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.08 Other | | 0.1407 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54178 ave 54178 max 54178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54178 Ave neighs/atom = 467.052 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 : 752162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752162 -20.600142 -20.600142 13.221768 -4.6571418 -0.044948319 44.367394 -20.600142 0 752200 -20.600239 -20.600239 -1.4164592 -1.2863837 0.51572478 -3.4787187 -20.600239 0 752300 -20.600244 -20.600244 -0.0011367157 0.018354209 -0.048537453 0.026773097 -20.600244 0 752400 -20.600244 -20.600244 -0.027682265 0.015880721 -0.040693979 -0.058233537 -20.600244 0 752500 -20.600244 -20.600244 0.043411997 0.035710166 0.041678721 0.052847104 -20.600244 0 752600 -20.600244 -20.600244 0.0010828705 -0.00075683046 0.0031856023 0.00081983965 -20.600244 0 752700 -20.600244 -20.600244 8.3360438e-06 1.8951819e-05 1.7816517e-05 -1.1760205e-05 -20.600244 0 752736 -20.600244 -20.600244 3.9222128e-06 6.5083913e-06 4.9690062e-07 4.7613464e-06 -20.600244 0 Loop time of 0.979867 on 1 procs for 574 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6001416954 -20.6002442484 -20.6002442484 Force two-norm initial, final = 0.0589067 1.25071e-08 Force max component initial, final = 0.056743 8.32515e-09 Final line search alpha, max atom move = 1 8.32515e-09 Iterations, force evaluations = 574 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8298 | 0.8298 | 0.8298 | 0.0 | 84.68 Neigh | 0.0082088 | 0.0082088 | 0.0082088 | 0.0 | 0.84 Comm | 0.029777 | 0.029777 | 0.029777 | 0.0 | 3.04 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.06 Other | | 0.1113 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54162 ave 54162 max 54162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54162 Ave neighs/atom = 466.914 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 : 752736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752736 -20.598575 -20.598575 7.7033404 -1.2484444 0.29071188 24.067754 -20.598575 0 752800 -20.598606 -20.598606 -1.131643 -1.1544833 -1.2136543 -1.0267915 -20.598606 0 752900 -20.598606 -20.598606 0.017712469 0.01165795 -0.0031587017 0.04463816 -20.598606 0 753000 -20.598606 -20.598606 0.013025252 0.036144953 0.0013817352 0.001549068 -20.598606 0 753091 -20.598606 -20.598606 -1.8050538e-07 -2.7315413e-05 2.235604e-05 4.4178574e-06 -20.598606 0 Loop time of 0.529297 on 1 procs for 355 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 = -20.5985750476 -20.5986060225 -20.5986060225 Force two-norm initial, final = 0.0318296 5.79025e-07 Force max component initial, final = 0.0307856 1.30728e-07 Final line search alpha, max atom move = 0.5 6.53642e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44542 | 0.44542 | 0.44542 | 0.0 | 84.15 Neigh | 0.0084474 | 0.0084474 | 0.0084474 | 0.0 | 1.60 Comm | 0.019704 | 0.019704 | 0.019704 | 0.0 | 3.72 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.10 Other | | 0.0551 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54135 ave 54135 max 54135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54135 Ave neighs/atom = 466.681 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 : 753091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753091 -20.598383 -20.598383 0.99039507 -0.21208255 -0.063424142 3.2466919 -20.598383 0 753100 -20.598384 -20.598384 0.095948852 0.16473955 -0.019357189 0.1424642 -20.598384 0 753200 -20.598385 -20.598385 -0.060893196 -0.33447727 -0.088776739 0.24057442 -20.598385 0 753300 -20.598385 -20.598385 -0.029180666 -0.12592704 0.054531023 -0.01614598 -20.598385 0 753400 -20.598385 -20.598385 -0.0058211736 -0.031029979 0.015539383 -0.0019729245 -20.598385 0 753500 -20.598385 -20.598385 0.008602575 0.0087275962 0.0040912634 0.012988865 -20.598385 0 753600 -20.598385 -20.598385 5.5122765e-06 4.6671217e-05 2.0267744e-05 -5.0402132e-05 -20.598385 0 753622 -20.598385 -20.598385 3.1886134e-06 -3.7372435e-06 -3.4383443e-05 4.7686527e-05 -20.598385 0 Loop time of 0.754229 on 1 procs for 531 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.5983827264 -20.5983848225 -20.5983848225 Force two-norm initial, final = 0.00465565 7.70547e-08 Force max component initial, final = 0.00415327 6.10021e-08 Final line search alpha, max atom move = 1 6.10021e-08 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64852 | 0.64852 | 0.64852 | 0.0 | 85.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026645 | 0.026645 | 0.026645 | 0.0 | 3.53 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.08 Other | | 0.07835 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54136 ave 54136 max 54136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54136 Ave neighs/atom = 466.69 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 : 753622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753622 -20.599555 -20.599555 -5.0130807 1.5408584 0.014884584 -16.594985 -20.599555 0 753700 -20.599571 -20.599571 -0.69571743 -0.15441188 -0.8900853 -1.0426551 -20.599571 0 753800 -20.599571 -20.599571 -0.30788012 -0.33635986 -0.56558023 -0.021700271 -20.599571 0 753900 -20.599571 -20.599571 -0.13841479 -0.1704206 -0.14746221 -0.097361577 -20.599571 0 754000 -20.599571 -20.599571 0.0031052694 0.026559748 0.01151562 -0.02875956 -20.599571 0 754100 -20.599571 -20.599571 0.0043655916 0.010330267 0.002138528 0.00062797972 -20.599571 0 754200 -20.599571 -20.599571 0.0032860823 0.0034461526 0.0060184619 0.00039363235 -20.599571 0 754300 -20.599571 -20.599571 0.0010880837 0.001476677 0.0012942072 0.00049336698 -20.599571 0 754314 -20.599571 -20.599571 0.0008955017 -0.00043084691 0.00033212649 0.0027852255 -20.599571 0 Loop time of 1.2189 on 1 procs for 692 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.5995548441 -20.5995713445 -20.5995713445 Force two-norm initial, final = 0.0220603 3.66048e-06 Force max component initial, final = 0.0212291 3.56298e-06 Final line search alpha, max atom move = 1 3.56298e-06 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0492 | 1.0492 | 1.0492 | 0.0 | 86.08 Neigh | 0.0022681 | 0.0022681 | 0.0022681 | 0.0 | 0.19 Comm | 0.035921 | 0.035921 | 0.035921 | 0.0 | 2.95 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.07 Other | | 0.1305 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54157 ave 54157 max 54157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54157 Ave neighs/atom = 466.871 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 : 754314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754314 -20.602113 -20.602113 -10.911298 3.2325752 -0.21969503 -35.746775 -20.602113 0 754400 -20.602186 -20.602186 -0.00057569741 0.049569846 -0.006515343 -0.044781595 -20.602186 0 754500 -20.602186 -20.602186 -0.0034176367 -0.043629957 0.018434648 0.014942399 -20.602186 0 754600 -20.602186 -20.602186 -0.0018557075 -0.01158543 -0.0025594338 0.0085777414 -20.602186 0 754700 -20.602186 -20.602186 0.00011995502 0.0012217423 -0.0024005179 0.0015386407 -20.602186 0 754800 -20.602186 -20.602186 -1.5320372e-05 -7.2532617e-06 -2.1971134e-05 -1.673672e-05 -20.602186 0 754900 -20.602186 -20.602186 3.1624817e-05 5.4635126e-05 3.8218572e-06 3.6417468e-05 -20.602186 0 755000 -20.602186 -20.602186 -6.2945744e-06 -8.1445083e-06 -3.8595024e-06 -6.8797124e-06 -20.602186 0 Loop time of 1.07243 on 1 procs for 686 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.602113349 -20.6021858499 -20.6021858499 Force two-norm initial, final = 0.0474042 1.47968e-08 Force max component initial, final = 0.0457262 1.04168e-08 Final line search alpha, max atom move = 1 1.04168e-08 Iterations, force evaluations = 686 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92347 | 0.92347 | 0.92347 | 0.0 | 86.11 Neigh | 0.0079529 | 0.0079529 | 0.0079529 | 0.0 | 0.74 Comm | 0.036027 | 0.036027 | 0.036027 | 0.0 | 3.36 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.07 Other | | 0.1041 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54182 ave 54182 max 54182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54182 Ave neighs/atom = 467.086 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755000 -20.606106 -20.606106 -17.03858 4.6307902 -0.55554983 -55.190981 -20.606106 0 755100 -20.606275 -20.606275 -1.1742582 -1.1572923 -1.2648689 -1.1006133 -20.606275 0 755200 -20.606276 -20.606276 -0.18506148 -0.38964744 -0.14237747 -0.023159532 -20.606276 0 755300 -20.606277 -20.606277 -0.16555957 -0.23265154 -0.4989746 0.23494741 -20.606277 0 755400 -20.606277 -20.606277 0.027464352 -0.00031686629 -0.014349739 0.097059662 -20.606277 0 755500 -20.606277 -20.606277 -0.00074183794 -0.0046845798 0.0024877938 -2.8727831e-05 -20.606277 0 755600 -20.606277 -20.606277 0.00029760553 -8.3317538e-05 -0.00047871397 0.0014548481 -20.606277 0 755700 -20.606277 -20.606277 -4.5213326e-06 0.00010017226 -0.00012119024 7.4539915e-06 -20.606277 0 755706 -20.606277 -20.606277 2.1793047e-08 -1.8382332e-06 3.0457531e-06 -1.1421407e-06 -20.606277 0 Loop time of 1.17717 on 1 procs for 706 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6061062947 -20.6062772062 -20.6062772062 Force two-norm initial, final = 0.0730857 3.56451e-08 Force max component initial, final = 0.0705895 7.40109e-09 Final line search alpha, max atom move = 0.5 3.70054e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99499 | 0.99499 | 0.99499 | 0.0 | 84.52 Neigh | 0.0099423 | 0.0099423 | 0.0099423 | 0.0 | 0.84 Comm | 0.037413 | 0.037413 | 0.037413 | 0.0 | 3.18 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.07 Other | | 0.1338 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54184 ave 54184 max 54184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54184 Ave neighs/atom = 467.103 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 : 755706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755706 -20.611585 -20.611585 -22.82597 5.9288793 -0.44319084 -73.963599 -20.611585 0 755800 -20.611897 -20.611897 -0.038918246 -0.17134299 0.069126793 -0.014538536 -20.611897 0 755900 -20.611898 -20.611898 -0.0015411174 -0.0035729919 -0.0044401819 0.0033898215 -20.611898 0 756000 -20.611898 -20.611898 0.00040863477 0.00022663773 0.00059280856 0.00040645802 -20.611898 0 756061 -20.611898 -20.611898 3.9333311e-09 5.8294628e-07 -8.1269772e-07 2.4155143e-07 -20.611898 0 Loop time of 0.558969 on 1 procs for 355 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.61158521 -20.611898336 -20.611898336 Force two-norm initial, final = 0.0979157 1.79796e-08 Force max component initial, final = 0.0945808 3.81923e-09 Final line search alpha, max atom move = 0.5 1.90962e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46574 | 0.46574 | 0.46574 | 0.0 | 83.32 Neigh | 0.019248 | 0.019248 | 0.019248 | 0.0 | 3.44 Comm | 0.020035 | 0.020035 | 0.020035 | 0.0 | 3.58 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.08 Other | | 0.05343 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54211 ave 54211 max 54211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54211 Ave neighs/atom = 467.336 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 : 756061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756061 -20.618635 -20.618635 -28.925929 6.6385621 -0.61141421 -92.804934 -20.618635 0 756100 -20.619107 -20.619107 -0.75713227 -0.58630467 -0.23118743 -1.4539047 -20.619107 0 756200 -20.619134 -20.619134 -0.24388028 -0.74168132 0.61763215 -0.60759167 -20.619134 0 756300 -20.619135 -20.619135 0.059367409 -0.21514155 0.22495745 0.16828632 -20.619135 0 756400 -20.619135 -20.619135 -0.074574725 -0.25475471 -0.18274569 0.21377622 -20.619135 0 756500 -20.619135 -20.619135 0.010228317 0.047147339 -0.01248777 -0.0039746176 -20.619135 0 756600 -20.619135 -20.619135 -0.0039807282 0.0033982097 -0.012075052 -0.003265342 -20.619135 0 756700 -20.619135 -20.619135 0.00044541981 9.8689602e-05 -0.00013456423 0.001372134 -20.619135 0 756800 -20.619135 -20.619135 -9.0888508e-05 -0.0001866252 0.00014887168 -0.00023491201 -20.619135 0 756900 -20.619135 -20.619135 0.00012672358 6.1416262e-05 0.0001840216 0.00013473287 -20.619135 0 757000 -20.619135 -20.619135 -6.3329297e-06 -2.0216316e-05 -9.5824659e-07 2.1757731e-06 -20.619135 0 757100 -20.619135 -20.619135 -3.9129858e-06 5.7990826e-07 2.2908553e-06 -1.4609721e-05 -20.619135 0 757118 -20.619135 -20.619135 2.5226358e-09 -1.4487514e-08 6.0841237e-08 -3.8785815e-08 -20.619135 0 Loop time of 1.76817 on 1 procs for 1057 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6186351183 -20.6191348422 -20.6191348422 Force two-norm initial, final = 0.122773 4.20237e-09 Force max component initial, final = 0.118642 9.61526e-10 Final line search alpha, max atom move = 0.5 4.80763e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5243 | 1.5243 | 1.5243 | 0.0 | 86.21 Neigh | 0.029258 | 0.029258 | 0.029258 | 0.0 | 1.65 Comm | 0.05557 | 0.05557 | 0.05557 | 0.0 | 3.14 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.02 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.07 Other | | 0.1575 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54232 ave 54232 max 54232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54232 Ave neighs/atom = 467.517 Neighbor list builds = 27 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 : 757118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757118 -20.62734 -20.62734 -34.995469 6.5942823 -0.20306807 -111.37762 -20.62734 0 757200 -20.628065 -20.628065 -0.24255784 -2.0741766 1.6449749 -0.2984718 -20.628065 0 757300 -20.62807 -20.62807 -0.37561739 -0.9804482 -0.66311023 0.51670626 -20.62807 0 757400 -20.628071 -20.628071 -0.11859642 0.24141084 0.010791985 -0.6079921 -20.628071 0 757500 -20.628073 -20.628073 0.04878049 -0.24526796 0.31576833 0.075841096 -20.628073 0 757600 -20.628073 -20.628073 -0.054312606 -0.081107813 -0.062953064 -0.018876941 -20.628073 0 757700 -20.628073 -20.628073 0.0019606802 0.0018316748 0.0013649968 0.002685369 -20.628073 0 757800 -20.628073 -20.628073 3.8531619e-05 0.00022706352 0.00015317296 -0.00026464162 -20.628073 0 757824 -20.628073 -20.628073 4.1036398e-08 -2.8659705e-06 4.2332069e-06 -1.2441272e-06 -20.628073 0 Loop time of 1.32555 on 1 procs for 706 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6273398887 -20.6280727996 -20.6280727996 Force two-norm initial, final = 0.14723 1.32395e-07 Force max component initial, final = 0.142337 2.61311e-08 Final line search alpha, max atom move = 0.5 1.30655e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1197 | 1.1197 | 1.1197 | 0.0 | 84.47 Neigh | 0.017439 | 0.017439 | 0.017439 | 0.0 | 1.32 Comm | 0.039287 | 0.039287 | 0.039287 | 0.0 | 2.96 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.06 Other | | 0.1481 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54200 ave 54200 max 54200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54200 Ave neighs/atom = 467.241 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 : 757824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757824 -20.637789 -20.637789 -40.871121 6.2781795 0.2263396 -129.11788 -20.637789 0 757900 -20.638778 -20.638778 0.73192233 -1.1170784 5.8764618 -2.5636163 -20.638778 0 758000 -20.638797 -20.638797 -0.34051879 -0.48310292 -0.12408586 -0.41436758 -20.638797 0 758100 -20.638797 -20.638797 -0.079348044 0.17208 -0.37257597 -0.037548157 -20.638797 0 758200 -20.638797 -20.638797 0.0071114623 0.015573804 0.0051585165 0.00060206654 -20.638797 0 758300 -20.638797 -20.638797 0.0048979487 0.0072396108 0.0059522924 0.0015019428 -20.638797 0 758400 -20.638797 -20.638797 -0.013740822 -0.031614865 -0.040080647 0.030473046 -20.638797 0 758425 -20.638797 -20.638797 0.0036336851 -0.00078444732 0.0026369353 0.0090485673 -20.638797 0 Loop time of 1.11068 on 1 procs for 601 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6377891931 -20.6387970016 -20.6387970016 Force two-norm initial, final = 0.170627 1.27735e-05 Force max component initial, final = 0.164941 1.15591e-05 Final line search alpha, max atom move = 1 1.15591e-05 Iterations, force evaluations = 601 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8943 | 0.8943 | 0.8943 | 0.0 | 80.52 Neigh | 0.062005 | 0.062005 | 0.062005 | 0.0 | 5.58 Comm | 0.032911 | 0.032911 | 0.032911 | 0.0 | 2.96 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.06 Other | | 0.1206 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54256 ave 54256 max 54256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54256 Ave neighs/atom = 467.724 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 : 758425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758425 -20.650044 -20.650044 -47.403923 4.3921262 0.03336698 -146.63726 -20.650044 0 758500 -20.651346 -20.651346 1.0516287 9.1066066 -4.4576617 -1.4940587 -20.651346 0 758600 -20.651363 -20.651363 0.070819051 -0.18416347 0.23243696 0.16418366 -20.651363 0 758700 -20.651363 -20.651363 0.00086072259 -0.0020970787 -0.0032889044 0.0079681509 -20.651363 0 758709 -20.651363 -20.651363 -0.00023675566 -0.00028821767 -0.00017309712 -0.00024895218 -20.651363 0 Loop time of 0.95361 on 1 procs for 284 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6500435142 -20.6513634026 -20.6513634026 Force two-norm initial, final = 0.193639 8.18217e-07 Force max component initial, final = 0.187232 3.67782e-07 Final line search alpha, max atom move = 1 3.67782e-07 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73034 | 0.73034 | 0.73034 | 0.0 | 76.59 Neigh | 0.10495 | 0.10495 | 0.10495 | 0.0 | 11.01 Comm | 0.034404 | 0.034404 | 0.034404 | 0.0 | 3.61 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.04 Other | | 0.08347 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54296 ave 54296 max 54296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54296 Ave neighs/atom = 468.069 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 : 758709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758709 -20.664089 -20.664089 -52.939171 1.685607 0.91826007 -161.42138 -20.664089 0 758800 -20.665718 -20.665718 2.6160342 3.0959661 7.2461453 -2.4940088 -20.665718 0 758900 -20.66573 -20.66573 -0.26581566 0.038544921 -0.4918106 -0.34418129 -20.66573 0 759000 -20.665731 -20.665731 -0.032547525 -0.032702542 -0.10320513 0.038265093 -20.665731 0 759100 -20.665731 -20.665731 -0.051767735 -0.024205788 -0.16142424 0.030326822 -20.665731 0 759200 -20.665731 -20.665731 -0.051802765 -0.065768714 -0.03984086 -0.049798721 -20.665731 0 759300 -20.665731 -20.665731 -0.014315543 0.012139116 -0.015665903 -0.039419841 -20.665731 0 759400 -20.665731 -20.665731 -0.0031131232 -0.004439763 0.0010202409 -0.0059198475 -20.665731 0 759500 -20.665731 -20.665731 -0.00027673541 0.0012780738 -0.0030772735 0.00096899353 -20.665731 0 759540 -20.665731 -20.665731 5.2227057e-05 -0.00089278581 0.00012266191 0.00092680506 -20.665731 0 Loop time of 1.63419 on 1 procs for 831 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6640894751 -20.6657306243 -20.6657306243 Force two-norm initial, final = 0.213166 2.45108e-06 Force max component initial, final = 0.205998 1.18278e-06 Final line search alpha, max atom move = 1 1.18278e-06 Iterations, force evaluations = 831 1661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.337 | 1.337 | 1.337 | 0.0 | 81.81 Neigh | 0.095394 | 0.095394 | 0.095394 | 0.0 | 5.84 Comm | 0.062194 | 0.062194 | 0.062194 | 0.0 | 3.81 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.06 Other | | 0.1384 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54338 ave 54338 max 54338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54338 Ave neighs/atom = 468.431 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 : 759540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759540 -20.679757 -20.679757 -57.53887 -2.6202112 2.3767002 -172.3731 -20.679757 0 759600 -20.681607 -20.681607 -7.61622 -8.033571 -3.8022747 -11.012814 -20.681607 0 759700 -20.681675 -20.681675 0.057610538 -1.9824783 2.5976273 -0.44231748 -20.681675 0 759800 -20.681676 -20.681676 -0.10290805 -0.21029065 0.22676635 -0.32519984 -20.681676 0 759900 -20.681677 -20.681677 -0.0043598884 -0.12456755 0.014359314 0.097128572 -20.681677 0 760000 -20.681677 -20.681677 3.982143e-05 1.873761e-05 -5.6800413e-05 0.00015752709 -20.681677 0 760074 -20.681677 -20.681677 -1.7883406e-05 0.00013165781 4.506727e-05 -0.0002303753 -20.681677 0 Loop time of 1.01301 on 1 procs for 534 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6797568369 -20.6816767838 -20.6816767838 Force two-norm initial, final = 0.227777 3.59436e-07 Force max component initial, final = 0.219845 2.93836e-07 Final line search alpha, max atom move = 1 2.93836e-07 Iterations, force evaluations = 534 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82038 | 0.82038 | 0.82038 | 0.0 | 80.99 Neigh | 0.067451 | 0.067451 | 0.067451 | 0.0 | 6.66 Comm | 0.034326 | 0.034326 | 0.034326 | 0.0 | 3.39 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.07 Other | | 0.09003 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54401 ave 54401 max 54401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54401 Ave neighs/atom = 468.974 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 : 760074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760074 -20.696583 -20.696583 -60.303484 -8.5115292 5.0256436 -177.42457 -20.696583 0 760100 -20.698449 -20.698449 2.9322305 2.3589772 2.9192499 3.5184642 -20.698449 0 760200 -20.698657 -20.698657 0.65254664 1.1962564 -0.0019960386 0.76337957 -20.698657 0 760300 -20.698662 -20.698662 -0.013824358 -0.024793602 -0.014286804 -0.0023926693 -20.698662 0 760400 -20.698662 -20.698662 -0.0024058303 0.0050179851 -8.2653245e-05 -0.012152823 -20.698662 0 760500 -20.698662 -20.698662 0.0019763614 0.00061020726 0.00077201054 0.0045468663 -20.698662 0 760591 -20.698662 -20.698662 -0.00073721958 -0.00094614918 -0.0010516481 -0.00021386142 -20.698662 0 Loop time of 0.916601 on 1 procs for 517 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 = -20.6965825049 -20.6986619731 -20.6986619731 Force two-norm initial, final = 0.23487 1.83733e-06 Force max component initial, final = 0.226147 1.33966e-06 Final line search alpha, max atom move = 1 1.33966e-06 Iterations, force evaluations = 517 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73902 | 0.73902 | 0.73902 | 0.0 | 80.63 Neigh | 0.054187 | 0.054187 | 0.054187 | 0.0 | 5.91 Comm | 0.032604 | 0.032604 | 0.032604 | 0.0 | 3.56 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.07 Other | | 0.09005 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54457 ave 54457 max 54457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54457 Ave neighs/atom = 469.457 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 : 760591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760591 -20.713651 -20.713651 -59.923237 -16.088169 9.1883985 -172.86994 -20.713651 0 760600 -20.715238 -20.715238 7.1205718 -15.665039 18.607289 18.419464 -20.715238 0 760700 -20.715657 -20.715657 -1.9361575 -2.1177024 1.1881235 -4.8788937 -20.715657 0 760800 -20.715659 -20.715659 0.056861752 -0.4754091 0.17479726 0.47119709 -20.715659 0 760900 -20.71566 -20.71566 0.21127894 0.11867745 0.12561527 0.38954408 -20.71566 0 761000 -20.71566 -20.71566 0.011385186 0.032749455 -0.017761705 0.019167808 -20.71566 0 761008 -20.71566 -20.71566 0.0021560604 0.0065531777 0.00077821594 -0.00086321233 -20.71566 0 Loop time of 1.05427 on 1 procs for 417 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7136511793 -20.7156595695 -20.7156595695 Force two-norm initial, final = 0.229856 1.11628e-05 Force max component initial, final = 0.220204 8.34175e-06 Final line search alpha, max atom move = 1 8.34175e-06 Iterations, force evaluations = 417 833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82643 | 0.82643 | 0.82643 | 0.0 | 78.39 Neigh | 0.094202 | 0.094202 | 0.094202 | 0.0 | 8.94 Comm | 0.038731 | 0.038731 | 0.038731 | 0.0 | 3.67 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.05 Other | | 0.09424 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54466 ave 54466 max 54466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54466 Ave neighs/atom = 469.534 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 : 761008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761008 -20.729451 -20.729451 -54.659879 -24.895103 15.377621 -154.46215 -20.729451 0 761100 -20.731041 -20.731041 5.3302302 6.9289898 6.5744037 2.487297 -20.731041 0 761200 -20.731065 -20.731065 0.1867085 0.16797842 0.17964373 0.21250334 -20.731065 0 761300 -20.731065 -20.731065 0.092371345 0.086739054 -0.00067078776 0.19104577 -20.731065 0 761400 -20.731065 -20.731065 -9.7659809e-05 0.00013958315 0.00020460988 -0.00063717245 -20.731065 0 761500 -20.731065 -20.731065 -6.3429132e-06 -1.8036601e-05 -1.6971231e-05 1.5979092e-05 -20.731065 0 761585 -20.731065 -20.731065 -4.5760733e-07 1.5110159e-09 4.2685457e-08 -1.4170185e-06 -20.731065 0 Loop time of 1.22597 on 1 procs for 577 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7294506197 -20.7310652913 -20.7310652913 Force two-norm initial, final = 0.207781 1.87075e-09 Force max component initial, final = 0.19664 1.80416e-09 Final line search alpha, max atom move = 1 1.80416e-09 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99819 | 0.99819 | 0.99819 | 0.0 | 81.42 Neigh | 0.058453 | 0.058453 | 0.058453 | 0.0 | 4.77 Comm | 0.03793 | 0.03793 | 0.03793 | 0.0 | 3.09 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.06 Other | | 0.1305 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54510 ave 54510 max 54510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54510 Ave neighs/atom = 469.914 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 : 761585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761585 -20.741978 -20.741978 -43.867735 -34.671735 23.068887 -120.00036 -20.741978 0 761600 -20.742757 -20.742757 -11.099793 -5.5085137 -5.3671036 -22.423762 -20.742757 0 761700 -20.742938 -20.742938 -1.2723332 -1.5755644 0.080263128 -2.3216983 -20.742938 0 761800 -20.742941 -20.742941 0.65336041 1.4982826 0.80832279 -0.34652418 -20.742941 0 761900 -20.742943 -20.742943 -0.77628199 -0.57066766 -0.29306598 -1.4651123 -20.742943 0 762000 -20.742944 -20.742944 0.070761484 0.063436382 0.15661867 -0.0077706033 -20.742944 0 762100 -20.742944 -20.742944 0.00050042369 0.00088920059 -0.00013098441 0.00074305489 -20.742944 0 762200 -20.742944 -20.742944 2.413021e-05 4.8371039e-05 0.00012288461 -9.8865023e-05 -20.742944 0 762291 -20.742944 -20.742944 2.510964e-09 5.123438e-08 -5.4502722e-08 1.0801234e-08 -20.742944 0 Loop time of 1.43724 on 1 procs for 706 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.741978479 -20.7429441137 -20.7429441137 Force two-norm initial, final = 0.167444 7.23001e-10 Force max component initial, final = 0.15269 1.71556e-10 Final line search alpha, max atom move = 0.5 8.57779e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1866 | 1.1866 | 1.1866 | 0.0 | 82.56 Neigh | 0.065898 | 0.065898 | 0.065898 | 0.0 | 4.59 Comm | 0.041657 | 0.041657 | 0.041657 | 0.0 | 2.90 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.06 Other | | 0.142 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54522 ave 54522 max 54522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54522 Ave neighs/atom = 470.017 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 : 762291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762291 -20.749342 -20.749342 -25.552257 -40.991223 32.829135 -68.494684 -20.749342 0 762300 -20.749568 -20.749568 -4.9305384 -8.4466935 -0.53194213 -5.8129796 -20.749568 0 762400 -20.749671 -20.749671 -0.35796368 -0.41323283 -0.38476579 -0.27589242 -20.749671 0 762500 -20.749672 -20.749672 -0.31479295 0.18492097 -0.66309299 -0.46620682 -20.749672 0 762600 -20.749672 -20.749672 -0.17848748 -0.45209362 -0.027860603 -0.055508223 -20.749672 0 762700 -20.749672 -20.749672 -0.00051564881 0.0019521303 0.001434062 -0.0049331387 -20.749672 0 762800 -20.749672 -20.749672 0.00032762376 0.00042586839 0.00019983772 0.00035716516 -20.749672 0 762900 -20.749672 -20.749672 -3.8075337e-06 -1.3152025e-05 -9.182655e-07 2.6476895e-06 -20.749672 0 763000 -20.749672 -20.749672 3.0476701e-08 -4.480469e-07 1.3654856e-07 4.0292844e-07 -20.749672 0 763018 -20.749672 -20.749672 -1.4338301e-07 -1.0855488e-07 -1.6631122e-07 -1.5528294e-07 -20.749672 0 Loop time of 1.21975 on 1 procs for 727 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7493420498 -20.7496723777 -20.7496723777 Force two-norm initial, final = 0.112781 3.28624e-10 Force max component initial, final = 0.0871203 2.11443e-10 Final line search alpha, max atom move = 1 2.11443e-10 Iterations, force evaluations = 727 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0419 | 1.0419 | 1.0419 | 0.0 | 85.42 Neigh | 0.019931 | 0.019931 | 0.019931 | 0.0 | 1.63 Comm | 0.040402 | 0.040402 | 0.040402 | 0.0 | 3.31 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.08 Other | | 0.1163 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54456 ave 54456 max 54456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54456 Ave neighs/atom = 469.448 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 : 763018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763018 -20.750803 -20.750803 -4.7618211 -43.170823 40.563191 -11.677831 -20.750803 0 763100 -20.750839 -20.750839 -0.01313258 -0.27639415 0.32992668 -0.092930262 -20.750839 0 763200 -20.75084 -20.75084 0.012637156 0.10006434 -0.60481022 0.54265734 -20.75084 0 763300 -20.75084 -20.75084 0.14448925 -0.21202016 0.48988126 0.15560666 -20.75084 0 763400 -20.75084 -20.75084 -0.035962799 -0.017705416 -0.044060255 -0.046122725 -20.75084 0 763500 -20.75084 -20.75084 -0.023856827 -0.043218671 0.0068363707 -0.03518818 -20.75084 0 763565 -20.75084 -20.75084 0.00073121528 -2.6120781e-05 0.002047545 0.0001722216 -20.75084 0 Loop time of 0.812795 on 1 procs for 547 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 = -20.7508031153 -20.750840181 -20.750840181 Force two-norm initial, final = 0.0771179 3.11342e-06 Force max component initial, final = 0.0548986 2.60303e-06 Final line search alpha, max atom move = 1 2.60303e-06 Iterations, force evaluations = 547 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68566 | 0.68566 | 0.68566 | 0.0 | 84.36 Neigh | 0.0082178 | 0.0082178 | 0.0082178 | 0.0 | 1.01 Comm | 0.027668 | 0.027668 | 0.027668 | 0.0 | 3.40 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.08 Other | | 0.0905 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54381 ave 54381 max 54381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54381 Ave neighs/atom = 468.802 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 : 763565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763565 -20.747324 -20.747324 13.987883 -40.985941 45.651896 37.297694 -20.747324 0 763600 -20.747417 -20.747417 2.060775 1.2436833 1.2693044 3.6693371 -20.747417 0 763700 -20.747427 -20.747427 0.44115164 0.15585016 1.3983687 -0.23076398 -20.747427 0 763800 -20.747429 -20.747429 0.10016057 0.11206542 0.38921646 -0.20080018 -20.747429 0 763900 -20.747429 -20.747429 0.095275829 0.12687011 -0.14707098 0.30602836 -20.747429 0 764000 -20.747429 -20.747429 -0.012888837 0.086123767 -0.11597623 -0.008814048 -20.747429 0 764100 -20.747429 -20.747429 0.00034523327 0.00018654101 0.00035667393 0.00049248486 -20.747429 0 764200 -20.747429 -20.747429 2.316926e-05 7.2189429e-06 2.4029192e-05 3.8259644e-05 -20.747429 0 764300 -20.747429 -20.747429 6.2783175e-08 -5.6822169e-07 1.3988468e-07 6.1668653e-07 -20.747429 0 764400 -20.747429 -20.747429 -1.0640887e-08 -1.7478403e-08 -1.3353476e-08 -1.0907813e-09 -20.747429 0 764433 -20.747429 -20.747429 6.7214721e-09 3.0891596e-09 6.6595823e-09 1.0415674e-08 -20.747429 0 Loop time of 1.3716 on 1 procs for 868 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7473239546 -20.7474287871 -20.7474287871 Force two-norm initial, final = 0.0924494 1.80483e-11 Force max component initial, final = 0.0580515 1.32443e-11 Final line search alpha, max atom move = 1 1.32443e-11 Iterations, force evaluations = 868 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1325 | 1.1325 | 1.1325 | 0.0 | 82.56 Neigh | 0.009222 | 0.009222 | 0.009222 | 0.0 | 0.67 Comm | 0.064465 | 0.064465 | 0.064465 | 0.0 | 4.70 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.07 Other | | 0.1643 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54373 ave 54373 max 54373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54373 Ave neighs/atom = 468.733 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 : 764433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764433 -20.74093 -20.74093 26.170753 -36.218696 45.368647 69.362308 -20.74093 0 764500 -20.741213 -20.741213 -1.406034 -1.5239781 -1.1032052 -1.5909187 -20.741213 0 764600 -20.741218 -20.741218 -0.0039814247 0.025551343 -0.0095081452 -0.027987472 -20.741218 0 764700 -20.741218 -20.741218 -0.0055892917 0.0068912257 0.025382262 -0.049041363 -20.741218 0 764800 -20.741218 -20.741218 0.0033752279 0.0034241249 0.001945113 0.0047564457 -20.741218 0 764900 -20.741218 -20.741218 -7.0803073e-05 0.00022548626 0.00020003733 -0.0006379328 -20.741218 0 765000 -20.741218 -20.741218 -0.00017481249 -0.00031017399 -0.00017523676 -3.9026734e-05 -20.741218 0 765100 -20.741218 -20.741218 6.6417082e-06 3.2203015e-06 3.179903e-06 1.352492e-05 -20.741218 0 765200 -20.741218 -20.741218 -1.188406e-08 2.3616884e-07 5.2341638e-07 -7.952374e-07 -20.741218 0 765300 -20.741218 -20.741218 -7.8065696e-09 -1.1252563e-08 -6.2991162e-09 -5.8680294e-09 -20.741218 0 765313 -20.741218 -20.741218 -3.4781636e-09 -4.7963026e-09 -1.1911064e-09 -4.4470817e-09 -20.741218 0 Loop time of 1.79145 on 1 procs for 880 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7409296447 -20.7412176508 -20.7412176508 Force two-norm initial, final = 0.117847 1.04102e-11 Force max component initial, final = 0.0882113 6.10227e-12 Final line search alpha, max atom move = 1 6.10227e-12 Iterations, force evaluations = 880 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4897 | 1.4897 | 1.4897 | 0.0 | 83.16 Neigh | 0.011406 | 0.011406 | 0.011406 | 0.0 | 0.64 Comm | 0.064419 | 0.064419 | 0.064419 | 0.0 | 3.60 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.06 Other | | 0.2246 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54376 ave 54376 max 54376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54376 Ave neighs/atom = 468.759 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 : 765313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765313 -20.733537 -20.733537 31.046426 -30.249403 41.013691 82.374989 -20.733537 0 765400 -20.733918 -20.733918 0.83787404 -0.54969007 1.1976984 1.8656138 -20.733918 0 765500 -20.733923 -20.733923 0.28111821 1.4781511 -0.22345436 -0.41134212 -20.733923 0 765600 -20.733925 -20.733925 0.51181929 0.635115 1.1819208 -0.28157792 -20.733925 0 765700 -20.733926 -20.733926 -0.34510258 -0.99572758 -0.36216462 0.32258446 -20.733926 0 765800 -20.733926 -20.733926 -0.0059905073 -0.021437099 0.0043827625 -0.00091718495 -20.733926 0 765900 -20.733926 -20.733926 -8.0207869e-05 -0.0010656738 0.00020616234 0.00061888784 -20.733926 0 766000 -20.733926 -20.733926 2.1338472e-05 -0.00019229584 2.8352095e-05 0.00022795916 -20.733926 0 766004 -20.733926 -20.733926 -5.7979521e-06 -0.0001493415 -2.3375022e-05 0.00015532266 -20.733926 0 Loop time of 1.25318 on 1 procs for 691 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7335372328 -20.7339257167 -20.7339257167 Force two-norm initial, final = 0.126852 2.87774e-07 Force max component initial, final = 0.104781 1.97559e-07 Final line search alpha, max atom move = 1 1.97559e-07 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0463 | 1.0463 | 1.0463 | 0.0 | 83.49 Neigh | 0.040442 | 0.040442 | 0.040442 | 0.0 | 3.23 Comm | 0.041717 | 0.041717 | 0.041717 | 0.0 | 3.33 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.08 Other | | 0.1236 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54339 ave 54339 max 54339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54339 Ave neighs/atom = 468.44 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 : 766004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766004 -20.726459 -20.726459 30.111694 -24.590807 34.493666 80.432223 -20.726459 0 766100 -20.726825 -20.726825 0.10689221 0.080552858 0.10779119 0.13233256 -20.726825 0 766200 -20.726826 -20.726826 0.28571766 0.42949333 0.46821049 -0.040550833 -20.726826 0 766300 -20.726826 -20.726826 0.051114543 -0.014998472 0.062039836 0.10630227 -20.726826 0 766400 -20.726826 -20.726826 9.4600354e-05 0.00070238707 0.0011695431 -0.0015881291 -20.726826 0 766500 -20.726826 -20.726826 0.0024381456 0.002277309 0.0029104273 0.0021267004 -20.726826 0 766600 -20.726826 -20.726826 8.3936935e-07 -4.6589542e-05 -9.8993156e-06 5.9006965e-05 -20.726826 0 766658 -20.726826 -20.726826 -8.3887265e-05 -6.4311812e-05 -9.0112725e-05 -9.7237258e-05 -20.726826 0 Loop time of 1.57244 on 1 procs for 654 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7264591339 -20.7268259926 -20.7268259926 Force two-norm initial, final = 0.119341 1.88369e-07 Force max component initial, final = 0.102334 1.23709e-07 Final line search alpha, max atom move = 1 1.23709e-07 Iterations, force evaluations = 654 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3167 | 1.3167 | 1.3167 | 0.0 | 83.73 Neigh | 0.021058 | 0.021058 | 0.021058 | 0.0 | 1.34 Comm | 0.053463 | 0.053463 | 0.053463 | 0.0 | 3.40 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.05 Other | | 0.1803 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54342 ave 54342 max 54342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54342 Ave neighs/atom = 468.466 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 : 766658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766658 -20.720442 -20.720442 26.06434 -18.578091 27.184175 69.586936 -20.720442 0 766700 -20.720703 -20.720703 -2.0143505 1.5051706 -0.76926949 -6.7789527 -20.720703 0 766800 -20.720713 -20.720713 1.295444 0.96401384 2.6218527 0.3004654 -20.720713 0 766900 -20.720715 -20.720715 -0.31983476 -1.0873265 0.36831649 -0.24049429 -20.720715 0 767000 -20.720715 -20.720715 -0.15177442 -0.54594586 0.27027977 -0.17965717 -20.720715 0 767100 -20.720715 -20.720715 -0.0016912061 -0.0050234281 -0.00042795833 0.00037776824 -20.720715 0 767200 -20.720715 -20.720715 -0.0024259275 0.00534902 -0.010670988 -0.0019558146 -20.720715 0 767300 -20.720715 -20.720715 -0.00036544613 -0.00035998337 0.00024302865 -0.00097938368 -20.720715 0 767370 -20.720715 -20.720715 1.0598287e-05 2.2620027e-05 2.115933e-05 -1.1984496e-05 -20.720715 0 Loop time of 1.56117 on 1 procs for 712 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7204420301 -20.7207154458 -20.7207154458 Force two-norm initial, final = 0.101178 4.96074e-08 Force max component initial, final = 0.088556 2.87945e-08 Final line search alpha, max atom move = 1 2.87945e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3123 | 1.3123 | 1.3123 | 0.0 | 84.06 Neigh | 0.019713 | 0.019713 | 0.019713 | 0.0 | 1.26 Comm | 0.037839 | 0.037839 | 0.037839 | 0.0 | 2.42 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.05 Other | | 0.1903 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54349 ave 54349 max 54349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54349 Ave neighs/atom = 468.526 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 : 767370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767370 -20.715892 -20.715892 19.471414 -13.263966 19.293846 52.384361 -20.715892 0 767400 -20.716032 -20.716032 1.132263 -0.38512603 0.14355989 3.6383552 -20.716032 0 767500 -20.716051 -20.716051 -0.10818118 -0.10483185 -0.11992987 -0.09978181 -20.716051 0 767600 -20.716051 -20.716051 -0.10401245 -0.31165231 -0.32438036 0.32399532 -20.716051 0 767700 -20.716051 -20.716051 -0.022558264 0.003693561 -0.030234748 -0.041133604 -20.716051 0 767800 -20.716051 -20.716051 0.00073588005 0.0010045081 0.00045552716 0.00074760493 -20.716051 0 767849 -20.716051 -20.716051 -0.0017693692 -0.0033826825 -0.0013360508 -0.0005893742 -20.716051 0 Loop time of 1.43368 on 1 procs for 479 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7158918199 -20.7160509309 -20.7160509309 Force two-norm initial, final = 0.0755187 4.69955e-06 Force max component initial, final = 0.0666779 4.30659e-06 Final line search alpha, max atom move = 1 4.30659e-06 Iterations, force evaluations = 479 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2746 | 1.2746 | 1.2746 | 0.0 | 88.91 Neigh | 0.010839 | 0.010839 | 0.010839 | 0.0 | 0.76 Comm | 0.028825 | 0.028825 | 0.028825 | 0.0 | 2.01 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.04 Other | | 0.1186 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54343 ave 54343 max 54343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54343 Ave neighs/atom = 468.474 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 : 767849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767849 -20.713019 -20.713019 12.576112 -8.2262506 12.305996 33.64859 -20.713019 0 767900 -20.713083 -20.713083 0.32427071 0.36348537 0.29186335 0.31746341 -20.713083 0 768000 -20.713086 -20.713086 -0.0058796212 0.051194778 -0.04989826 -0.018935381 -20.713086 0 768100 -20.713086 -20.713086 0.0036196145 0.0019855529 0.0058652506 0.00300804 -20.713086 0 768200 -20.713086 -20.713086 9.006977e-05 -0.00013048269 0.00018268895 0.00021800305 -20.713086 0 768300 -20.713086 -20.713086 0.00020783478 0.00023080846 0.00014820423 0.00024449165 -20.713086 0 768333 -20.713086 -20.713086 4.8843852e-06 -6.3202894e-08 6.1503567e-07 1.4101323e-05 -20.713086 0 Loop time of 1.03264 on 1 procs for 484 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7130193168 -20.7130858172 -20.7130858172 Force two-norm initial, final = 0.0483856 2.35747e-08 Force max component initial, final = 0.0428367 1.79516e-08 Final line search alpha, max atom move = 1 1.79516e-08 Iterations, force evaluations = 484 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85599 | 0.85599 | 0.85599 | 0.0 | 82.89 Neigh | 0.010135 | 0.010135 | 0.010135 | 0.0 | 0.98 Comm | 0.046043 | 0.046043 | 0.046043 | 0.0 | 4.46 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.06 Other | | 0.1197 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54331 ave 54331 max 54331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54331 Ave neighs/atom = 468.371 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 : 768333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768333 -20.711917 -20.711917 5.1589792 -2.9632121 5.0419434 13.398206 -20.711917 0 768400 -20.711929 -20.711929 0.072094724 -0.19168965 0.94050214 -0.53252832 -20.711929 0 768500 -20.711929 -20.711929 -0.00037637942 -0.06143855 0.031460381 0.02884903 -20.711929 0 768600 -20.711929 -20.711929 -0.002386737 -0.0014947968 -0.005945319 0.0002799047 -20.711929 0 768674 -20.711929 -20.711929 -1.5757067e-05 9.3212063e-05 -0.0015316248 0.0013911415 -20.711929 0 Loop time of 0.99541 on 1 procs for 341 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7119168039 -20.7119290802 -20.7119290802 Force two-norm initial, final = 0.0193314 2.67897e-06 Force max component initial, final = 0.0170585 1.95012e-06 Final line search alpha, max atom move = 1 1.95012e-06 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80611 | 0.80611 | 0.80611 | 0.0 | 80.98 Neigh | 0.017293 | 0.017293 | 0.017293 | 0.0 | 1.74 Comm | 0.045541 | 0.045541 | 0.045541 | 0.0 | 4.58 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.01 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.06 Other | | 0.1258 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54304 ave 54304 max 54304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54304 Ave neighs/atom = 468.138 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 : 768674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768674 -20.712611 -20.712611 -2.9952074 1.2299263 -2.6348015 -7.580747 -20.712611 0 768700 -20.712616 -20.712616 -1.8458809 -1.338243 -1.0736018 -3.1257979 -20.712616 0 768800 -20.712616 -20.712616 -0.18396151 -0.41035011 -0.015945289 -0.12558914 -20.712616 0 768900 -20.712617 -20.712617 -0.013679267 -0.044361324 0.031800837 -0.028477314 -20.712617 0 769000 -20.712617 -20.712617 0.011242897 -0.0025581775 0.046846565 -0.010559696 -20.712617 0 769023 -20.712617 -20.712617 8.3222769e-06 -0.00157337 0.0019947012 -0.00039636433 -20.712617 0 Loop time of 0.544919 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 = -20.7126113729 -20.7126165141 -20.7126165141 Force two-norm initial, final = 0.0108513 4.36158e-06 Force max component initial, final = 0.00965217 2.53969e-06 Final line search alpha, max atom move = 1 2.53969e-06 Iterations, force evaluations = 349 697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46346 | 0.46346 | 0.46346 | 0.0 | 85.05 Neigh | 0.0018001 | 0.0018001 | 0.0018001 | 0.0 | 0.33 Comm | 0.01988 | 0.01988 | 0.01988 | 0.0 | 3.65 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.08 Other | | 0.05922 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54283 ave 54283 max 54283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54283 Ave neighs/atom = 467.957 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 : 769023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769023 -20.715079 -20.715079 -9.9476605 6.3542258 -9.3789356 -26.818272 -20.715079 0 769100 -20.715122 -20.715122 0.82576337 -0.040951016 0.55116089 1.9670802 -20.715122 0 769200 -20.715123 -20.715123 -0.07906785 -0.20163641 -0.11715563 0.081588485 -20.715123 0 769300 -20.715124 -20.715124 -0.090163336 0.065478988 -0.33461602 -0.0013529778 -20.715124 0 769400 -20.715124 -20.715124 -0.018613521 0.033340876 -0.040290731 -0.048890706 -20.715124 0 769500 -20.715124 -20.715124 -0.011365774 -0.010219412 -0.011645382 -0.012232527 -20.715124 0 769600 -20.715124 -20.715124 -0.0054092125 -0.005122965 -0.0085669971 -0.0025376756 -20.715124 0 769700 -20.715124 -20.715124 1.6841008e-05 -0.0010643013 0.00076369965 0.00035112465 -20.715124 0 769800 -20.715124 -20.715124 2.7869574e-05 2.349663e-05 4.2155402e-05 1.7956691e-05 -20.715124 0 769900 -20.715124 -20.715124 -7.3303447e-08 6.2613817e-07 -1.5761248e-06 7.3007631e-07 -20.715124 0 770000 -20.715124 -20.715124 9.0802798e-10 9.2127804e-10 8.5547764e-10 9.4732828e-10 -20.715124 0 770049 -20.715124 -20.715124 -7.9483045e-11 5.5794708e-11 4.5729307e-10 -7.5153692e-10 -20.715124 0 Loop time of 1.87684 on 1 procs for 1026 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7150787224 -20.7151235461 -20.7151235461 Force two-norm initial, final = 0.0383454 1.56713e-12 Force max component initial, final = 0.0341454 9.5688e-13 Final line search alpha, max atom move = 1 9.5688e-13 Iterations, force evaluations = 1026 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5525 | 1.5525 | 1.5525 | 0.0 | 82.72 Neigh | 0.015144 | 0.015144 | 0.015144 | 0.0 | 0.81 Comm | 0.086138 | 0.086138 | 0.086138 | 0.0 | 4.59 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.02 Modify | 0.0012743 | 0.0012743 | 0.0012743 | 0.0 | 0.07 Other | | 0.2215 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54291 ave 54291 max 54291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54291 Ave neighs/atom = 468.026 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 : 770049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770049 -20.71925 -20.71925 -16.613854 11.534812 -16.2262 -45.150173 -20.71925 0 770100 -20.719371 -20.719371 0.51797132 0.72564553 0.68786204 0.14040638 -20.719371 0 770200 -20.719375 -20.719375 -0.02241066 0.0060993681 -0.028330477 -0.04500087 -20.719375 0 770300 -20.719375 -20.719375 0.010524078 0.0069940329 0.0097020599 0.01487614 -20.719375 0 770400 -20.719375 -20.719375 -0.00082774908 -0.00053780448 -0.00031366283 -0.0016317799 -20.719375 0 770500 -20.719375 -20.719375 2.9558956e-05 -0.00018505917 3.761737e-05 0.00023611867 -20.719375 0 770600 -20.719375 -20.719375 -9.3526245e-06 -6.9272519e-05 -0.00028121412 0.00032242876 -20.719375 0 770700 -20.719375 -20.719375 8.5307168e-06 7.2733889e-05 -9.2964493e-05 4.5822755e-05 -20.719375 0 770793 -20.719375 -20.719375 -0.00032854113 -9.7434487e-05 -0.00021354777 -0.00067464112 -20.719375 0 Loop time of 1.37391 on 1 procs for 744 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7192497233 -20.7193745918 -20.7193745918 Force two-norm initial, final = 0.0648908 9.10574e-07 Force max component initial, final = 0.057481 8.5891e-07 Final line search alpha, max atom move = 1 8.5891e-07 Iterations, force evaluations = 744 1485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.167 | 1.167 | 1.167 | 0.0 | 84.94 Neigh | 0.022204 | 0.022204 | 0.022204 | 0.0 | 1.62 Comm | 0.040033 | 0.040033 | 0.040033 | 0.0 | 2.91 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.06 Other | | 0.1436 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54279 ave 54279 max 54279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54279 Ave neighs/atom = 467.922 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 : 770793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770793 -20.724934 -20.724934 -22.287486 16.06753 -22.740723 -60.189264 -20.724934 0 770800 -20.725089 -20.725089 -2.013989 -4.6181248 -4.7496814 3.3258393 -20.725089 0 770900 -20.72516 -20.72516 -0.19832043 -0.18384252 -0.19059404 -0.22052472 -20.72516 0 771000 -20.725161 -20.725161 -0.067484227 0.16469082 -0.47621674 0.10907324 -20.725161 0 771100 -20.725161 -20.725161 -0.0083087146 0.0064806268 0.026560352 -0.057967123 -20.725161 0 771200 -20.725161 -20.725161 -0.12153954 -0.11339768 -0.14616499 -0.10505595 -20.725161 0 771300 -20.725161 -20.725161 -0.00043537609 -0.00027693456 -0.00023100327 -0.00079819043 -20.725161 0 771400 -20.725161 -20.725161 -0.0005967996 -0.00046775264 -0.00034370416 -0.000978942 -20.725161 0 771499 -20.725161 -20.725161 -1.0215674e-06 4.1011669e-06 2.4824399e-06 -9.6483091e-06 -20.725161 0 Loop time of 1.16017 on 1 procs for 706 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7249343284 -20.7251614069 -20.7251614069 Force two-norm initial, final = 0.0871984 9.48979e-08 Force max component initial, final = 0.0766163 2.21968e-08 Final line search alpha, max atom move = 0.5 1.10984e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0016 | 1.0016 | 1.0016 | 0.0 | 86.33 Neigh | 0.016109 | 0.016109 | 0.016109 | 0.0 | 1.39 Comm | 0.036904 | 0.036904 | 0.036904 | 0.0 | 3.18 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.07 Other | | 0.1045 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54262 ave 54262 max 54262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54262 Ave neighs/atom = 467.776 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 : 771499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771499 -20.731778 -20.731778 -26.53678 20.949994 -29.023686 -71.536649 -20.731778 0 771500 -20.731795 -20.731795 12.953045 26.196875 8.4012155 4.2610461 -20.731795 0 771600 -20.732092 -20.732092 0.49249366 1.4148481 0.7415315 -0.6788986 -20.732092 0 771700 -20.732101 -20.732101 1.2160592 -0.2260936 1.9301851 1.9440863 -20.732101 0 771800 -20.732102 -20.732102 0.018564218 0.02830403 0.021820865 0.0055677589 -20.732102 0 771900 -20.732102 -20.732102 -0.00022212736 -0.00090500086 -0.00030893692 0.00054755569 -20.732102 0 772000 -20.732102 -20.732102 0.0004529339 0.00063282605 0.00018941845 0.0005365572 -20.732102 0 772100 -20.732102 -20.732102 -1.7419434e-05 1.8355227e-05 -1.5279393e-05 -5.5334136e-05 -20.732102 0 772132 -20.732102 -20.732102 -2.0755661e-05 -4.6705729e-05 -1.3279073e-05 -2.2821809e-06 -20.732102 0 Loop time of 1.01376 on 1 procs for 633 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7317775876 -20.7321021729 -20.7321021729 Force two-norm initial, final = 0.105057 6.75237e-08 Force max component initial, final = 0.0910432 5.94211e-08 Final line search alpha, max atom move = 1 5.94211e-08 Iterations, force evaluations = 633 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86768 | 0.86768 | 0.86768 | 0.0 | 85.59 Neigh | 0.01976 | 0.01976 | 0.01976 | 0.0 | 1.95 Comm | 0.033174 | 0.033174 | 0.033174 | 0.0 | 3.27 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.07 Other | | 0.0923 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54287 ave 54287 max 54287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54287 Ave neighs/atom = 467.991 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 : 772132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772132 -20.739137 -20.739137 -27.767122 26.408796 -34.930482 -74.77968 -20.739137 0 772200 -20.739499 -20.739499 -0.14242679 0.89422468 -1.9817713 0.66026625 -20.739499 0 772300 -20.739502 -20.739502 -0.11967082 -0.045346331 -0.53375491 0.22008879 -20.739502 0 772400 -20.739502 -20.739502 0.14786418 0.052688843 0.22981569 0.16108799 -20.739502 0 772500 -20.739502 -20.739502 0.023630934 0.025893437 0.036983804 0.0080155621 -20.739502 0 772600 -20.739502 -20.739502 0.025972894 -0.019793641 0.0176566 0.080055724 -20.739502 0 772700 -20.739502 -20.739502 0.039871933 0.030792415 0.023506625 0.065316759 -20.739502 0 772800 -20.739502 -20.739502 0.0095668709 0.011349312 0.0082859916 0.0090653091 -20.739502 0 772900 -20.739502 -20.739502 -0.0029510322 -0.0050035983 -0.00043478831 -0.0034147101 -20.739502 0 773000 -20.739502 -20.739502 -0.0016835145 -0.0019702376 -0.0013400668 -0.0017402392 -20.739502 0 773100 -20.739502 -20.739502 -0.0012658819 -0.0010387295 -0.0014992977 -0.0012596185 -20.739502 0 773200 -20.739502 -20.739502 2.7828488e-06 -0.0002565362 0.00016514467 9.974007e-05 -20.739502 0 773269 -20.739502 -20.739502 0.00015247096 0.00035556894 -1.301016e-05 0.00011485412 -20.739502 0 Loop time of 1.90463 on 1 procs for 1137 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7391366399 -20.7395022026 -20.7395022026 Force two-norm initial, final = 0.113644 5.05397e-07 Force max component initial, final = 0.0951488 4.52242e-07 Final line search alpha, max atom move = 1 4.52242e-07 Iterations, force evaluations = 1137 2271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6258 | 1.6258 | 1.6258 | 0.0 | 85.36 Neigh | 0.017219 | 0.017219 | 0.017219 | 0.0 | 0.90 Comm | 0.061341 | 0.061341 | 0.061341 | 0.0 | 3.22 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.02 Modify | 0.0014105 | 0.0014105 | 0.0014105 | 0.0 | 0.07 Other | | 0.1985 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54341 ave 54341 max 54341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54341 Ave neighs/atom = 468.457 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 : 773269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773269 -20.745926 -20.745926 -25.438207 31.880098 -39.796183 -68.398535 -20.745926 0 773300 -20.746202 -20.746202 1.1059954 -5.1633275 4.7672619 3.7140519 -20.746202 0 773400 -20.746234 -20.746234 0.26348748 -0.20284493 0.49353252 0.49977486 -20.746234 0 773500 -20.746235 -20.746235 -0.22212222 -0.094690906 -0.36857441 -0.20310135 -20.746235 0 773600 -20.746235 -20.746235 -0.031184443 -0.01065357 -0.038596975 -0.044302785 -20.746235 0 773700 -20.746235 -20.746235 -0.049605544 -0.044032869 -0.083091906 -0.021691856 -20.746235 0 773800 -20.746235 -20.746235 0.0039412485 0.017911651 0.01090956 -0.016997466 -20.746235 0 773900 -20.746235 -20.746235 0.0030600266 -0.0025046955 0.00046985358 0.011214922 -20.746235 0 773979 -20.746235 -20.746235 0.0008187707 0.002038178 0.0014242733 -0.0010061393 -20.746235 0 Loop time of 1.29643 on 1 procs for 710 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7459257204 -20.7462348465 -20.7462348465 Force two-norm initial, final = 0.111408 4.96373e-06 Force max component initial, final = 0.087009 2.59165e-06 Final line search alpha, max atom move = 1 2.59165e-06 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.087 | 1.087 | 1.087 | 0.0 | 83.84 Neigh | 0.01458 | 0.01458 | 0.01458 | 0.0 | 1.12 Comm | 0.050891 | 0.050891 | 0.050891 | 0.0 | 3.93 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.06 Other | | 0.143 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54341 ave 54341 max 54341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54341 Ave neighs/atom = 468.457 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 : 773979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773979 -20.750536 -20.750536 -16.632493 37.874075 -42.559369 -45.212186 -20.750536 0 774000 -20.750672 -20.750672 4.3360382 7.8345187 15.319669 -10.146073 -20.750672 0 774100 -20.750685 -20.750685 0.16407173 0.08879172 0.28473662 0.11868686 -20.750685 0 774200 -20.750686 -20.750686 0.10676863 0.067062703 0.13801702 0.11522617 -20.750686 0 774300 -20.750686 -20.750686 0.0041049926 0.0044598465 0.0031962821 0.0046588492 -20.750686 0 774340 -20.750686 -20.750686 6.6251508e-05 4.6585808e-05 5.5076215e-05 9.7092501e-05 -20.750686 0 Loop time of 0.705004 on 1 procs for 361 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7505360307 -20.750685596 -20.750685596 Force two-norm initial, final = 0.094086 4.63906e-07 Force max component initial, final = 0.0575019 1.2349e-07 Final line search alpha, max atom move = 0.5 6.1745e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59712 | 0.59712 | 0.59712 | 0.0 | 84.70 Neigh | 0.01183 | 0.01183 | 0.01183 | 0.0 | 1.68 Comm | 0.032072 | 0.032072 | 0.032072 | 0.0 | 4.55 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.07 Other | | 0.06338 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54361 ave 54361 max 54361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54361 Ave neighs/atom = 468.629 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 : 774340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774340 -20.751 -20.751 -1.0776534 42.652302 -42.191636 -3.6936262 -20.751 0 774400 -20.751027 -20.751027 0.18216611 0.280443 1.2830897 -1.0170344 -20.751027 0 774500 -20.751027 -20.751027 0.026301512 0.24956106 0.044928489 -0.21558501 -20.751027 0 774600 -20.751027 -20.751027 0.18252373 0.28756153 0.090871132 0.16913855 -20.751027 0 774700 -20.751027 -20.751027 0.1554277 0.2420256 0.095589132 0.12866837 -20.751027 0 774800 -20.751027 -20.751027 0.022095251 0.026630181 0.025065144 0.014590427 -20.751027 0 774900 -20.751028 -20.751028 0.00013933431 -3.7326258e-05 -0.00028672695 0.00074205613 -20.751028 0 775000 -20.751028 -20.751028 -8.9038419e-07 -3.2670727e-06 -4.8630317e-07 1.0822233e-06 -20.751028 0 775100 -20.751028 -20.751028 -1.391668e-07 -1.2006514e-07 -1.522327e-07 -1.4520256e-07 -20.751028 0 775174 -20.751028 -20.751028 -1.8624808e-08 -7.7364121e-08 2.377513e-08 -2.2854325e-09 -20.751028 0 Loop time of 1.67767 on 1 procs for 834 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7509997799 -20.7510275001 -20.7510275001 Force two-norm initial, final = 0.0766414 1.11827e-10 Force max component initial, final = 0.054239 9.83545e-11 Final line search alpha, max atom move = 1 9.83545e-11 Iterations, force evaluations = 834 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4396 | 1.4396 | 1.4396 | 0.0 | 85.81 Neigh | 0.002079 | 0.002079 | 0.002079 | 0.0 | 0.12 Comm | 0.049186 | 0.049186 | 0.049186 | 0.0 | 2.93 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 0.07 Other | | 0.1854 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54361 ave 54361 max 54361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54361 Ave neighs/atom = 468.629 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775174 -20.745736 -20.745736 20.573455 44.727923 -37.899857 54.892299 -20.745736 0 775200 -20.745925 -20.745925 3.345332 -2.3428954 6.1544314 6.22446 -20.745925 0 775300 -20.745945 -20.745945 0.087370191 0.97088759 0.11664266 -0.82541968 -20.745945 0 775400 -20.745945 -20.745945 -0.0039460006 0.064725535 0.009424449 -0.085987985 -20.745945 0 775500 -20.745945 -20.745945 -3.8563064e-07 -1.2228158e-05 5.8286532e-05 -4.7215266e-05 -20.745945 0 775600 -20.745945 -20.745945 -9.2447707e-06 -6.4631827e-06 -1.9821568e-05 -1.4495613e-06 -20.745945 0 775688 -20.745945 -20.745945 -2.7488441e-09 6.0972026e-09 -8.045101e-09 -6.2986338e-09 -20.745945 0 Loop time of 0.911224 on 1 procs for 514 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7457357604 -20.745945138 -20.745945138 Force two-norm initial, final = 0.104406 1.8132e-11 Force max component initial, final = 0.0698035 1.02345e-11 Final line search alpha, max atom move = 1 1.02345e-11 Iterations, force evaluations = 514 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77499 | 0.77499 | 0.77499 | 0.0 | 85.05 Neigh | 0.015727 | 0.015727 | 0.015727 | 0.0 | 1.73 Comm | 0.030611 | 0.030611 | 0.030611 | 0.0 | 3.36 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.07 Other | | 0.08908 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54540 ave 54540 max 54540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54540 Ave neighs/atom = 470.172 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 : 775688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775688 -20.734579 -20.734579 44.124121 42.018953 -30.314785 120.66819 -20.734579 0 775700 -20.73525 -20.73525 -2.2516733 -2.7271939 -8.2961683 4.2683423 -20.73525 0 775800 -20.735412 -20.735412 -0.33308478 -0.41578486 -0.28954246 -0.29392702 -20.735412 0 775900 -20.735413 -20.735413 0.036401567 0.07640675 -0.0046020487 0.0374 -20.735413 0 776000 -20.735413 -20.735413 -0.052003285 0.041001803 -0.036576882 -0.16043478 -20.735413 0 776100 -20.735413 -20.735413 -0.038830344 0.018975631 -0.054668984 -0.080797679 -20.735413 0 776177 -20.735413 -20.735413 0.0019311356 0.0013532566 0.0032301326 0.0012100177 -20.735413 0 Loop time of 1.16994 on 1 procs for 489 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7345790343 -20.7354134865 -20.7354134865 Force two-norm initial, final = 0.173049 4.80761e-06 Force max component initial, final = 0.15347 4.11027e-06 Final line search alpha, max atom move = 1 4.11027e-06 Iterations, force evaluations = 489 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98039 | 0.98039 | 0.98039 | 0.0 | 83.80 Neigh | 0.029555 | 0.029555 | 0.029555 | 0.0 | 2.53 Comm | 0.039499 | 0.039499 | 0.039499 | 0.0 | 3.38 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.06 Other | | 0.1197 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54504 ave 54504 max 54504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54504 Ave neighs/atom = 469.862 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 : 776177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776177 -20.719114 -20.719114 63.734443 34.757049 -21.638595 178.08487 -20.719114 0 776200 -20.720615 -20.720615 -23.498534 -50.512284 -11.632228 -8.3510911 -20.720615 0 776300 -20.720774 -20.720774 -1.0510574 -2.6170974 -1.9944082 1.4583335 -20.720774 0 776400 -20.720775 -20.720775 0.07482696 0.080954261 0.2032912 -0.059764576 -20.720775 0 776500 -20.720775 -20.720775 0.0074789951 0.0084564323 -0.016912613 0.030893166 -20.720775 0 776600 -20.720775 -20.720775 -0.0016092769 -0.0018137222 -0.0018839783 -0.0011301302 -20.720775 0 776700 -20.720775 -20.720775 0.00063161566 -0.0015418379 8.6372071e-05 0.0033503128 -20.720775 0 776800 -20.720775 -20.720775 0.00018311957 0.00022105073 0.00036783091 -3.9522913e-05 -20.720775 0 776900 -20.720775 -20.720775 -6.2201275e-05 -5.225498e-05 -4.9182822e-05 -8.5166021e-05 -20.720775 0 777000 -20.720775 -20.720775 -3.2406406e-07 -4.6845662e-07 -5.1104843e-07 7.312877e-09 -20.720775 0 777100 -20.720775 -20.720775 -1.0232103e-07 -5.0015853e-07 -4.8073086e-07 6.7392631e-07 -20.720775 0 777200 -20.720775 -20.720775 -2.3184362e-08 -2.5854725e-08 1.2476682e-08 -5.6175043e-08 -20.720775 0 777218 -20.720775 -20.720775 1.1134861e-09 7.3078884e-09 3.0573111e-09 -7.0247413e-09 -20.720775 0 Loop time of 2.15061 on 1 procs for 1041 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7191141875 -20.720775393 -20.720775393 Force two-norm initial, final = 0.241465 1.35197e-11 Force max component initial, final = 0.226569 9.30214e-12 Final line search alpha, max atom move = 1 9.30214e-12 Iterations, force evaluations = 1041 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8026 | 1.8026 | 1.8026 | 0.0 | 83.82 Neigh | 0.073321 | 0.073321 | 0.073321 | 0.0 | 3.41 Comm | 0.057964 | 0.057964 | 0.057964 | 0.0 | 2.70 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.0013292 | 0.0013292 | 0.0013292 | 0.0 | 0.06 Other | | 0.2151 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54488 ave 54488 max 54488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54488 Ave neighs/atom = 469.724 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 : 777218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777218 -20.701719 -20.701719 74.176526 24.230414 -14.014201 212.31337 -20.701719 0 777300 -20.703965 -20.703965 -2.5300579 -3.6737216 -2.494068 -1.4223842 -20.703965 0 777400 -20.703989 -20.703989 0.13019832 0.63288967 0.054606085 -0.29690079 -20.703989 0 777500 -20.703989 -20.703989 0.067541409 -0.021547299 -0.020048418 0.24421994 -20.703989 0 777600 -20.703989 -20.703989 0.0017938346 -0.0077856221 -0.0019773976 0.015144524 -20.703989 0 777700 -20.703989 -20.703989 -0.0061490437 0.00056332819 -0.008936534 -0.010073925 -20.703989 0 777800 -20.703989 -20.703989 0.00021954058 -0.00082612409 0.0047260356 -0.0032412898 -20.703989 0 777900 -20.703989 -20.703989 0.0010827899 -0.00015287578 0.0010814292 0.0023198162 -20.703989 0 778000 -20.703989 -20.703989 0.0029567541 0.0053327947 0.0025973107 0.00094015701 -20.703989 0 778003 -20.703989 -20.703989 0.00080573323 0.00077536601 0.0010071402 0.00063469349 -20.703989 0 Loop time of 1.39567 on 1 procs for 785 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7017191452 -20.7039892983 -20.7039892983 Force two-norm initial, final = 0.2833 1.97763e-06 Force max component initial, final = 0.270245 1.28271e-06 Final line search alpha, max atom move = 1 1.28271e-06 Iterations, force evaluations = 785 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1776 | 1.1776 | 1.1776 | 0.0 | 84.37 Neigh | 0.042163 | 0.042163 | 0.042163 | 0.0 | 3.02 Comm | 0.042834 | 0.042834 | 0.042834 | 0.0 | 3.07 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.06 Other | | 0.132 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54489 ave 54489 max 54489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54489 Ave neighs/atom = 469.733 Neighbor list builds = 43 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 : 778003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778003 -20.684336 -20.684336 77.039808 13.619543 -8.1840132 225.68389 -20.684336 0 778100 -20.686787 -20.686787 -2.6272295 15.507675 -0.20077144 -23.188593 -20.686787 0 778200 -20.68681 -20.68681 0.077366672 0.22735555 -0.0049180521 0.0096625207 -20.68681 0 778300 -20.686811 -20.686811 0.03366588 0.056850761 0.011263577 0.032883302 -20.686811 0 778400 -20.686811 -20.686811 -0.0011237502 -0.0016714658 -0.00095314624 -0.00074663854 -20.686811 0 778500 -20.686811 -20.686811 4.5113216e-07 -0.00018811214 9.3598695e-05 9.5866839e-05 -20.686811 0 778580 -20.686811 -20.686811 -1.3148479e-06 -4.47341e-07 -3.9823924e-06 4.8518981e-07 -20.686811 0 Loop time of 1.4769 on 1 procs for 577 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6843361704 -20.6868106222 -20.6868106222 Force two-norm initial, final = 0.299258 1.06016e-08 Force max component initial, final = 0.287429 5.0749e-09 Final line search alpha, max atom move = 1 5.0749e-09 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1537 | 1.1537 | 1.1537 | 0.0 | 78.12 Neigh | 0.14945 | 0.14945 | 0.14945 | 0.0 | 10.12 Comm | 0.038189 | 0.038189 | 0.038189 | 0.0 | 2.59 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.05 Other | | 0.1346 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54461 ave 54461 max 54461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54461 Ave neighs/atom = 469.491 Neighbor list builds = 47 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 : 778580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778580 -20.668085 -20.668085 74.645517 5.5550263 -4.1836774 222.5652 -20.668085 0 778600 -20.670155 -20.670155 -23.690409 -42.957337 -14.196175 -13.917716 -20.670155 0 778700 -20.670428 -20.670428 1.5463594 1.3686711 1.2068848 2.0635223 -20.670428 0 778800 -20.670435 -20.670435 -0.00046226954 -0.16616764 0.058482552 0.10629828 -20.670435 0 778900 -20.670435 -20.670435 -0.01479393 -0.016851953 -0.00064593653 -0.0268839 -20.670435 0 779000 -20.670435 -20.670435 -0.0041690138 0.10893459 0.037144752 -0.15858639 -20.670435 0 779069 -20.670435 -20.670435 -1.4807339e-05 0.00064393528 -0.0018081542 0.0011197969 -20.670435 0 Loop time of 1.08769 on 1 procs for 489 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6680845489 -20.6704354064 -20.6704354064 Force two-norm initial, final = 0.294361 2.89586e-06 Force max component initial, final = 0.283632 2.30558e-06 Final line search alpha, max atom move = 1 2.30558e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84483 | 0.84483 | 0.84483 | 0.0 | 77.67 Neigh | 0.069182 | 0.069182 | 0.069182 | 0.0 | 6.36 Comm | 0.065718 | 0.065718 | 0.065718 | 0.0 | 6.04 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.06 Other | | 0.1072 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54447 ave 54447 max 54447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54447 Ave neighs/atom = 469.371 Neighbor list builds = 45 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779069 -20.653502 -20.653502 68.037306 -1.3319647 -1.804296 207.24818 -20.653502 0 779100 -20.65538 -20.65538 -48.488485 -55.764515 -69.415967 -20.284973 -20.65538 0 779200 -20.655526 -20.655526 0.21680766 -0.11223826 0.56160877 0.20105247 -20.655526 0 779300 -20.655527 -20.655527 0.047030795 -0.035286929 0.072600735 0.10377858 -20.655527 0 779400 -20.655527 -20.655527 -0.0033489079 0.013700397 -0.0058263835 -0.017920737 -20.655527 0 779500 -20.655527 -20.655527 0.0024462064 0.0027515587 0.0032096243 0.0013774364 -20.655527 0 779535 -20.655527 -20.655527 4.2706102e-05 0.00013727951 0.00013387032 -0.00014303153 -20.655527 0 Loop time of 1.20575 on 1 procs for 466 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6535018605 -20.6555268433 -20.6555268433 Force two-norm initial, final = 0.273887 4.88092e-07 Force max component initial, final = 0.264278 1.82384e-07 Final line search alpha, max atom move = 1 1.82384e-07 Iterations, force evaluations = 466 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92132 | 0.92132 | 0.92132 | 0.0 | 76.41 Neigh | 0.10779 | 0.10779 | 0.10779 | 0.0 | 8.94 Comm | 0.061686 | 0.061686 | 0.061686 | 0.0 | 5.12 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.06 Other | | 0.1141 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54371 ave 54371 max 54371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54371 Ave neighs/atom = 468.716 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 : 779535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779535 -20.640757 -20.640757 60.354751 -5.0124813 -0.48628253 186.56302 -20.640757 0 779600 -20.642361 -20.642361 -1.9634336 3.6558126 -10.395303 0.84918976 -20.642361 0 779700 -20.642391 -20.642391 -0.72496787 -1.1253939 -0.76794096 -0.28156879 -20.642391 0 779800 -20.642392 -20.642392 -0.47562253 -0.55178085 -0.45532435 -0.41976238 -20.642392 0 779900 -20.642392 -20.642392 -0.0013837658 -0.01412286 -0.024606772 0.034578335 -20.642392 0 780000 -20.642392 -20.642392 0.013598156 0.037700268 0.017802955 -0.014708754 -20.642392 0 780100 -20.642392 -20.642392 -0.016391482 -0.020779176 -0.025696068 -0.0026992034 -20.642392 0 780200 -20.642392 -20.642392 0.020631122 0.021417072 0.028112186 0.012364109 -20.642392 0 780300 -20.642392 -20.642392 -0.00050013774 -0.0040612855 0.0034671583 -0.00090628598 -20.642392 0 780374 -20.642392 -20.642392 0.0019654909 -0.002283803 0.0060358528 0.0021444228 -20.642392 0 Loop time of 1.77976 on 1 procs for 839 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6407571055 -20.64239184 -20.64239184 Force two-norm initial, final = 0.246491 8.85057e-06 Force max component initial, final = 0.238043 7.70516e-06 Final line search alpha, max atom move = 1 7.70516e-06 Iterations, force evaluations = 839 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3688 | 1.3688 | 1.3688 | 0.0 | 76.91 Neigh | 0.085154 | 0.085154 | 0.085154 | 0.0 | 4.78 Comm | 0.06959 | 0.06959 | 0.06959 | 0.0 | 3.91 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0012965 | 0.0012965 | 0.0012965 | 0.0 | 0.07 Other | | 0.2547 | | | 14.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54351 ave 54351 max 54351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54351 Ave neighs/atom = 468.543 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 : 780374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780374 -20.64135 -20.64135 4.3232645 0.96369511 -1.5583938 13.564492 -20.64135 0 780400 -20.641359 -20.641359 0.43936254 -0.10422485 0.48608436 0.9362281 -20.641359 0 780500 -20.64136 -20.64136 -0.025269778 -0.012142498 -0.0033388588 -0.060327979 -20.64136 0 780600 -20.64136 -20.64136 -0.013381512 -0.005756627 -0.0092673443 -0.025120566 -20.64136 0 780700 -20.64136 -20.64136 -0.0022749768 -0.0024016144 -0.0029818526 -0.0014414633 -20.64136 0 780800 -20.64136 -20.64136 0.0002669607 0.0015119375 -0.0012377696 0.00052671413 -20.64136 0 780825 -20.64136 -20.64136 2.6928302e-05 -0.0034473528 0.0028731978 0.00065493986 -20.64136 0 Loop time of 1.035 on 1 procs for 451 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6413502012 -20.6413599777 -20.6413599777 Force two-norm initial, final = 0.0180612 5.91785e-06 Force max component initial, final = 0.017317 4.40123e-06 Final line search alpha, max atom move = 1 4.40123e-06 Iterations, force evaluations = 451 901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85692 | 0.85692 | 0.85692 | 0.0 | 82.79 Neigh | 0.0051558 | 0.0051558 | 0.0051558 | 0.0 | 0.50 Comm | 0.025265 | 0.025265 | 0.025265 | 0.0 | 2.44 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.05 Other | | 0.147 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54335 ave 54335 max 54335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54335 Ave neighs/atom = 468.405 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 : 780825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780825 -20.628828 -20.628828 52.23329 -6.9694129 -0.029596929 163.69888 -20.628828 0 780900 -20.63007 -20.63007 -2.4692316 0.037931331 3.4396607 -10.885287 -20.63007 0 781000 -20.630085 -20.630085 -0.048914992 -0.078954156 -0.077484599 0.0096937804 -20.630085 0 781100 -20.630085 -20.630085 -0.031552669 -0.0059009813 -0.017230712 -0.071526313 -20.630085 0 781200 -20.630085 -20.630085 -0.0037211437 -0.0085673975 0.00089703963 -0.0034930733 -20.630085 0 781237 -20.630085 -20.630085 0.0014463482 0.0082052978 -0.0020624895 -0.0018037637 -20.630085 0 Loop time of 0.793223 on 1 procs for 412 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6288281779 -20.6300851459 -20.6300851459 Force two-norm initial, final = 0.216256 1.17366e-05 Force max component initial, final = 0.208994 1.04816e-05 Final line search alpha, max atom move = 1 1.04816e-05 Iterations, force evaluations = 412 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62409 | 0.62409 | 0.62409 | 0.0 | 78.68 Neigh | 0.045407 | 0.045407 | 0.045407 | 0.0 | 5.72 Comm | 0.041929 | 0.041929 | 0.041929 | 0.0 | 5.29 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.06 Other | | 0.08119 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54274 ave 54274 max 54274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54274 Ave neighs/atom = 467.879 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 : 781237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781237 -20.619723 -20.619723 43.321917 -8.2271969 0.19985724 137.99309 -20.619723 0 781300 -20.620605 -20.620605 -1.9737106 -7.3581613 -2.7647768 4.2018062 -20.620605 0 781400 -20.620629 -20.620629 0.21391674 -0.38431969 0.63918914 0.38688076 -20.620629 0 781500 -20.62063 -20.62063 -0.94099461 -1.511837 -0.93366213 -0.37748474 -20.62063 0 781600 -20.62063 -20.62063 -0.0036463983 -0.072985755 -0.0023079421 0.064354503 -20.62063 0 781700 -20.620631 -20.620631 0.00045333126 -0.001650286 -0.0030007972 0.0060110769 -20.620631 0 781800 -20.620631 -20.620631 -0.00014643417 -0.00013945906 -0.00036153073 6.1687273e-05 -20.620631 0 781900 -20.620631 -20.620631 -4.5856509e-05 -5.3873212e-05 -3.6766953e-05 -4.6929362e-05 -20.620631 0 781943 -20.620631 -20.620631 -4.1067998e-10 -6.1475857e-07 1.2076087e-06 -5.940822e-07 -20.620631 0 Loop time of 1.30822 on 1 procs for 706 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6197234195 -20.6206305475 -20.6206305475 Force two-norm initial, final = 0.182447 6.16663e-09 Force max component initial, final = 0.176264 1.54312e-09 Final line search alpha, max atom move = 0.5 7.71558e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0264 | 1.0264 | 1.0264 | 0.0 | 78.46 Neigh | 0.038997 | 0.038997 | 0.038997 | 0.0 | 2.98 Comm | 0.058708 | 0.058708 | 0.058708 | 0.0 | 4.49 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.07 Other | | 0.1831 | | | 13.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54246 ave 54246 max 54246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54246 Ave neighs/atom = 467.638 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 : 781943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781943 -20.612289 -20.612289 35.169423 -8.3095648 0.49503931 113.32279 -20.612289 0 782000 -20.612894 -20.612894 1.5209265 0.12904788 3.0970259 1.3367058 -20.612894 0 782100 -20.612908 -20.612908 0.34866768 0.049158628 0.59200274 0.40484168 -20.612908 0 782200 -20.612909 -20.612909 -0.31413702 -0.75629429 -0.12131068 -0.064806076 -20.612909 0 782300 -20.612909 -20.612909 -0.00651983 -0.012112071 0.024028826 -0.031476245 -20.612909 0 782400 -20.612909 -20.612909 0.00046163414 -0.0018193821 -0.0019127431 0.0051170276 -20.612909 0 782500 -20.612909 -20.612909 -8.2801163e-05 0.00034046105 0.00025276206 -0.0008416266 -20.612909 0 782600 -20.612909 -20.612909 0.00055150983 0.0010464071 0.0011092539 -0.00050113146 -20.612909 0 782653 -20.612909 -20.612909 -8.8007601e-08 -8.8406186e-07 1.2693073e-06 -6.4926822e-07 -20.612909 0 Loop time of 1.43119 on 1 procs for 710 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6122892158 -20.6129089191 -20.6129089191 Force two-norm initial, final = 0.149934 7.62329e-08 Force max component initial, final = 0.144814 1.89727e-08 Final line search alpha, max atom move = 0.5 9.48635e-09 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1698 | 1.1698 | 1.1698 | 0.0 | 81.74 Neigh | 0.041383 | 0.041383 | 0.041383 | 0.0 | 2.89 Comm | 0.054258 | 0.054258 | 0.054258 | 0.0 | 3.79 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.06 Other | | 0.1647 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54199 ave 54199 max 54199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54199 Ave neighs/atom = 467.233 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 : 782653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782653 -20.606434 -20.606434 27.647137 -7.2774993 0.72922313 89.489688 -20.606434 0 782700 -20.606807 -20.606807 2.5443403 1.7043389 0.42846668 5.5002152 -20.606807 0 782800 -20.606823 -20.606823 0.5250386 1.9165278 1.5960115 -1.9374236 -20.606823 0 782900 -20.606825 -20.606825 -0.092054506 0.32788164 0.45353479 -1.0575799 -20.606825 0 783000 -20.606826 -20.606826 0.089549801 -0.32966926 0.30476577 0.2935529 -20.606826 0 783100 -20.606826 -20.606826 0.057971135 0.035637635 0.12423262 0.014043152 -20.606826 0 783200 -20.606826 -20.606826 -0.0030065152 -0.005471203 -0.0023466631 -0.0012016796 -20.606826 0 783221 -20.606826 -20.606826 4.2671776e-05 -0.00012422743 -0.00052867442 0.00078091717 -20.606826 0 Loop time of 1.30012 on 1 procs for 568 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.606433596 -20.6068258623 -20.6068258623 Force two-norm initial, final = 0.118458 3.55809e-06 Force max component initial, final = 0.114399 9.98289e-07 Final line search alpha, max atom move = 1 9.98289e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0716 | 1.0716 | 1.0716 | 0.0 | 82.43 Neigh | 0.03259 | 0.03259 | 0.03259 | 0.0 | 2.51 Comm | 0.037233 | 0.037233 | 0.037233 | 0.0 | 2.86 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.06 Other | | 0.1576 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54192 ave 54192 max 54192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54192 Ave neighs/atom = 467.172 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 : 783221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783221 -20.602076 -20.602076 20.218974 -5.8549257 0.33329486 66.178554 -20.602076 0 783300 -20.602292 -20.602292 1.0528934 -1.9272179 4.748516 0.3373819 -20.602292 0 783400 -20.602296 -20.602296 0.22715086 0.37736547 0.0099517567 0.29413536 -20.602296 0 783500 -20.602296 -20.602296 0.20309457 0.36709235 -0.096983085 0.33917443 -20.602296 0 783600 -20.602296 -20.602296 0.074789873 0.051716811 0.10221066 0.070442142 -20.602296 0 783700 -20.602296 -20.602296 -0.00022271235 -0.00042778009 -0.00040962943 0.00016927246 -20.602296 0 783800 -20.602296 -20.602296 -1.1949531e-06 -9.648129e-06 -1.7715758e-05 2.3779027e-05 -20.602296 0 783900 -20.602296 -20.602296 -3.9245233e-08 5.8057481e-08 -4.1203415e-07 2.3624097e-07 -20.602296 0 784000 -20.602296 -20.602296 1.787103e-07 4.5610674e-08 2.7409485e-07 2.1642538e-07 -20.602296 0 784069 -20.602296 -20.602296 -7.9575986e-09 -2.6498337e-08 1.7224948e-08 -1.4599407e-08 -20.602296 0 Loop time of 1.5992 on 1 procs for 848 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6020758323 -20.602296316 -20.602296316 Force two-norm initial, final = 0.0876736 5.24315e-11 Force max component initial, final = 0.0846238 3.3892e-11 Final line search alpha, max atom move = 1 3.3892e-11 Iterations, force evaluations = 848 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3404 | 1.3404 | 1.3404 | 0.0 | 83.81 Neigh | 0.02733 | 0.02733 | 0.02733 | 0.0 | 1.71 Comm | 0.051981 | 0.051981 | 0.051981 | 0.0 | 3.25 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.001173 | 0.001173 | 0.001173 | 0.0 | 0.07 Other | | 0.1781 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54166 ave 54166 max 54166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54166 Ave neighs/atom = 466.948 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784069 -20.599152 -20.599152 13.298966 -4.1252915 -0.0022130988 44.024402 -20.599152 0 784100 -20.599242 -20.599242 0.97319602 1.5414654 0.48781485 0.89030776 -20.599242 0 784200 -20.59925 -20.59925 -0.89263496 -0.52258436 -1.400405 -0.75491551 -20.59925 0 784300 -20.599252 -20.599252 -0.018333588 0.25103078 -0.96456388 0.65853234 -20.599252 0 784400 -20.599253 -20.599253 -0.33950154 -0.11599392 -0.45394645 -0.44856425 -20.599253 0 784500 -20.599253 -20.599253 0.020087585 0.013086857 0.032086248 0.01508965 -20.599253 0 784552 -20.599253 -20.599253 0.0012171965 -0.00064617131 0.0025235705 0.0017741903 -20.599253 0 Loop time of 1.02722 on 1 procs for 483 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.5991520685 -20.5992528889 -20.5992528889 Force two-norm initial, final = 0.058376 4.04857e-06 Force max component initial, final = 0.0563073 3.22808e-06 Final line search alpha, max atom move = 1 3.22808e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86585 | 0.86585 | 0.86585 | 0.0 | 84.29 Neigh | 0.0053983 | 0.0053983 | 0.0053983 | 0.0 | 0.53 Comm | 0.04149 | 0.04149 | 0.04149 | 0.0 | 4.04 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.06 Other | | 0.1137 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54202 ave 54202 max 54202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54202 Ave neighs/atom = 467.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784552 -20.597623 -20.597623 7.0153595 -1.8646676 0.042558667 22.868187 -20.597623 0 784600 -20.597651 -20.597651 0.055602071 0.2521395 1.0252165 -1.1105498 -20.597651 0 784700 -20.597652 -20.597652 -0.27097903 -0.20147332 -0.25178124 -0.35968255 -20.597652 0 784800 -20.597652 -20.597652 -0.19403906 -0.18251149 -0.42666102 0.02705533 -20.597652 0 784900 -20.597652 -20.597652 0.0082195397 -0.093341179 -0.01078095 0.12878075 -20.597652 0 785000 -20.597652 -20.597652 -0.0070222627 -0.0058245385 -0.0084414507 -0.0068007989 -20.597652 0 785100 -20.597652 -20.597652 -6.324312e-05 -2.1954923e-05 -8.962755e-05 -7.8146886e-05 -20.597652 0 785200 -20.597652 -20.597652 5.0894464e-06 -8.0978195e-06 1.4960636e-05 8.4055224e-06 -20.597652 0 785268 -20.597652 -20.597652 -2.0036357e-07 -2.1739136e-07 -3.5479894e-07 -2.8900413e-08 -20.597652 0 Loop time of 1.18935 on 1 procs for 716 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.5976227724 -20.5976517585 -20.5976517585 Force two-norm initial, final = 0.0303466 2.68481e-09 Force max component initial, final = 0.0292528 5.49904e-10 Final line search alpha, max atom move = 0.5 2.74952e-10 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0209 | 1.0209 | 1.0209 | 0.0 | 85.84 Neigh | 0.016334 | 0.016334 | 0.016334 | 0.0 | 1.37 Comm | 0.035388 | 0.035388 | 0.035388 | 0.0 | 2.98 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.07 Other | | 0.1157 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54163 ave 54163 max 54163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54163 Ave neighs/atom = 466.922 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 : 785268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785268 -20.597459 -20.597459 0.84980467 0.1445142 -0.37784604 2.7827458 -20.597459 0 785300 -20.597461 -20.597461 0.20602069 0.24677525 0.20035605 0.17093076 -20.597461 0 785400 -20.597461 -20.597461 0.12725652 0.089214158 0.34039956 -0.047844157 -20.597461 0 785500 -20.597461 -20.597461 0.036110117 -0.039423523 0.0398761 0.10787777 -20.597461 0 785600 -20.597461 -20.597461 0.054990027 0.11209058 0.042012551 0.010866949 -20.597461 0 785700 -20.597461 -20.597461 0.017936886 0.010150542 0.027307633 0.016352483 -20.597461 0 785800 -20.597461 -20.597461 -0.003051899 0.013139014 -0.008576238 -0.013718473 -20.597461 0 785900 -20.597461 -20.597461 -0.002779984 -0.013810812 0.0014183971 0.0040524634 -20.597461 0 786000 -20.597461 -20.597461 0.0010618876 -0.00057693516 0.0046554872 -0.00089288911 -20.597461 0 786100 -20.597461 -20.597461 -0.010764923 -0.0082910736 -0.0099441568 -0.014059537 -20.597461 0 786200 -20.597461 -20.597461 4.2244799e-05 0.00023218962 -0.00040059616 0.00029514094 -20.597461 0 786300 -20.597461 -20.597461 0.00012514117 0.00058833876 -0.00011243859 -0.00010047668 -20.597461 0 786310 -20.597461 -20.597461 0.0001287801 -0.0004031494 0.00042296826 0.00036652145 -20.597461 0 Loop time of 1.98959 on 1 procs for 1042 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.5974592695 -20.5974613426 -20.5974613426 Force two-norm initial, final = 0.00413041 9.20389e-07 Force max component initial, final = 0.00355995 5.41106e-07 Final line search alpha, max atom move = 1 5.41106e-07 Iterations, force evaluations = 1042 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6925 | 1.6925 | 1.6925 | 0.0 | 85.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090165 | 0.090165 | 0.090165 | 0.0 | 4.53 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.01 Modify | 0.0012805 | 0.0012805 | 0.0012805 | 0.0 | 0.06 Other | | 0.2054 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54156 ave 54156 max 54156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54156 Ave neighs/atom = 466.862 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 : 786310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786310 -20.598657 -20.598657 -5.2031605 1.568612 -0.18069338 -16.9974 -20.598657 0 786400 -20.598674 -20.598674 -0.11805837 -0.19776364 -0.38012335 0.22371189 -20.598674 0 786500 -20.598674 -20.598674 -0.039470114 -0.1253021 -0.052487987 0.059379748 -20.598674 0 786600 -20.598674 -20.598674 -0.028829867 -0.062887304 0.025406752 -0.049009049 -20.598674 0 786700 -20.598674 -20.598674 0.0018102503 -0.0086999763 0.016801652 -0.0026709248 -20.598674 0 786800 -20.598674 -20.598674 -0.00013093327 -0.00070917307 0.00010044341 0.00021592983 -20.598674 0 786855 -20.598674 -20.598674 -0.00029750543 -0.00050173413 -9.6402399e-05 -0.00029437976 -20.598674 0 Loop time of 1.54777 on 1 procs for 545 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.5986569453 -20.5986741237 -20.5986741237 Force two-norm initial, final = 0.0225918 7.65473e-07 Force max component initial, final = 0.0217449 6.41829e-07 Final line search alpha, max atom move = 1 6.41829e-07 Iterations, force evaluations = 545 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2287 | 1.2287 | 1.2287 | 0.0 | 79.38 Neigh | 0.0059211 | 0.0059211 | 0.0059211 | 0.0 | 0.38 Comm | 0.12623 | 0.12623 | 0.12623 | 0.0 | 8.16 Output | 0.019713 | 0.019713 | 0.019713 | 0.0 | 1.27 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.05 Other | | 0.1665 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54181 ave 54181 max 54181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54181 Ave neighs/atom = 467.078 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786855 -20.601236 -20.601236 -11.283271 2.9914039 -0.38050646 -36.460711 -20.601236 0 786900 -20.601307 -20.601307 0.14737654 -0.55104233 0.98238339 0.010788563 -20.601307 0 787000 -20.60131 -20.60131 -0.26519294 -0.41357838 -0.4779152 0.09591476 -20.60131 0 787100 -20.60131 -20.60131 -0.021001968 -0.012883984 -0.060440275 0.010318356 -20.60131 0 787200 -20.60131 -20.60131 0.004827512 0.017237611 0.011563427 -0.014318502 -20.60131 0 787300 -20.60131 -20.60131 0.0086299259 0.0071259848 0.016014377 0.0027494158 -20.60131 0 787400 -20.60131 -20.60131 -0.0036129231 -0.00051967265 0.0045161773 -0.014835274 -20.60131 0 787500 -20.60131 -20.60131 -0.0052497934 -0.0038098616 -0.0078520325 -0.0040874861 -20.60131 0 787600 -20.60131 -20.60131 8.8147576e-05 -4.6915483e-05 0.0003271538 -1.5795589e-05 -20.60131 0 787700 -20.60131 -20.60131 -3.756941e-07 7.2735855e-07 -8.4868779e-07 -1.0057531e-06 -20.60131 0 787800 -20.60131 -20.60131 -6.1176466e-08 -8.8116607e-08 -2.4584316e-08 -7.0828474e-08 -20.60131 0 787852 -20.60131 -20.60131 -1.9047747e-11 -4.9861944e-10 -5.7691474e-10 1.0183909e-09 -20.60131 0 Loop time of 2.46855 on 1 procs for 997 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6012358076 -20.6013099594 -20.6013099594 Force two-norm initial, final = 0.0482948 2.40957e-12 Force max component initial, final = 0.0466415 1.30275e-12 Final line search alpha, max atom move = 1 1.30275e-12 Iterations, force evaluations = 997 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1223 | 2.1223 | 2.1223 | 0.0 | 85.97 Neigh | 0.011508 | 0.011508 | 0.011508 | 0.0 | 0.47 Comm | 0.1082 | 0.1082 | 0.1082 | 0.0 | 4.38 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.05 Other | | 0.2251 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54154 ave 54154 max 54154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54154 Ave neighs/atom = 466.845 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 : 787852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787852 -20.605249 -20.605249 -17.271796 4.4651291 -0.51323676 -55.767282 -20.605249 0 787900 -20.605417 -20.605417 -2.4993536 -2.5579222 -0.71620808 -4.2239306 -20.605417 0 788000 -20.605422 -20.605422 0.30204069 0.44313712 0.20117099 0.26181396 -20.605422 0 788100 -20.605423 -20.605423 -0.057438193 -0.15743036 0.14457076 -0.15945498 -20.605423 0 788200 -20.605423 -20.605423 -0.028958162 -0.11698162 -0.016910774 0.047017909 -20.605423 0 788300 -20.605423 -20.605423 -5.4210175e-05 -0.003204167 0.00078504024 0.0022564963 -20.605423 0 788400 -20.605423 -20.605423 -5.2996696e-08 -2.693021e-06 6.276816e-06 -3.742785e-06 -20.605423 0 788500 -20.605423 -20.605423 -5.9077871e-09 -8.2981363e-09 -1.5092291e-08 5.667066e-09 -20.605423 0 788558 -20.605423 -20.605423 7.8474829e-11 5.2150524e-10 -2.1115852e-10 -7.4922228e-11 -20.605423 0 Loop time of 1.34322 on 1 procs for 706 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6052488907 -20.6054226637 -20.6054226637 Force two-norm initial, final = 0.0738131 9.74584e-12 Force max component initial, final = 0.0713296 2.0004e-12 Final line search alpha, max atom move = 0.5 1.0002e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1323 | 1.1323 | 1.1323 | 0.0 | 84.30 Neigh | 0.013755 | 0.013755 | 0.013755 | 0.0 | 1.02 Comm | 0.042062 | 0.042062 | 0.042062 | 0.0 | 3.13 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.07 Other | | 0.154 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54172 ave 54172 max 54172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54172 Ave neighs/atom = 467 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 : 788558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788558 -20.610748 -20.610748 -23.121695 5.8830432 -0.61226157 -74.635866 -20.610748 0 788600 -20.611049 -20.611049 5.9395785 6.2407845 8.3519806 3.2259705 -20.611049 0 788700 -20.611064 -20.611064 -0.146407 0.27439369 -0.19857619 -0.51503851 -20.611064 0 788800 -20.611064 -20.611064 0.040412407 -0.10664657 -0.043533343 0.27141713 -20.611064 0 788900 -20.611064 -20.611064 0.12849136 0.33463824 0.23467179 -0.18383594 -20.611064 0 789000 -20.611064 -20.611064 -0.0028680783 -0.0079124401 0.016305183 -0.016996978 -20.611064 0 789100 -20.611064 -20.611064 0.00011459496 -0.0020736528 0.0004912113 0.0019262264 -20.611064 0 789200 -20.611064 -20.611064 0.00042723653 0.00026551552 0.00047745994 0.00053873412 -20.611064 0 789300 -20.611064 -20.611064 2.9613031e-05 -0.00013462191 0.00017718657 4.627443e-05 -20.611064 0 789400 -20.611064 -20.611064 -1.118551e-05 3.2216909e-06 -9.6430898e-06 -2.7135132e-05 -20.611064 0 789500 -20.611064 -20.611064 8.317479e-07 8.9239492e-07 7.5455659e-07 8.4829217e-07 -20.611064 0 789600 -20.611064 -20.611064 -8.4526041e-09 -7.9721361e-09 -9.0919098e-09 -8.2937666e-09 -20.611064 0 789603 -20.611064 -20.611064 -1.7289048e-09 -2.8008797e-09 -6.3087521e-10 -1.7549594e-09 -20.611064 0 Loop time of 2.52799 on 1 procs for 1045 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6107476772 -20.6110639784 -20.6110639784 Force two-norm initial, final = 0.0987737 4.76267e-12 Force max component initial, final = 0.0954444 3.5807e-12 Final line search alpha, max atom move = 1 3.5807e-12 Iterations, force evaluations = 1045 2089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1414 | 2.1414 | 2.1414 | 0.0 | 84.71 Neigh | 0.015114 | 0.015114 | 0.015114 | 0.0 | 0.60 Comm | 0.09845 | 0.09845 | 0.09845 | 0.0 | 3.89 Output | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.01 Modify | 0.0014658 | 0.0014658 | 0.0014658 | 0.0 | 0.06 Other | | 0.2712 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54159 ave 54159 max 54159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54159 Ave neighs/atom = 466.888 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 : 789603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789603 -20.617813 -20.617813 -29.151505 6.5389684 -0.42630677 -93.567176 -20.617813 0 789700 -20.618313 -20.618313 -1.0593181 0.18876879 -1.2236482 -2.1430749 -20.618313 0 789800 -20.618317 -20.618317 -0.13016185 -0.87729504 -0.40718975 0.89399924 -20.618317 0 789900 -20.618318 -20.618318 -0.10701643 -0.1881054 0.11410948 -0.24705337 -20.618318 0 790000 -20.618318 -20.618318 0.01705385 0.071472382 -0.062858347 0.042547515 -20.618318 0 790100 -20.618318 -20.618318 0.0051659907 -0.0081979361 0.011860196 0.011835712 -20.618318 0 790200 -20.618318 -20.618318 0.0021594774 0.012295251 -0.0056663489 -0.0001504696 -20.618318 0 790300 -20.618318 -20.618318 0.00061458077 -0.0053835884 0.0065706317 0.00065669902 -20.618318 0 790400 -20.618318 -20.618318 0.00074880225 0.0031451871 0.00012252037 -0.0010213007 -20.618318 0 790500 -20.618318 -20.618318 9.5329283e-05 -8.4040235e-06 0.00034958318 -5.5191305e-05 -20.618318 0 790600 -20.618318 -20.618318 5.241763e-05 -0.00018284707 -2.7343698e-05 0.00036744366 -20.618318 0 790660 -20.618318 -20.618318 -2.8238837e-07 2.6755639e-06 1.8673539e-06 -5.3900829e-06 -20.618318 0 Loop time of 2.28935 on 1 procs for 1057 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6178133467 -20.6183178415 -20.6183178415 Force two-norm initial, final = 0.123736 8.60337e-08 Force max component initial, final = 0.119621 1.38586e-08 Final line search alpha, max atom move = 0.5 6.92932e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.913 | 1.913 | 1.913 | 0.0 | 83.56 Neigh | 0.034603 | 0.034603 | 0.034603 | 0.0 | 1.51 Comm | 0.076064 | 0.076064 | 0.076064 | 0.0 | 3.32 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.01 Modify | 0.0063224 | 0.0063224 | 0.0063224 | 0.0 | 0.28 Other | | 0.2591 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54204 ave 54204 max 54204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54204 Ave neighs/atom = 467.276 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 : 790660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790660 -20.626539 -20.626539 -35.040041 6.8601582 -0.075906847 -111.90437 -20.626539 0 790700 -20.62722 -20.62722 3.2444439 -1.1721079 4.9165387 5.9889009 -20.62722 0 790800 -20.627276 -20.627276 0.085403565 0.26495527 0.23525748 -0.24400206 -20.627276 0 790900 -20.627277 -20.627277 -0.014688495 -0.22040582 -0.092936522 0.26927686 -20.627277 0 791000 -20.627277 -20.627277 -0.026581315 -0.074977147 0.0064264968 -0.011193296 -20.627277 0 791090 -20.627277 -20.627277 0.0011767507 -0.0002561487 -0.00054650041 0.0043329012 -20.627277 0 Loop time of 0.647682 on 1 procs for 430 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 = -20.6265392728 -20.6272769431 -20.6272769431 Force two-norm initial, final = 0.147931 6.20478e-06 Force max component initial, final = 0.143015 5.53751e-06 Final line search alpha, max atom move = 1 5.53751e-06 Iterations, force evaluations = 430 859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53125 | 0.53125 | 0.53125 | 0.0 | 82.02 Neigh | 0.027526 | 0.027526 | 0.027526 | 0.0 | 4.25 Comm | 0.024243 | 0.024243 | 0.024243 | 0.0 | 3.74 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.08 Other | | 0.06406 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54228 ave 54228 max 54228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54228 Ave neighs/atom = 467.483 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 : 791090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791090 -20.637014 -20.637014 -41.332754 6.0168294 -0.098333031 -129.91676 -20.637014 0 791100 -20.637787 -20.637787 -48.612424 -95.606231 -19.054957 -31.176084 -20.637787 0 791200 -20.638027 -20.638027 1.2347309 1.5280845 1.7225084 0.45359985 -20.638027 0 791300 -20.63803 -20.63803 0.090930502 0.10079212 0.25663767 -0.084638281 -20.63803 0 791400 -20.63803 -20.63803 -0.019503076 0.057350675 -0.041364102 -0.0744958 -20.63803 0 791500 -20.63803 -20.63803 -0.00089680429 -0.0016567013 -0.00085828075 -0.00017543078 -20.63803 0 791600 -20.63803 -20.63803 0.0012469656 -0.0011740962 0.0057821669 -0.00086717392 -20.63803 0 791658 -20.63803 -20.63803 -0.00026425506 -0.00035051394 0.00098341141 -0.0014256627 -20.63803 0 Loop time of 0.907589 on 1 procs for 568 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 = -20.6370140041 -20.6380303269 -20.6380303269 Force two-norm initial, final = 0.171641 2.26997e-06 Force max component initial, final = 0.165967 1.82128e-06 Final line search alpha, max atom move = 1 1.82128e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72269 | 0.72269 | 0.72269 | 0.0 | 79.63 Neigh | 0.059266 | 0.059266 | 0.059266 | 0.0 | 6.53 Comm | 0.036166 | 0.036166 | 0.036166 | 0.0 | 3.98 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.08 Other | | 0.08858 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54272 ave 54272 max 54272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54272 Ave neighs/atom = 467.862 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 : 791658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791658 -20.649309 -20.649309 -47.597635 4.3482744 0.40148263 -147.54266 -20.649309 0 791700 -20.650544 -20.650544 0.83326668 3.89116 7.4823979 -8.8737579 -20.650544 0 791800 -20.650641 -20.650641 -0.074712537 0.0051192938 0.18243549 -0.4116924 -20.650641 0 791900 -20.650642 -20.650642 0.050060756 0.055859814 -0.0049044589 0.099226912 -20.650642 0 792000 -20.650642 -20.650642 0.044136835 -0.00021401938 0.040176545 0.09244798 -20.650642 0 792100 -20.650642 -20.650642 0.011624559 0.0094546514 0.04511768 -0.019698654 -20.650642 0 792200 -20.650642 -20.650642 -0.00041609891 0.0001452641 -0.00052639972 -0.00086716113 -20.650642 0 792300 -20.650642 -20.650642 -2.6528501e-05 -3.5064002e-05 -5.0525938e-05 6.0044372e-06 -20.650642 0 792400 -20.650642 -20.650642 -6.5058867e-06 1.1632672e-05 1.5056874e-06 -3.265602e-05 -20.650642 0 792413 -20.650642 -20.650642 -3.2038116e-07 -4.8542894e-07 -4.9304091e-07 1.7326358e-08 -20.650642 0 Loop time of 1.32258 on 1 procs for 755 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6493093724 -20.6506421248 -20.6506421248 Force two-norm initial, final = 0.194809 2.34008e-09 Force max component initial, final = 0.188394 6.29253e-10 Final line search alpha, max atom move = 0.5 3.14626e-10 Iterations, force evaluations = 755 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0695 | 1.0695 | 1.0695 | 0.0 | 80.87 Neigh | 0.067826 | 0.067826 | 0.067826 | 0.0 | 5.13 Comm | 0.044866 | 0.044866 | 0.044866 | 0.0 | 3.39 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.02 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.07 Other | | 0.1392 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54280 ave 54280 max 54280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54280 Ave neighs/atom = 467.931 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 : 792413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792413 -20.663424 -20.663424 -53.363242 1.2613549 1.1049414 -162.45602 -20.663424 0 792500 -20.665064 -20.665064 -2.0033819 -0.77403566 -1.010608 -4.2255021 -20.665064 0 792600 -20.665085 -20.665085 0.045321233 0.12184946 0.13412754 -0.1200133 -20.665085 0 792700 -20.665085 -20.665085 0.043095587 0.024068651 0.14115105 -0.035932936 -20.665085 0 792800 -20.665085 -20.665085 -0.019232587 -0.039447233 -0.11738969 0.099139166 -20.665085 0 792900 -20.665085 -20.665085 -0.0012212477 -0.0018437083 -0.0037057012 0.0018856664 -20.665085 0 793000 -20.665085 -20.665085 -0.0010562732 -0.001230012 -0.0011171648 -0.00082164262 -20.665085 0 793031 -20.665085 -20.665085 0.0023924201 0.0020781247 0.0025508642 0.0025482715 -20.665085 0 Loop time of 1.01125 on 1 procs for 618 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6634239383 -20.6650850099 -20.6650850099 Force two-norm initial, final = 0.214519 6.47167e-06 Force max component initial, final = 0.207325 3.25367e-06 Final line search alpha, max atom move = 1 3.25367e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82804 | 0.82804 | 0.82804 | 0.0 | 81.88 Neigh | 0.052685 | 0.052685 | 0.052685 | 0.0 | 5.21 Comm | 0.035075 | 0.035075 | 0.035075 | 0.0 | 3.47 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.07 Other | | 0.09462 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54318 ave 54318 max 54318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54318 Ave neighs/atom = 468.259 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 : 793031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793031 -20.679213 -20.679213 -58.140738 -3.1271009 2.6062988 -173.90141 -20.679213 0 793100 -20.681101 -20.681101 1.5438667 0.50438206 4.077348 0.049870115 -20.681101 0 793200 -20.681165 -20.681165 -0.27667457 -0.4349988 -0.72982491 0.33479999 -20.681165 0 793300 -20.681165 -20.681165 -0.39876905 -0.31863391 -0.14988129 -0.72779195 -20.681165 0 793400 -20.681166 -20.681166 -3.8871102e-05 -0.0023588677 -0.0017655117 0.0040077661 -20.681166 0 793500 -20.681166 -20.681166 -0.00010695398 -0.00081516454 0.00046191973 3.2382859e-05 -20.681166 0 793600 -20.681166 -20.681166 0.00017204105 6.4870642e-05 0.00027818228 0.00017307022 -20.681166 0 793700 -20.681166 -20.681166 -4.6033822e-06 -2.5499693e-05 1.7373962e-05 -5.6844157e-06 -20.681166 0 793710 -20.681166 -20.681166 -4.5327352e-06 1.5519426e-05 -1.1307457e-05 -1.7810175e-05 -20.681166 0 Loop time of 1.12191 on 1 procs for 679 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 = -20.6792129913 -20.6811656101 -20.6811656101 Force two-norm initial, final = 0.2298 3.34694e-08 Force max component initial, final = 0.2218 2.27168e-08 Final line search alpha, max atom move = 1 2.27168e-08 Iterations, force evaluations = 679 1357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89488 | 0.89488 | 0.89488 | 0.0 | 79.76 Neigh | 0.08343 | 0.08343 | 0.08343 | 0.0 | 7.44 Comm | 0.039582 | 0.039582 | 0.039582 | 0.0 | 3.53 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.06 Other | | 0.1031 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54410 ave 54410 max 54410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54410 Ave neighs/atom = 469.052 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 : 793710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793710 -20.696241 -20.696241 -61.176702 -8.9482284 5.3489442 -179.93082 -20.696241 0 793800 -20.698366 -20.698366 -0.38609442 -0.5535022 -0.62221959 0.017438538 -20.698366 0 793900 -20.698377 -20.698377 0.57869903 0.37209538 0.32622428 1.0377774 -20.698377 0 794000 -20.698379 -20.698379 0.23576373 -0.024188138 0.80031391 -0.068834574 -20.698379 0 794100 -20.69838 -20.69838 0.11620665 0.1112134 0.17889379 0.058512762 -20.69838 0 794200 -20.69838 -20.69838 0.0031707963 0.0031272103 0.0033532199 0.0030319587 -20.69838 0 794300 -20.69838 -20.69838 7.6120281e-05 0.00010334159 4.8834658e-05 7.6184592e-05 -20.69838 0 794381 -20.69838 -20.69838 8.6910033e-06 -9.8802426e-08 -6.7619534e-06 3.2933766e-05 -20.69838 0 Loop time of 1.10496 on 1 procs for 671 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 = -20.69624126 -20.6983804309 -20.6983804309 Force two-norm initial, final = 0.238186 4.29764e-08 Force max component initial, final = 0.229347 4.19818e-08 Final line search alpha, max atom move = 1 4.19818e-08 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85091 | 0.85091 | 0.85091 | 0.0 | 77.01 Neigh | 0.068055 | 0.068055 | 0.068055 | 0.0 | 6.16 Comm | 0.055416 | 0.055416 | 0.055416 | 0.0 | 5.02 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.06 Other | | 0.1297 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54457 ave 54457 max 54457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54457 Ave neighs/atom = 469.457 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 : 794381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794381 -20.713658 -20.713658 -61.242773 -16.55145 9.4799006 -176.65677 -20.713658 0 794400 -20.715458 -20.715458 -34.781841 -40.295469 -1.7736769 -62.276376 -20.715458 0 794500 -20.715752 -20.715752 0.46540729 0.59233466 0.47758349 0.32630371 -20.715752 0 794600 -20.715757 -20.715757 -0.013906118 -0.1061429 0.090291169 -0.025866627 -20.715757 0 794700 -20.715757 -20.715757 0.1361044 -0.016615119 0.3347247 0.090203633 -20.715757 0 794800 -20.715757 -20.715757 -0.012422257 -0.021669144 0.052227187 -0.067824813 -20.715757 0 794900 -20.715757 -20.715757 9.0551232e-05 8.823312e-05 0.00011472021 6.8700369e-05 -20.715757 0 795000 -20.715757 -20.715757 -3.8663181e-06 -7.160755e-06 -3.1941005e-06 -1.2440987e-06 -20.715757 0 795100 -20.715757 -20.715757 6.7153182e-08 1.7772578e-07 1.3530738e-07 -1.1157362e-07 -20.715757 0 795200 -20.715757 -20.715757 3.4714513e-08 7.982713e-08 8.5131296e-08 -6.0814888e-08 -20.715757 0 795300 -20.715757 -20.715757 5.9755342e-08 6.9730837e-08 9.6777707e-08 1.2757483e-08 -20.715757 0 795342 -20.715757 -20.715757 4.6383119e-08 6.2283033e-08 9.9261661e-08 -2.2395338e-08 -20.715757 0 Loop time of 1.47036 on 1 procs for 961 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 = -20.7136581195 -20.7157567185 -20.7157567185 Force two-norm initial, final = 0.234874 1.76642e-10 Force max component initial, final = 0.225031 1.26366e-10 Final line search alpha, max atom move = 1 1.26366e-10 Iterations, force evaluations = 961 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2085 | 1.2085 | 1.2085 | 0.0 | 82.19 Neigh | 0.058995 | 0.058995 | 0.058995 | 0.0 | 4.01 Comm | 0.053947 | 0.053947 | 0.053947 | 0.0 | 3.67 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.02 Modify | 0.0012023 | 0.0012023 | 0.0012023 | 0.0 | 0.08 Other | | 0.1474 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54482 ave 54482 max 54482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54482 Ave neighs/atom = 469.672 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 : 795342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795342 -20.730017 -20.730017 -56.441765 -25.720597 16.023758 -159.62846 -20.730017 0 795400 -20.731673 -20.731673 -2.5189851 -8.1439378 -2.3460547 2.9330372 -20.731673 0 795500 -20.731749 -20.731749 -2.9595929 -0.23426502 -4.6901744 -3.9543394 -20.731749 0 795600 -20.73175 -20.73175 -0.49012155 -0.60469338 -0.62143714 -0.24423411 -20.73175 0 795700 -20.73175 -20.73175 -0.044261789 -0.024345699 -0.045683842 -0.062755827 -20.73175 0 795800 -20.73175 -20.73175 0.0027239258 0.0038147758 0.0023364622 0.0020205394 -20.73175 0 795866 -20.73175 -20.73175 2.4673689e-06 4.4978532e-06 2.5987228e-06 3.0553068e-07 -20.73175 0 Loop time of 0.829442 on 1 procs for 524 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 = -20.7300172299 -20.7317503612 -20.7317503612 Force two-norm initial, final = 0.214744 6.69718e-09 Force max component initial, final = 0.203215 5.72268e-09 Final line search alpha, max atom move = 1 5.72268e-09 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6552 | 0.6552 | 0.6552 | 0.0 | 78.99 Neigh | 0.063534 | 0.063534 | 0.063534 | 0.0 | 7.66 Comm | 0.030841 | 0.030841 | 0.030841 | 0.0 | 3.72 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.07 Other | | 0.07916 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7779 ave 7779 max 7779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54514 ave 54514 max 54514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54514 Ave neighs/atom = 469.948 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 : 795866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795866 -20.743327 -20.743327 -46.609354 -36.646716 23.907109 -127.08846 -20.743327 0 795900 -20.744316 -20.744316 -4.851888 -4.3594871 -7.2830557 -2.9131212 -20.744316 0 796000 -20.744416 -20.744416 0.1842473 -1.1357124 -0.3002467 1.988701 -20.744416 0 796100 -20.744417 -20.744417 -0.014850372 -0.16255675 0.10354327 0.014462363 -20.744417 0 796200 -20.744417 -20.744417 -0.005544928 -0.021842653 0.0069468505 -0.0017389821 -20.744417 0 796300 -20.744417 -20.744417 0.0075280424 0.0022124543 0.0064958232 0.01387585 -20.744417 0 796400 -20.744417 -20.744417 -0.0015848012 -0.0022171919 -0.0026753885 0.00013817667 -20.744417 0 796500 -20.744417 -20.744417 -0.00043759113 0.00041629554 -0.0005085001 -0.0012205688 -20.744417 0 796587 -20.744417 -20.744417 -5.566201e-07 -6.0408022e-07 -3.3282228e-08 -1.0324979e-06 -20.744417 0 Loop time of 1.10863 on 1 procs for 721 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7433270119 -20.7444167126 -20.7444167126 Force two-norm initial, final = 0.177198 4.47726e-08 Force max component initial, final = 0.161705 1.07757e-08 Final line search alpha, max atom move = 0.5 5.38787e-09 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90917 | 0.90917 | 0.90917 | 0.0 | 82.01 Neigh | 0.047125 | 0.047125 | 0.047125 | 0.0 | 4.25 Comm | 0.040979 | 0.040979 | 0.040979 | 0.0 | 3.70 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.09 Other | | 0.1102 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54534 ave 54534 max 54534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54534 Ave neighs/atom = 470.121 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796587 -20.751633 -20.751633 -28.766672 -43.176685 33.645785 -76.769115 -20.751633 0 796600 -20.751972 -20.751972 -9.3701054 1.4573689 -16.303165 -13.26452 -20.751972 0 796700 -20.752046 -20.752046 0.030542974 1.5615362 -1.2899873 -0.17992 -20.752046 0 796800 -20.752048 -20.752048 -0.076884317 0.02261497 -0.15259748 -0.10067044 -20.752048 0 796900 -20.752048 -20.752048 -0.010663686 -0.037185599 0.0066470155 -0.0014524757 -20.752048 0 796935 -20.752048 -20.752048 0.0068877503 0.0044310574 0.0085027242 0.0077294692 -20.752048 0 Loop time of 0.539008 on 1 procs for 348 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 = -20.7516330405 -20.7520484886 -20.7520484886 Force two-norm initial, final = 0.12337 1.56833e-05 Force max component initial, final = 0.09764 1.08092e-05 Final line search alpha, max atom move = 1 1.08092e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44224 | 0.44224 | 0.44224 | 0.0 | 82.05 Neigh | 0.021969 | 0.021969 | 0.021969 | 0.0 | 4.08 Comm | 0.020802 | 0.020802 | 0.020802 | 0.0 | 3.86 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.09 Other | | 0.0534 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54380 ave 54380 max 54380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54380 Ave neighs/atom = 468.793 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 : 796935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796935 -20.754007 -20.754007 -7.5937287 -44.934411 42.315324 -20.162099 -20.754007 0 797000 -20.754063 -20.754063 -0.30798307 -0.038915291 -1.4317903 0.54675635 -20.754063 0 797100 -20.754063 -20.754063 0.23615906 0.33661779 0.21582387 0.1560355 -20.754063 0 797200 -20.754064 -20.754064 -0.04446409 -0.1309947 -0.055094033 0.052696462 -20.754064 0 797300 -20.754064 -20.754064 -0.0081950513 0.33315611 -0.13188112 -0.22586015 -20.754064 0 797400 -20.754064 -20.754064 0.01018189 0.024717034 -0.0019150594 0.007743694 -20.754064 0 797492 -20.754064 -20.754064 -0.002742568 -0.0062565085 -0.001803821 -0.00016737441 -20.754064 0 Loop time of 0.835015 on 1 procs for 557 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 = -20.7540072057 -20.7540636595 -20.7540636595 Force two-norm initial, final = 0.0831185 8.31613e-06 Force max component initial, final = 0.0571371 7.95706e-06 Final line search alpha, max atom move = 1 7.95706e-06 Iterations, force evaluations = 557 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70981 | 0.70981 | 0.70981 | 0.0 | 85.01 Neigh | 0.0056562 | 0.0056562 | 0.0056562 | 0.0 | 0.68 Comm | 0.03072 | 0.03072 | 0.03072 | 0.0 | 3.68 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.11 Other | | 0.08773 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54377 ave 54377 max 54377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54377 Ave neighs/atom = 468.767 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 : 797492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797492 -20.751234 -20.751234 10.876726 -43.557527 46.959849 29.227856 -20.751234 0 797500 -20.751291 -20.751291 -1.3028791 5.8309329 -7.2303288 -2.5092415 -20.751291 0 797600 -20.751309 -20.751309 -0.57166063 -0.18054898 -1.0241479 -0.51028503 -20.751309 0 797700 -20.751309 -20.751309 -0.052825677 -0.0066374611 0.055633221 -0.20747279 -20.751309 0 797800 -20.751309 -20.751309 -0.047568084 -0.13613506 0.094413244 -0.10098244 -20.751309 0 797900 -20.751309 -20.751309 0.041222074 0.03556537 0.023232484 0.06486837 -20.751309 0 798000 -20.751309 -20.751309 -0.0012031536 -0.0011190993 -0.00024876255 -0.002241599 -20.751309 0 798100 -20.751309 -20.751309 0.00094377132 0.00087667168 -0.00088540835 0.0028400506 -20.751309 0 798200 -20.751309 -20.751309 7.5142906e-06 -0.00020580578 0.00080428635 -0.00057593769 -20.751309 0 798209 -20.751309 -20.751309 4.7040315e-06 3.619332e-05 -5.1680283e-05 2.9599058e-05 -20.751309 0 Loop time of 1.03187 on 1 procs for 717 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 = -20.7512336539 -20.7513092203 -20.7513092203 Force two-norm initial, final = 0.0903053 2.5169e-07 Force max component initial, final = 0.059709 6.57002e-08 Final line search alpha, max atom move = 0.5 3.28501e-08 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88422 | 0.88422 | 0.88422 | 0.0 | 85.69 Neigh | 0.0042257 | 0.0042257 | 0.0042257 | 0.0 | 0.41 Comm | 0.03721 | 0.03721 | 0.03721 | 0.0 | 3.61 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.03 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.09 Other | | 0.1051 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54349 ave 54349 max 54349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54349 Ave neighs/atom = 468.526 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 : 798209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798209 -20.74528 -20.74528 24.448755 -37.538701 47.635636 63.24933 -20.74528 0 798300 -20.74552 -20.74552 -0.20669124 -1.2287863 1.5023054 -0.89359283 -20.74552 0 798400 -20.745528 -20.745528 0.54523192 0.52385867 0.10482294 1.0070141 -20.745528 0 798500 -20.745528 -20.745528 0.19766027 -0.10904229 0.21897691 0.4830462 -20.745528 0 798600 -20.745528 -20.745528 0.05569909 0.10007834 0.062556396 0.0044625377 -20.745528 0 798700 -20.745528 -20.745528 0.034245056 0.033594036 0.025216235 0.043924897 -20.745528 0 798800 -20.745528 -20.745528 0.0004899596 -0.0006869091 -0.00014126837 0.0022980563 -20.745528 0 798900 -20.745528 -20.745528 -0.000843143 -0.0019545479 -0.0010728392 0.00049795807 -20.745528 0 798915 -20.745528 -20.745528 -3.0172712e-06 -1.289266e-05 1.7178449e-06 2.1230014e-06 -20.745528 0 Loop time of 1.04014 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7452800114 -20.7455281587 -20.7455281587 Force two-norm initial, final = 0.113897 3.39513e-07 Force max component initial, final = 0.0804274 7.53204e-08 Final line search alpha, max atom move = 0.5 3.76602e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87969 | 0.87969 | 0.87969 | 0.0 | 84.57 Neigh | 0.0144 | 0.0144 | 0.0144 | 0.0 | 1.38 Comm | 0.037694 | 0.037694 | 0.037694 | 0.0 | 3.62 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.08 Other | | 0.1073 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54348 ave 54348 max 54348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54348 Ave neighs/atom = 468.517 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 : 798915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798915 -20.738131 -20.738131 30.355528 -31.62542 43.900372 78.791631 -20.738131 0 799000 -20.738489 -20.738489 0.030152963 0.18434361 0.87182461 -0.96570932 -20.738489 0 799100 -20.738489 -20.738489 0.018524074 -0.25833355 0.046092949 0.26781282 -20.738489 0 799200 -20.73849 -20.73849 -0.0025847555 -0.00061871589 0.0112965 -0.01843205 -20.73849 0 799300 -20.73849 -20.73849 -4.1251178e-05 8.3546874e-05 5.5456639e-05 -0.00026275705 -20.73849 0 799400 -20.73849 -20.73849 0.00012860698 0.00012319532 0.00011917627 0.00014344935 -20.73849 0 799500 -20.73849 -20.73849 -2.1602412e-05 -3.5899074e-05 -1.7361828e-05 -1.1546334e-05 -20.73849 0 799600 -20.73849 -20.73849 -1.083466e-08 -1.4441968e-07 7.3129236e-07 -6.1937666e-07 -20.73849 0 799700 -20.73849 -20.73849 1.2137739e-07 2.035074e-07 -3.0560654e-08 1.9118543e-07 -20.73849 0 799702 -20.73849 -20.73849 -6.9211904e-09 -1.4194463e-08 2.956922e-08 -3.6138328e-08 -20.73849 0 Loop time of 1.19092 on 1 procs for 787 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 = -20.7381306528 -20.7384895201 -20.7384895201 Force two-norm initial, final = 0.124934 9.58237e-11 Force max component initial, final = 0.100209 4.59594e-11 Final line search alpha, max atom move = 1 4.59594e-11 Iterations, force evaluations = 787 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99986 | 0.99986 | 0.99986 | 0.0 | 83.96 Neigh | 0.025467 | 0.025467 | 0.025467 | 0.0 | 2.14 Comm | 0.043582 | 0.043582 | 0.043582 | 0.0 | 3.66 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.08 Other | | 0.1208 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54350 ave 54350 max 54350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54350 Ave neighs/atom = 468.534 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 : 799702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799702 -20.731182 -20.731182 29.36967 -25.997663 36.43465 77.672023 -20.731182 0 799800 -20.731528 -20.731528 -0.048474073 -0.82903307 0.36267044 0.32094041 -20.731528 0 799900 -20.731529 -20.731529 -0.12086603 -0.33852071 -0.088531918 0.064454525 -20.731529 0 800000 -20.731529 -20.731529 0.23783319 0.26055063 0.38888475 0.064064205 -20.731529 0 800100 -20.731529 -20.731529 -0.001090853 -0.0092302224 -0.0063157016 0.012273365 -20.731529 0 800200 -20.731529 -20.731529 0.00012660935 -0.0020188866 0.0028771882 -0.00047847354 -20.731529 0 800253 -20.731529 -20.731529 -4.9868569e-05 -4.7095919e-05 -6.8016752e-05 -3.4493036e-05 -20.731529 0 Loop time of 0.811537 on 1 procs for 551 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 = -20.7311818077 -20.7315289254 -20.7315289254 Force two-norm initial, final = 0.117559 1.54159e-07 Force max component initial, final = 0.0988081 8.65375e-08 Final line search alpha, max atom move = 1 8.65375e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68237 | 0.68237 | 0.68237 | 0.0 | 84.08 Neigh | 0.013541 | 0.013541 | 0.013541 | 0.0 | 1.67 Comm | 0.029195 | 0.029195 | 0.029195 | 0.0 | 3.60 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.08 Other | | 0.08567 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54362 ave 54362 max 54362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54362 Ave neighs/atom = 468.638 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 : 800253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800253 -20.725232 -20.725232 25.732709 -19.385279 28.785202 67.798203 -20.725232 0 800300 -20.725483 -20.725483 -0.8315002 -0.88422797 -0.53198591 -1.0782867 -20.725483 0 800400 -20.725495 -20.725495 0.013392141 0.11884769 -0.35129218 0.2726209 -20.725495 0 800500 -20.725495 -20.725495 0.060045732 0.039560615 0.084519169 0.056057411 -20.725495 0 800600 -20.725495 -20.725495 -0.089953453 -0.064829174 -0.13911365 -0.065917537 -20.725495 0 800700 -20.725495 -20.725495 0.00024727131 0.00018951955 0.00022655697 0.00032573741 -20.725495 0 800749 -20.725495 -20.725495 2.4399665e-05 -3.9421683e-05 7.2104886e-05 4.0515793e-05 -20.725495 0 Loop time of 0.756753 on 1 procs for 496 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 = -20.7252323728 -20.7254951187 -20.7254951187 Force two-norm initial, final = 0.10002 2.06436e-07 Force max component initial, final = 0.0862668 9.17603e-08 Final line search alpha, max atom move = 0.5 4.58802e-08 Iterations, force evaluations = 496 991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62697 | 0.62697 | 0.62697 | 0.0 | 82.85 Neigh | 0.021489 | 0.021489 | 0.021489 | 0.0 | 2.84 Comm | 0.029841 | 0.029841 | 0.029841 | 0.0 | 3.94 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.10 Other | | 0.07759 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54381 ave 54381 max 54381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54381 Ave neighs/atom = 468.802 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 : 800749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800749 -20.720723 -20.720723 19.538372 -13.83407 20.937612 51.511575 -20.720723 0 800800 -20.720873 -20.720873 0.11591695 0.061280827 0.35753134 -0.07106132 -20.720873 0 800900 -20.720877 -20.720877 -0.045015306 -0.030526571 -0.059082521 -0.045436826 -20.720877 0 801000 -20.720877 -20.720877 -0.083336207 -0.089976455 0.031344929 -0.19137709 -20.720877 0 801100 -20.720877 -20.720877 -0.062170343 -0.052285403 -0.05072088 -0.083504745 -20.720877 0 801200 -20.720877 -20.720877 -0.001663404 0.026222001 0.016366108 -0.04757832 -20.720877 0 801300 -20.720877 -20.720877 -0.012604851 0.0059487242 0.0009908574 -0.044754134 -20.720877 0 801400 -20.720877 -20.720877 -0.0040265731 -0.0064640907 -0.00618602 0.00057039153 -20.720877 0 801500 -20.720877 -20.720877 0.0016451524 -0.00043042736 0.0049838515 0.00038203305 -20.720877 0 801600 -20.720877 -20.720877 0.000147189 0.00047021788 -0.00039231564 0.00036366477 -20.720877 0 801700 -20.720877 -20.720877 2.7861689e-06 -4.9356703e-07 6.3349667e-06 2.517107e-06 -20.720877 0 801800 -20.720877 -20.720877 3.7019838e-07 1.1900138e-06 -2.3275818e-07 1.5333956e-07 -20.720877 0 801900 -20.720877 -20.720877 -7.3416653e-08 -1.2233352e-07 -3.5043461e-07 2.5251817e-07 -20.720877 0 801976 -20.720877 -20.720877 1.2010783e-09 2.7972444e-09 1.5007077e-09 -6.9471726e-10 -20.720877 0 Loop time of 1.83904 on 1 procs for 1227 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 = -20.7207225785 -20.7208769636 -20.7208769636 Force two-norm initial, final = 0.0753251 4.62985e-12 Force max component initial, final = 0.0655568 3.56071e-12 Final line search alpha, max atom move = 1 3.56071e-12 Iterations, force evaluations = 1227 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5651 | 1.5651 | 1.5651 | 0.0 | 85.10 Neigh | 0.010069 | 0.010069 | 0.010069 | 0.0 | 0.55 Comm | 0.06753 | 0.06753 | 0.06753 | 0.0 | 3.67 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.02 Modify | 0.0016193 | 0.0016193 | 0.0016193 | 0.0 | 0.09 Other | | 0.1945 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54367 ave 54367 max 54367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54367 Ave neighs/atom = 468.681 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 : 801976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801976 -20.717885 -20.717885 12.486958 -8.2863414 12.94609 32.801124 -20.717885 0 802000 -20.71794 -20.71794 -1.1996642 -3.0888203 -0.80088569 0.29071339 -20.71794 0 802100 -20.717949 -20.717949 0.1319296 0.29598567 -0.12699937 0.22680251 -20.717949 0 802200 -20.717949 -20.717949 0.10207306 0.034012588 0.18907203 0.083134568 -20.717949 0 802300 -20.71795 -20.71795 0.0044885881 -0.010747461 0.047846415 -0.02363319 -20.71795 0 802400 -20.71795 -20.71795 0.0050760361 5.4736507e-07 0.014561468 0.00066609254 -20.71795 0 802500 -20.71795 -20.71795 8.5306964e-06 0.00016320272 -0.00027186658 0.00013425595 -20.71795 0 802548 -20.71795 -20.71795 0.00011337014 0.00024359422 0.00038654341 -0.00029002723 -20.71795 0 Loop time of 0.819132 on 1 procs for 572 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 = -20.7178853998 -20.7179495265 -20.7179495265 Force two-norm initial, final = 0.047657 7.05436e-07 Force max component initial, final = 0.0417513 4.92058e-07 Final line search alpha, max atom move = 1 4.92058e-07 Iterations, force evaluations = 572 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69712 | 0.69712 | 0.69712 | 0.0 | 85.11 Neigh | 0.0050132 | 0.0050132 | 0.0050132 | 0.0 | 0.61 Comm | 0.03061 | 0.03061 | 0.03061 | 0.0 | 3.74 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.09 Other | | 0.08549 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54331 ave 54331 max 54331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54331 Ave neighs/atom = 468.371 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 : 802548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802548 -20.716823 -20.716823 4.5321184 -3.3395517 4.5876404 12.348267 -20.716823 0 802600 -20.716834 -20.716834 0.30113061 0.24385951 -0.52147635 1.1810087 -20.716834 0 802700 -20.716835 -20.716835 0.036966497 -0.11743516 0.17428605 0.054048605 -20.716835 0 802800 -20.716835 -20.716835 0.038643761 0.091626349 0.12902372 -0.10471879 -20.716835 0 802900 -20.716835 -20.716835 0.0024734608 0.0041794503 0.0039095492 -0.00066861709 -20.716835 0 803000 -20.716835 -20.716835 -7.1262386e-05 -9.5561246e-05 4.8360804e-06 -0.00012306199 -20.716835 0 803100 -20.716835 -20.716835 -1.4165721e-05 -1.6812517e-05 7.8219435e-06 -3.350659e-05 -20.716835 0 803200 -20.716835 -20.716835 -5.5317759e-08 3.4568779e-08 -1.0696142e-07 -9.3560633e-08 -20.716835 0 803238 -20.716835 -20.716835 -3.3990963e-08 2.3591843e-08 -8.2304572e-08 -4.3260161e-08 -20.716835 0 Loop time of 1.01503 on 1 procs for 690 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 = -20.7168234957 -20.7168346037 -20.7168346037 Force two-norm initial, final = 0.0180102 1.31364e-10 Force max component initial, final = 0.0157192 1.04776e-10 Final line search alpha, max atom move = 1 1.04776e-10 Iterations, force evaluations = 690 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86641 | 0.86641 | 0.86641 | 0.0 | 85.36 Neigh | 0.0036147 | 0.0036147 | 0.0036147 | 0.0 | 0.36 Comm | 0.03711 | 0.03711 | 0.03711 | 0.0 | 3.66 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.08 Other | | 0.1069 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54336 ave 54336 max 54336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54336 Ave neighs/atom = 468.414 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803238 -20.717562 -20.717562 -3.1752652 1.4188223 -2.9730092 -7.9716088 -20.717562 0 803300 -20.717567 -20.717567 -0.082148275 -0.1946322 0.46552759 -0.51734022 -20.717567 0 803400 -20.717567 -20.717567 -0.1340919 -0.1214551 -0.13136765 -0.14945296 -20.717567 0 803500 -20.717567 -20.717567 0.019900417 0.0090564275 0.023424645 0.027220179 -20.717567 0 803600 -20.717567 -20.717567 -1.6732341e-06 0.00036470121 -0.00035353245 -1.6188464e-05 -20.717567 0 803669 -20.717567 -20.717567 0.00014679333 -0.00025548775 0.0010686964 -0.00037282869 -20.717567 0 Loop time of 0.631551 on 1 procs for 431 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 = -20.7175619057 -20.7175673483 -20.7175673483 Force two-norm initial, final = 0.0114962 1.4918e-06 Force max component initial, final = 0.0101482 1.36046e-06 Final line search alpha, max atom move = 1 1.36046e-06 Iterations, force evaluations = 431 861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53874 | 0.53874 | 0.53874 | 0.0 | 85.30 Neigh | 0.0017781 | 0.0017781 | 0.0017781 | 0.0 | 0.28 Comm | 0.022362 | 0.022362 | 0.022362 | 0.0 | 3.54 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.08 Other | | 0.06809 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54283 ave 54283 max 54283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54283 Ave neighs/atom = 467.957 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 : 803669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803669 -20.720078 -20.720078 -10.134583 6.9727427 -10.224284 -27.152207 -20.720078 0 803700 -20.720121 -20.720121 -0.35413197 -0.41061495 -0.44143488 -0.21034609 -20.720121 0 803800 -20.720123 -20.720123 -0.27105174 -0.045023423 -1.0613165 0.29318472 -20.720123 0 803900 -20.720124 -20.720124 -0.013194551 0.0055642082 -0.40440894 0.35926108 -20.720124 0 804000 -20.720124 -20.720124 0.083336511 0.14478956 -0.00087011075 0.10609008 -20.720124 0 804100 -20.720124 -20.720124 -0.0010187697 0.00085068862 -0.0012283817 -0.002678616 -20.720124 0 804200 -20.720124 -20.720124 5.0677559e-05 -0.00040372102 0.00025497607 0.00030077763 -20.720124 0 804262 -20.720124 -20.720124 -3.55547e-06 -3.5193897e-06 1.2627017e-05 -1.9774037e-05 -20.720124 0 Loop time of 0.899179 on 1 procs for 593 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 = -20.7200777277 -20.7201237009 -20.7201237009 Force two-norm initial, final = 0.0392596 5.76853e-08 Force max component initial, final = 0.0345649 2.51728e-08 Final line search alpha, max atom move = 1 2.51728e-08 Iterations, force evaluations = 593 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7571 | 0.7571 | 0.7571 | 0.0 | 84.20 Neigh | 0.013549 | 0.013549 | 0.013549 | 0.0 | 1.51 Comm | 0.033514 | 0.033514 | 0.033514 | 0.0 | 3.73 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.09 Other | | 0.09402 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54303 ave 54303 max 54303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54303 Ave neighs/atom = 468.129 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 : 804262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804262 -20.724287 -20.724287 -16.62608 12.220213 -17.40291 -44.695543 -20.724287 0 804300 -20.724405 -20.724405 4.360637 4.4673638 8.5400894 0.074457877 -20.724405 0 804400 -20.724411 -20.724411 1.618084 1.2078821 2.1258955 1.5204745 -20.724411 0 804500 -20.724412 -20.724412 -0.2670299 -0.21186729 -0.57896584 -0.010256574 -20.724412 0 804600 -20.724412 -20.724412 0.043978839 0.078416938 0.15456889 -0.10104932 -20.724412 0 804700 -20.724412 -20.724412 0.0011930446 0.0036485425 -0.0030882996 0.0030188907 -20.724412 0 804800 -20.724412 -20.724412 -0.0011429939 -0.001975879 0.00021596467 -0.0016690675 -20.724412 0 804900 -20.724412 -20.724412 -0.00054419754 -0.00062339175 -0.00039659556 -0.0006126053 -20.724412 0 804988 -20.724412 -20.724412 5.1094605e-06 -8.911616e-06 2.5287542e-06 2.1711243e-05 -20.724412 0 Loop time of 1.09929 on 1 procs for 726 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 = -20.7242874764 -20.7244119907 -20.7244119907 Force two-norm initial, final = 0.0650678 8.62559e-08 Force max component initial, final = 0.0568928 2.76368e-08 Final line search alpha, max atom move = 0.5 1.38184e-08 Iterations, force evaluations = 726 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92698 | 0.92698 | 0.92698 | 0.0 | 84.33 Neigh | 0.015576 | 0.015576 | 0.015576 | 0.0 | 1.42 Comm | 0.040107 | 0.040107 | 0.040107 | 0.0 | 3.65 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.02 Modify | 0.0016906 | 0.0016906 | 0.0016906 | 0.0 | 0.15 Other | | 0.1147 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54303 ave 54303 max 54303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54303 Ave neighs/atom = 468.129 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 : 804988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804988 -20.729979 -20.729979 -22.300516 17.000002 -24.456857 -59.444692 -20.729979 0 805000 -20.730161 -20.730161 -3.9919342 -6.4524269 -2.7428319 -2.7805437 -20.730161 0 805100 -20.730202 -20.730202 0.046919363 1.4571669 -0.74915733 -0.56725147 -20.730202 0 805200 -20.730202 -20.730202 -0.0055394163 -0.025941348 0.015556902 -0.0062338032 -20.730202 0 805300 -20.730202 -20.730202 0.0023901065 0.0023051787 0.0027895111 0.0020756297 -20.730202 0 805400 -20.730202 -20.730202 0.00062421313 0.00010902297 0.00029811598 0.0014655004 -20.730202 0 805500 -20.730202 -20.730202 -7.0324243e-06 -5.8910633e-06 -3.8588718e-06 -1.1347338e-05 -20.730202 0 805600 -20.730202 -20.730202 1.5047245e-07 2.7933195e-08 1.4668937e-07 2.7679478e-07 -20.730202 0 805700 -20.730202 -20.730202 -2.4203749e-08 -2.6692251e-08 -2.0720448e-08 -2.5198547e-08 -20.730202 0 805769 -20.730202 -20.730202 1.3642001e-08 1.8688827e-08 1.8851987e-08 3.3851875e-09 -20.730202 0 Loop time of 1.16782 on 1 procs for 781 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 = -20.729978607 -20.7302023159 -20.7302023159 Force two-norm initial, final = 0.0873546 3.909e-11 Force max component initial, final = 0.0756562 2.39898e-11 Final line search alpha, max atom move = 1 2.39898e-11 Iterations, force evaluations = 781 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98328 | 0.98328 | 0.98328 | 0.0 | 84.20 Neigh | 0.017479 | 0.017479 | 0.017479 | 0.0 | 1.50 Comm | 0.043207 | 0.043207 | 0.043207 | 0.0 | 3.70 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.08 Other | | 0.1226 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54286 ave 54286 max 54286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54286 Ave neighs/atom = 467.983 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 : 805769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805769 -20.736754 -20.736754 -26.531082 22.096434 -31.155521 -70.534159 -20.736754 0 805800 -20.737039 -20.737039 -1.4518089 4.8577097 -9.7437838 0.53064736 -20.737039 0 805900 -20.737066 -20.737066 -0.37571478 -0.075176764 -0.45944971 -0.59251787 -20.737066 0 806000 -20.737067 -20.737067 1.0697974 1.0900826 1.0092619 1.1100477 -20.737067 0 806100 -20.737067 -20.737067 -0.015649415 -0.2264159 -0.038909706 0.21837736 -20.737067 0 806200 -20.737067 -20.737067 0.0093124766 0.011159549 0.01040635 0.0063715308 -20.737067 0 806300 -20.737067 -20.737067 0.00082221839 0.0020532793 0.00024690471 0.00016647119 -20.737067 0 806381 -20.737067 -20.737067 -0.00049988941 -0.00048797907 -0.00071649883 -0.00029519034 -20.737067 0 Loop time of 0.952799 on 1 procs for 612 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 = -20.7367535504 -20.7370671806 -20.7370671806 Force two-norm initial, final = 0.1052 1.16862e-06 Force max component initial, final = 0.089753 9.11592e-07 Final line search alpha, max atom move = 1 9.11592e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78954 | 0.78954 | 0.78954 | 0.0 | 82.87 Neigh | 0.027015 | 0.027015 | 0.027015 | 0.0 | 2.84 Comm | 0.035249 | 0.035249 | 0.035249 | 0.0 | 3.70 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.08 Other | | 0.1 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54299 ave 54299 max 54299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54299 Ave neighs/atom = 468.095 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 : 806381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806381 -20.743902 -20.743902 -26.983026 28.111116 -37.353512 -71.706682 -20.743902 0 806400 -20.744197 -20.744197 -5.5832615 -3.1910299 -4.9252303 -8.6335242 -20.744197 0 806500 -20.744242 -20.744242 -0.30783307 -0.30211418 -0.40081732 -0.22056772 -20.744242 0 806600 -20.744242 -20.744242 0.041443336 0.14358499 0.020045055 -0.039300037 -20.744242 0 806700 -20.744242 -20.744242 0.045302944 0.0033418446 0.036185915 0.096381072 -20.744242 0 806800 -20.744242 -20.744242 0.0070894104 0.016268364 0.010666534 -0.0056666664 -20.744242 0 806900 -20.744242 -20.744242 2.3334894e-05 1.2883798e-05 -0.00040988941 0.00046701029 -20.744242 0 806921 -20.744242 -20.744242 -0.00022835532 -0.00015402407 -0.00039885847 -0.00013218344 -20.744242 0 Loop time of 0.827033 on 1 procs for 540 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 = -20.7439020048 -20.7442423224 -20.7442423224 Force two-norm initial, final = 0.112082 5.7272e-07 Force max component initial, final = 0.0912247 5.0737e-07 Final line search alpha, max atom move = 1 5.0737e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68367 | 0.68367 | 0.68367 | 0.0 | 82.67 Neigh | 0.02673 | 0.02673 | 0.02673 | 0.0 | 3.23 Comm | 0.030806 | 0.030806 | 0.030806 | 0.0 | 3.72 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.08 Other | | 0.085 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54333 ave 54333 max 54333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54333 Ave neighs/atom = 468.388 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 : 806921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806921 -20.750253 -20.750253 -23.841458 34.03779 -42.357643 -63.20452 -20.750253 0 807000 -20.750519 -20.750519 1.0546431 7.5767805 0.25563312 -4.6684844 -20.750519 0 807100 -20.750521 -20.750521 -0.42536797 -0.39241424 -0.37959736 -0.5040923 -20.750521 0 807200 -20.750521 -20.750521 -0.057694006 -0.071930003 -0.085669307 -0.015482707 -20.750521 0 807300 -20.750521 -20.750521 0.00075198054 0.0093117705 0.0037235791 -0.010779408 -20.750521 0 807400 -20.750521 -20.750521 0.00015706441 -0.0016711159 0.00052561703 0.0016166921 -20.750521 0 807500 -20.750521 -20.750521 -8.7511561e-05 -0.00014392895 9.1148176e-05 -0.00020975391 -20.750521 0 807600 -20.750521 -20.750521 0.00016945113 -5.0110501e-05 0.00030631474 0.00025214915 -20.750521 0 807638 -20.750521 -20.750521 -2.0035884e-05 -1.6929854e-05 -1.6648317e-05 -2.6529481e-05 -20.750521 0 Loop time of 1.07143 on 1 procs for 717 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 = -20.7502533512 -20.7505213909 -20.7505213909 Force two-norm initial, final = 0.108562 9.23465e-08 Force max component initial, final = 0.0803902 3.37449e-08 Final line search alpha, max atom move = 0.5 1.68724e-08 Iterations, force evaluations = 717 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89858 | 0.89858 | 0.89858 | 0.0 | 83.87 Neigh | 0.022061 | 0.022061 | 0.022061 | 0.0 | 2.06 Comm | 0.038921 | 0.038921 | 0.038921 | 0.0 | 3.63 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.08 Other | | 0.1108 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54353 ave 54353 max 54353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54353 Ave neighs/atom = 468.56 Neighbor list builds = 21 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807638 -20.754108 -20.754108 -13.911911 40.442768 -45.001143 -37.177356 -20.754108 0 807700 -20.754212 -20.754212 1.1896377 0.58077586 4.7422266 -1.7540893 -20.754212 0 807800 -20.754217 -20.754217 0.20919054 0.79425563 -0.32674563 0.1600616 -20.754217 0 807900 -20.754218 -20.754218 0.02621909 -0.21752903 -0.017901352 0.31408766 -20.754218 0 808000 -20.754218 -20.754218 -0.058758576 -0.05768965 -0.038722284 -0.079863793 -20.754218 0 808100 -20.754218 -20.754218 0.0013135372 -0.018825747 -0.0046841626 0.027450522 -20.754218 0 808200 -20.754218 -20.754218 0.0025129748 0.00081138106 -0.00036694211 0.0070944855 -20.754218 0 808300 -20.754218 -20.754218 0.0031028448 0.0030766503 0.0023781991 0.0038536852 -20.754218 0 808380 -20.754218 -20.754218 -4.236316e-05 -2.5146894e-05 -4.3276157e-05 -5.8666428e-05 -20.754218 0 Loop time of 1.1099 on 1 procs for 742 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 = -20.7541081422 -20.7542178145 -20.7542178145 Force two-norm initial, final = 0.0914463 5.07379e-07 Force max component initial, final = 0.0572263 1.41291e-07 Final line search alpha, max atom move = 1 1.41291e-07 Iterations, force evaluations = 742 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94048 | 0.94048 | 0.94048 | 0.0 | 84.74 Neigh | 0.0099244 | 0.0099244 | 0.0099244 | 0.0 | 0.89 Comm | 0.041992 | 0.041992 | 0.041992 | 0.0 | 3.78 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.10 Other | | 0.1162 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54369 ave 54369 max 54369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54369 Ave neighs/atom = 468.698 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 : 808380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808380 -20.75349 -20.75349 2.8529953 45.409506 -44.206201 7.3556806 -20.75349 0 808400 -20.753521 -20.753521 0.29540265 0.75590071 0.27809721 -0.14778995 -20.753521 0 808500 -20.753522 -20.753522 -0.10148973 0.12501349 -0.072271639 -0.35721105 -20.753522 0 808600 -20.753522 -20.753522 -0.0054449049 0.1391876 -0.0094566127 -0.1460657 -20.753522 0 808700 -20.753523 -20.753523 -0.0026928984 0.27511924 -0.024697805 -0.25850013 -20.753523 0 808800 -20.753523 -20.753523 0.20030162 0.11208008 0.30904916 0.17977561 -20.753523 0 808900 -20.753523 -20.753523 -0.0055100568 -0.034434755 -0.015902124 0.033806709 -20.753523 0 809000 -20.753523 -20.753523 0.0081574633 0.010565026 0.012699538 0.0012078255 -20.753523 0 809100 -20.753523 -20.753523 0.00039712075 -0.0024743278 0.0012717416 0.0023939485 -20.753523 0 809200 -20.753523 -20.753523 1.3879269e-05 0.00012491894 -3.4112477e-05 -4.9168658e-05 -20.753523 0 809300 -20.753523 -20.753523 8.4415924e-06 9.5050841e-06 4.9489081e-08 1.5770204e-05 -20.753523 0 809400 -20.753523 -20.753523 3.8202179e-05 2.864697e-05 7.7146562e-05 8.813004e-06 -20.753523 0 809437 -20.753523 -20.753523 4.2436775e-09 1.0642672e-08 -5.2969361e-08 5.5057722e-08 -20.753523 0 Loop time of 1.54889 on 1 procs for 1057 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 = -20.7534900995 -20.7535228396 -20.7535228396 Force two-norm initial, final = 0.081372 5.90735e-09 Force max component initial, final = 0.0577393 1.30962e-09 Final line search alpha, max atom move = 0.5 6.5481e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3263 | 1.3263 | 1.3263 | 0.0 | 85.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056176 | 0.056176 | 0.056176 | 0.0 | 3.63 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.02 Modify | 0.0018847 | 0.0018847 | 0.0018847 | 0.0 | 0.12 Other | | 0.1642 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54369 ave 54369 max 54369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54369 Ave neighs/atom = 468.698 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 : 809437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809437 -20.746973 -20.746973 25.23619 47.124757 -39.348632 67.932445 -20.746973 0 809500 -20.74727 -20.74727 -1.0161835 0.1998031 -1.5830536 -1.6653001 -20.74727 0 809600 -20.747277 -20.747277 1.1813188 0.67902634 0.94657294 1.9183571 -20.747277 0 809700 -20.747277 -20.747277 -0.018944632 -0.089547686 -0.039065182 0.071778971 -20.747277 0 809800 -20.747277 -20.747277 0.0010702391 0.037449332 -0.031121318 -0.0031172969 -20.747277 0 809900 -20.747277 -20.747277 0.0016368763 0.0028810627 0.003360788 -0.0013312219 -20.747277 0 810000 -20.747277 -20.747277 -0.00025203909 -0.0011346511 -0.0023590048 0.0027375386 -20.747277 0 810100 -20.747277 -20.747277 -2.861245e-05 1.3933378e-05 3.8601968e-05 -0.0001383727 -20.747277 0 810200 -20.747277 -20.747277 -2.4774033e-05 -1.2689617e-05 -2.1077119e-05 -4.0555362e-05 -20.747277 0 810300 -20.747277 -20.747277 -9.3458045e-06 -1.1165028e-05 -8.4302201e-06 -8.4421651e-06 -20.747277 0 810400 -20.747277 -20.747277 -9.8526299e-06 -6.8877892e-06 -7.3231532e-06 -1.5346947e-05 -20.747277 0 810500 -20.747277 -20.747277 2.582538e-05 1.1455977e-05 2.9299129e-06 6.3090251e-05 -20.747277 0 810600 -20.747277 -20.747277 -4.4694692e-07 -4.9026041e-07 -4.8409757e-07 -3.6648276e-07 -20.747277 0 810700 -20.747277 -20.747277 -4.7258796e-09 -6.538075e-09 -1.4584408e-09 -6.1811228e-09 -20.747277 0 810800 -20.747277 -20.747277 1.2692285e-10 -2.3478915e-10 3.0671553e-10 3.0884218e-10 -20.747277 0 810808 -20.747277 -20.747277 -6.6926102e-11 -1.1487331e-10 -6.6243211e-11 -1.9661779e-11 -20.747277 0 Loop time of 1.94109 on 1 procs for 1371 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 = -20.7469726201 -20.7472770948 -20.7472770948 Force two-norm initial, final = 0.119397 2.49395e-13 Force max component initial, final = 0.0863795 1.46067e-13 Final line search alpha, max atom move = 1 1.46067e-13 Iterations, force evaluations = 1371 2738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6545 | 1.6545 | 1.6545 | 0.0 | 85.24 Neigh | 0.015153 | 0.015153 | 0.015153 | 0.0 | 0.78 Comm | 0.07097 | 0.07097 | 0.07097 | 0.0 | 3.66 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.02 Modify | 0.001663 | 0.001663 | 0.001663 | 0.0 | 0.09 Other | | 0.1984 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54540 ave 54540 max 54540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54540 Ave neighs/atom = 470.172 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 : 810808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810808 -20.734683 -20.734683 48.75689 44.014615 -31.253764 133.50982 -20.734683 0 810900 -20.735678 -20.735678 -2.4195601 -3.4196877 -3.8971863 0.058193562 -20.735678 0 811000 -20.735685 -20.735685 -1.227281 0.77975286 -1.1317401 -3.3298557 -20.735685 0 811100 -20.735691 -20.735691 -0.66173521 1.5121502 -1.1071383 -2.3902175 -20.735691 0 811200 -20.735692 -20.735692 0.041415468 -0.026139997 -0.0073760485 0.15776245 -20.735692 0 811300 -20.735692 -20.735692 -0.0013946711 -0.0020717418 0.0012864433 -0.0033987147 -20.735692 0 811400 -20.735692 -20.735692 0.0027458527 0.00229811 0.0033275227 0.0026119253 -20.735692 0 811500 -20.735692 -20.735692 -0.0011369064 -0.00042729654 -0.0021480386 -0.00083538423 -20.735692 0 811600 -20.735692 -20.735692 -0.00025630309 -0.00011324149 -0.00050076445 -0.00015490334 -20.735692 0 811700 -20.735692 -20.735692 3.9690235e-07 -6.7868717e-07 7.7968201e-07 1.0897122e-06 -20.735692 0 811800 -20.735692 -20.735692 3.284728e-08 1.0404297e-07 1.6391728e-08 -2.1892861e-08 -20.735692 0 811850 -20.735692 -20.735692 1.4822329e-10 -4.3055059e-10 3.7698002e-09 -2.8945797e-09 -20.735692 0 Loop time of 1.52868 on 1 procs for 1042 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 = -20.7346830926 -20.7356918566 -20.7356918566 Force two-norm initial, final = 0.18987 7.21423e-12 Force max component initial, final = 0.169796 4.79696e-12 Final line search alpha, max atom move = 1 4.79696e-12 Iterations, force evaluations = 1042 2083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2817 | 1.2817 | 1.2817 | 0.0 | 83.85 Neigh | 0.034514 | 0.034514 | 0.034514 | 0.0 | 2.26 Comm | 0.054889 | 0.054889 | 0.054889 | 0.0 | 3.59 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.02 Modify | 0.001292 | 0.001292 | 0.001292 | 0.0 | 0.08 Other | | 0.156 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7788 ave 7788 max 7788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54524 ave 54524 max 54524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54524 Ave neighs/atom = 470.034 Neighbor list builds = 29 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 : 811850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811850 -20.718429 -20.718429 66.896054 35.760663 -22.319927 187.24743 -20.718429 0 811900 -20.720223 -20.720223 3.96804 28.097669 -13.017537 -3.1760118 -20.720223 0 812000 -20.720271 -20.720271 0.17161971 0.17113988 0.22882906 0.11489018 -20.720271 0 812100 -20.720271 -20.720271 0.15782125 0.12855031 0.12903043 0.21588302 -20.720271 0 812200 -20.720271 -20.720271 0.073755684 0.039666689 0.098258515 0.083341848 -20.720271 0 812300 -20.720272 -20.720272 -0.066504656 0.070794654 -0.13386936 -0.13643927 -20.720272 0 812400 -20.720272 -20.720272 -0.071352599 0.047309551 -0.048195305 -0.21317204 -20.720272 0 812500 -20.720272 -20.720272 -0.016148844 -0.031157856 -0.052551728 0.03526305 -20.720272 0 812600 -20.720272 -20.720272 -0.0011671608 0.010179705 -0.064326254 0.050645066 -20.720272 0 812700 -20.720272 -20.720272 -0.0033552672 -0.001798618 -0.0020516164 -0.0062155671 -20.720272 0 812800 -20.720272 -20.720272 0.00040015636 0.0005697803 0.00037169524 0.00025899355 -20.720272 0 812823 -20.720272 -20.720272 -0.0001035819 -0.00015353604 -9.4321674e-05 -6.2887986e-05 -20.720272 0 Loop time of 1.48549 on 1 procs for 973 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 = -20.7184285913 -20.7202716347 -20.7202716347 Force two-norm initial, final = 0.253766 3.18406e-07 Force max component initial, final = 0.238224 1.95439e-07 Final line search alpha, max atom move = 1 1.95439e-07 Iterations, force evaluations = 973 1945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2425 | 1.2425 | 1.2425 | 0.0 | 83.64 Neigh | 0.030172 | 0.030172 | 0.030172 | 0.0 | 2.03 Comm | 0.055126 | 0.055126 | 0.055126 | 0.0 | 3.71 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.02 Modify | 0.0014203 | 0.0014203 | 0.0014203 | 0.0 | 0.10 Other | | 0.156 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54504 ave 54504 max 54504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54504 Ave neighs/atom = 469.862 Neighbor list builds = 31 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812823 -20.700591 -20.700591 76.759224 24.867728 -14.387894 219.79784 -20.700591 0 812900 -20.702972 -20.702972 2.7793738 6.7810012 -2.4828226 4.0399427 -20.702972 0 813000 -20.703 -20.703 0.57768044 -0.044547424 1.0691875 0.70840123 -20.703 0 813100 -20.703001 -20.703001 -0.051395775 -0.32002816 -0.066456227 0.23229707 -20.703001 0 813200 -20.703001 -20.703001 0.019183249 -0.04936482 0.040636827 0.066277739 -20.703001 0 813300 -20.703001 -20.703001 0.0074685033 0.0054642637 0.012628934 0.004312312 -20.703001 0 813400 -20.703001 -20.703001 -0.001557032 -0.00096768744 -0.002205598 -0.0014978106 -20.703001 0 813500 -20.703001 -20.703001 0.00017742848 7.0471823e-05 0.00023924319 0.00022257042 -20.703001 0 813600 -20.703001 -20.703001 -3.3927521e-06 9.5333214e-06 3.5452419e-05 -5.5163996e-05 -20.703001 0 813700 -20.703001 -20.703001 1.5593111e-08 2.5098073e-08 1.4953536e-08 6.727724e-09 -20.703001 0 813747 -20.703001 -20.703001 3.6111807e-09 2.0204187e-08 2.4065698e-09 -1.1777214e-08 -20.703001 0 Loop time of 1.37307 on 1 procs for 924 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 = -20.700591202 -20.7030011436 -20.7030011436 Force two-norm initial, final = 0.293211 3.00704e-11 Force max component initial, final = 0.279776 2.57351e-11 Final line search alpha, max atom move = 1 2.57351e-11 Iterations, force evaluations = 924 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1359 | 1.1359 | 1.1359 | 0.0 | 82.73 Neigh | 0.047512 | 0.047512 | 0.047512 | 0.0 | 3.46 Comm | 0.050627 | 0.050627 | 0.050627 | 0.0 | 3.69 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.08 Other | | 0.1376 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54485 ave 54485 max 54485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54485 Ave neighs/atom = 469.698 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 : 813747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813747 -20.683015 -20.683015 78.746015 13.878895 -8.2211142 230.58026 -20.683015 0 813800 -20.685475 -20.685475 2.4852721 -7.2971518 8.9684717 5.7844964 -20.685475 0 813900 -20.685572 -20.685572 -0.061417217 0.23356032 -0.60694706 0.18913508 -20.685572 0 814000 -20.685572 -20.685572 0.11398835 0.43573854 -0.042518498 -0.051254989 -20.685572 0 814100 -20.685573 -20.685573 0.014246694 0.1121466 0.24117239 -0.31057892 -20.685573 0 814200 -20.685573 -20.685573 0.018744668 0.012031135 0.032572734 0.011630137 -20.685573 0 814300 -20.685573 -20.685573 -0.012927952 -0.0056474442 -0.019257391 -0.013879022 -20.685573 0 814365 -20.685573 -20.685573 -0.0057137953 -0.0073123209 -0.0083846062 -0.0014444588 -20.685573 0 Loop time of 0.939705 on 1 procs for 618 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 = -20.6830150061 -20.6855726125 -20.6855726125 Force two-norm initial, final = 0.305671 1.5268e-05 Force max component initial, final = 0.293674 1.06852e-05 Final line search alpha, max atom move = 1 1.06852e-05 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76261 | 0.76261 | 0.76261 | 0.0 | 81.15 Neigh | 0.047345 | 0.047345 | 0.047345 | 0.0 | 5.04 Comm | 0.035719 | 0.035719 | 0.035719 | 0.0 | 3.80 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.09 Other | | 0.09305 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54481 ave 54481 max 54481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54481 Ave neighs/atom = 469.664 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814365 -20.666714 -20.666714 75.266086 5.4285299 -4.5462633 224.91599 -20.666714 0 814400 -20.668948 -20.668948 17.282869 16.384781 4.3830189 31.080807 -20.668948 0 814500 -20.669098 -20.669098 -0.0083152187 -0.013722706 0.18728616 -0.19850911 -20.669098 0 814600 -20.6691 -20.6691 -0.066129863 0.013517495 -0.22287977 0.010972684 -20.6691 0 814700 -20.6691 -20.6691 -0.16707738 -0.095929355 -0.30629105 -0.099011735 -20.6691 0 814800 -20.6691 -20.6691 0.037859975 0.052056432 0.0046976918 0.056825801 -20.6691 0 814900 -20.6691 -20.6691 -0.0034431994 0.0012172503 -0.0093668617 -0.0021799869 -20.6691 0 815000 -20.6691 -20.6691 -1.5490996e-06 2.4773219e-05 7.0501929e-06 -3.6470711e-05 -20.6691 0 815100 -20.6691 -20.6691 -5.5776402e-06 -8.9191286e-06 -2.1836366e-06 -5.6301554e-06 -20.6691 0 815200 -20.6691 -20.6691 -1.1210512e-07 -1.9535251e-07 -9.4676875e-08 -4.6285976e-08 -20.6691 0 815215 -20.6691 -20.6691 4.7242981e-08 3.3598114e-07 -1.498496e-07 -4.4402601e-08 -20.6691 0 Loop time of 1.29062 on 1 procs for 850 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 = -20.6667137011 -20.6691000688 -20.6691000688 Force two-norm initial, final = 0.29744 4.76253e-10 Force max component initial, final = 0.286641 4.28505e-10 Final line search alpha, max atom move = 1 4.28505e-10 Iterations, force evaluations = 850 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.071 | 1.071 | 1.071 | 0.0 | 82.98 Neigh | 0.044271 | 0.044271 | 0.044271 | 0.0 | 3.43 Comm | 0.046956 | 0.046956 | 0.046956 | 0.0 | 3.64 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.02 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.08 Other | | 0.1271 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54460 ave 54460 max 54460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54460 Ave neighs/atom = 469.483 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 : 815215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815215 -20.652142 -20.652142 68.233484 -1.2414486 -2.1458357 208.08774 -20.652142 0 815300 -20.654152 -20.654152 -2.7011968 -9.3869274 9.7537876 -8.4704506 -20.654152 0 815400 -20.654179 -20.654179 0.0019769312 0.31583002 0.029676819 -0.33957604 -20.654179 0 815500 -20.654179 -20.654179 0.088322058 0.1725505 0.11842835 -0.026012675 -20.654179 0 815600 -20.654179 -20.654179 -0.015858512 -0.04382467 0.0032141399 -0.0069650068 -20.654179 0 815700 -20.654179 -20.654179 -0.019253427 0.0067381498 -0.054221512 -0.01027692 -20.654179 0 815800 -20.654179 -20.654179 -0.065603791 -0.045994875 -0.091911212 -0.058905286 -20.654179 0 815900 -20.654179 -20.654179 -0.012694604 -0.0059879622 -0.014357915 -0.017737936 -20.654179 0 816000 -20.654179 -20.654179 0.00016802842 -0.0026369879 0.00042649355 0.0027145796 -20.654179 0 816100 -20.654179 -20.654179 -0.00090192086 -0.0040405555 0.0029532115 -0.0016184186 -20.654179 0 816138 -20.654179 -20.654179 4.9926869e-05 -0.00075205968 -0.0005070123 0.0014088526 -20.654179 0 Loop time of 1.4211 on 1 procs for 923 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 = -20.6521422465 -20.6541792885 -20.6541792885 Force two-norm initial, final = 0.274987 2.27956e-06 Force max component initial, final = 0.265362 1.79657e-06 Final line search alpha, max atom move = 1 1.79657e-06 Iterations, force evaluations = 923 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.168 | 1.168 | 1.168 | 0.0 | 82.19 Neigh | 0.055703 | 0.055703 | 0.055703 | 0.0 | 3.92 Comm | 0.05339 | 0.05339 | 0.05339 | 0.0 | 3.76 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.001245 | 0.001245 | 0.001245 | 0.0 | 0.09 Other | | 0.1425 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54415 ave 54415 max 54415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54415 Ave neighs/atom = 469.095 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 : 816138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816138 -20.639444 -20.639444 60.440479 -4.6844921 -0.73203633 186.73796 -20.639444 0 816200 -20.641038 -20.641038 9.0262504 6.4171456 -2.9440155 23.605621 -20.641038 0 816300 -20.641074 -20.641074 -0.36168558 -0.34646397 -1.8387252 1.1001325 -20.641074 0 816400 -20.641077 -20.641077 0.91661097 0.034360618 1.2741974 1.4412749 -20.641077 0 816500 -20.641078 -20.641078 0.065451302 0.028848903 0.090501539 0.077003463 -20.641078 0 816600 -20.641078 -20.641078 0.0070044725 0.049962225 -0.06505708 0.036108272 -20.641078 0 816700 -20.641078 -20.641078 0.0018679461 -0.023068457 0.0029608124 0.025711483 -20.641078 0 816800 -20.641078 -20.641078 0.00055105462 -0.002842668 0.003613927 0.0008819049 -20.641078 0 816900 -20.641078 -20.641078 0.00032136812 -0.00023197754 -0.0012729115 0.0024689934 -20.641078 0 817000 -20.641078 -20.641078 0.00022752627 0.001220628 -0.0010481664 0.0005101172 -20.641078 0 817100 -20.641078 -20.641078 0.00010158151 0.00044035944 -0.0005572625 0.00042164759 -20.641078 0 817200 -20.641078 -20.641078 -7.7924351e-05 -9.1628826e-05 -6.0742539e-05 -8.1401688e-05 -20.641078 0 817300 -20.641078 -20.641078 6.715528e-07 2.6461785e-06 1.0403582e-06 -1.6718783e-06 -20.641078 0 817400 -20.641078 -20.641078 1.8385742e-09 -1.7562685e-09 -7.8474999e-11 7.350466e-09 -20.641078 0 817434 -20.641078 -20.641078 7.0176059e-10 -1.3042428e-08 3.7028635e-10 1.4777423e-08 -20.641078 0 Loop time of 1.91009 on 1 procs for 1296 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 = -20.6394438654 -20.641078373 -20.641078373 Force two-norm initial, final = 0.246697 2.53874e-11 Force max component initial, final = 0.238279 1.88558e-11 Final line search alpha, max atom move = 1 1.88558e-11 Iterations, force evaluations = 1296 2590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5961 | 1.5961 | 1.5961 | 0.0 | 83.56 Neigh | 0.047047 | 0.047047 | 0.047047 | 0.0 | 2.46 Comm | 0.071274 | 0.071274 | 0.071274 | 0.0 | 3.73 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.02 Modify | 0.0017462 | 0.0017462 | 0.0017462 | 0.0 | 0.09 Other | | 0.1935 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54319 ave 54319 max 54319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54319 Ave neighs/atom = 468.267 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 : 817434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817434 -20.64056 -20.64056 2.1498365 0.47832339 -0.7783171 6.7495031 -20.64056 0 817500 -20.640563 -20.640563 0.031676615 0.013570552 0.032683652 0.048775641 -20.640563 0 817600 -20.640563 -20.640563 0.0021481749 0.0015333926 0.00035352219 0.00455761 -20.640563 0 817634 -20.640563 -20.640563 0.00017569449 0.00035388478 -5.6924476e-05 0.00023012316 -20.640563 0 Loop time of 0.291917 on 1 procs for 200 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 = -20.6405601069 -20.6405625397 -20.6405625397 Force two-norm initial, final = 0.00898706 1.24022e-06 Force max component initial, final = 0.0086172 4.5182e-07 Final line search alpha, max atom move = 1 4.5182e-07 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24928 | 0.24928 | 0.24928 | 0.0 | 85.40 Neigh | 0.0017612 | 0.0017612 | 0.0017612 | 0.0 | 0.60 Comm | 0.010674 | 0.010674 | 0.010674 | 0.0 | 3.66 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.09 Other | | 0.02986 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54343 ave 54343 max 54343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54343 Ave neighs/atom = 468.474 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 : 817634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817634 -20.628087 -20.628087 52.115437 -6.9307145 0.018462252 163.25856 -20.628087 0 817700 -20.629304 -20.629304 1.9546643 -0.94851836 -3.60127 10.413781 -20.629304 0 817800 -20.629337 -20.629337 -0.085493306 -0.078893637 0.014911233 -0.19249751 -20.629337 0 817900 -20.629337 -20.629337 0.063214516 0.31032999 0.13882778 -0.25951422 -20.629337 0 818000 -20.629337 -20.629337 0.0012094822 0.014316408 -0.0099984977 -0.0006894634 -20.629337 0 818100 -20.629337 -20.629337 0.0022082833 0.001416725 0.0012595541 0.0039485707 -20.629337 0 818135 -20.629337 -20.629337 -0.0030280884 -0.00078764374 -0.0070407067 -0.0012559149 -20.629337 0 Loop time of 0.77081 on 1 procs for 501 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 = -20.6280870367 -20.6293369167 -20.6293369167 Force two-norm initial, final = 0.215669 9.28739e-06 Force max component initial, final = 0.208439 8.99317e-06 Final line search alpha, max atom move = 1 8.99317e-06 Iterations, force evaluations = 501 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62517 | 0.62517 | 0.62517 | 0.0 | 81.11 Neigh | 0.037125 | 0.037125 | 0.037125 | 0.0 | 4.82 Comm | 0.029527 | 0.029527 | 0.029527 | 0.0 | 3.83 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.08 Other | | 0.0782 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54262 ave 54262 max 54262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54262 Ave neighs/atom = 467.776 Neighbor list builds = 31 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818135 -20.619033 -20.619033 43.375974 -7.8521057 0.41790479 137.56212 -20.619033 0 818200 -20.619902 -20.619902 -1.5859166 -0.046294895 -1.0500691 -3.661386 -20.619902 0 818300 -20.619933 -20.619933 -0.304896 -0.24907464 -0.24290451 -0.42270885 -20.619933 0 818400 -20.619934 -20.619934 0.16509938 0.056988922 0.13749493 0.30081428 -20.619934 0 818500 -20.619934 -20.619934 0.06880534 -0.027538566 0.096567976 0.13738661 -20.619934 0 818600 -20.619934 -20.619934 0.037614967 0.061486139 0.033490204 0.017868559 -20.619934 0 818700 -20.619934 -20.619934 -0.012620222 -0.0036296871 -0.0038835349 -0.030347445 -20.619934 0 818800 -20.619934 -20.619934 -0.00086266012 -0.0028562035 -0.0018246534 0.0020928766 -20.619934 0 818900 -20.619934 -20.619934 -0.00011991443 0.0011388844 0.00089906026 -0.002397688 -20.619934 0 819000 -20.619934 -20.619934 0.00022612149 -0.00016771901 -0.000435084 0.0012811675 -20.619934 0 819100 -20.619934 -20.619934 -4.3838697e-05 0.00019003959 8.2665287e-05 -0.00040422097 -20.619934 0 819200 -20.619934 -20.619934 -0.00016680129 -9.9708869e-05 -0.00023383972 -0.00016685528 -20.619934 0 819300 -20.619934 -20.619934 -2.9361357e-06 -1.5187e-06 -4.7405374e-06 -2.5491698e-06 -20.619934 0 819400 -20.619934 -20.619934 -2.499743e-08 -4.3805681e-08 -1.1601424e-08 -1.9585184e-08 -20.619934 0 819422 -20.619934 -20.619934 -5.5338895e-10 -2.1063832e-09 -2.4015127e-09 2.847729e-09 -20.619934 0 Loop time of 1.90357 on 1 procs for 1287 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 = -20.6190334741 -20.619934024 -20.619934024 Force two-norm initial, final = 0.181843 8.09482e-12 Force max component initial, final = 0.175719 3.63764e-12 Final line search alpha, max atom move = 1 3.63764e-12 Iterations, force evaluations = 1287 2571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5991 | 1.5991 | 1.5991 | 0.0 | 84.00 Neigh | 0.033118 | 0.033118 | 0.033118 | 0.0 | 1.74 Comm | 0.069691 | 0.069691 | 0.069691 | 0.0 | 3.66 Output | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.02 Modify | 0.0016291 | 0.0016291 | 0.0016291 | 0.0 | 0.09 Other | | 0.1996 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54231 ave 54231 max 54231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54231 Ave neighs/atom = 467.509 Neighbor list builds = 31 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 : 819422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819422 -20.611648 -20.611648 34.898236 -8.2590174 0.22761758 112.72611 -20.611648 0 819500 -20.612257 -20.612257 1.8898116 0.73544365 5.04063 -0.10663882 -20.612257 0 819600 -20.612261 -20.612261 -0.010826713 -0.12045865 0.075280487 0.012698019 -20.612261 0 819700 -20.612261 -20.612261 -0.022267587 0.075235354 -0.066549999 -0.075488115 -20.612261 0 819800 -20.612261 -20.612261 -0.021663199 -0.01517327 -0.027437772 -0.022378555 -20.612261 0 819900 -20.612261 -20.612261 0.014960492 0.012960704 0.014638912 0.017281859 -20.612261 0 820000 -20.612261 -20.612261 -0.00091845391 -0.00097917045 -0.00063953749 -0.0011366538 -20.612261 0 820100 -20.612261 -20.612261 1.1968319e-05 1.5234323e-05 4.4413357e-06 1.6229299e-05 -20.612261 0 820128 -20.612261 -20.612261 -4.2132203e-09 9.2713717e-09 -3.8737372e-08 1.682634e-08 -20.612261 0 Loop time of 1.05255 on 1 procs for 706 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 = -20.6116481279 -20.6122613329 -20.6122613329 Force two-norm initial, final = 0.149141 4.46977e-09 Force max component initial, final = 0.144056 1.1792e-09 Final line search alpha, max atom move = 0.5 5.89598e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87967 | 0.87967 | 0.87967 | 0.0 | 83.57 Neigh | 0.025496 | 0.025496 | 0.025496 | 0.0 | 2.42 Comm | 0.038871 | 0.038871 | 0.038871 | 0.0 | 3.69 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.08 Other | | 0.1075 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54182 ave 54182 max 54182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54182 Ave neighs/atom = 467.086 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 : 820128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820128 -20.605838 -20.605838 27.187113 -7.4191348 0.12155292 88.85892 -20.605838 0 820200 -20.606221 -20.606221 -0.99483414 -0.16816005 -1.5855882 -1.2307541 -20.606221 0 820300 -20.606224 -20.606224 0.18257673 0.24571635 0.084541338 0.21747251 -20.606224 0 820400 -20.606224 -20.606224 0.26705016 0.55814307 -0.059115145 0.30212256 -20.606224 0 820500 -20.606224 -20.606224 0.0095126928 0.04843463 -0.083304371 0.06340782 -20.606224 0 820600 -20.606224 -20.606224 -0.00011783387 -0.00010850829 0.0018044288 -0.0020494221 -20.606224 0 820700 -20.606224 -20.606224 -2.8913415e-05 4.8889939e-06 -3.7477795e-05 -5.4151445e-05 -20.606224 0 820800 -20.606224 -20.606224 -5.367128e-08 -7.3562899e-08 -7.3165445e-07 6.4420351e-07 -20.606224 0 820900 -20.606224 -20.606224 -5.8189357e-09 -6.5927138e-09 -6.1179177e-09 -4.7461756e-09 -20.606224 0 820947 -20.606224 -20.606224 5.5663429e-10 1.7663552e-09 1.5067279e-09 -1.6031802e-09 -20.606224 0 Loop time of 1.24464 on 1 procs for 819 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 = -20.6058376674 -20.6062244359 -20.6062244359 Force two-norm initial, final = 0.117638 3.90232e-12 Force max component initial, final = 0.113596 2.2588e-12 Final line search alpha, max atom move = 1 2.2588e-12 Iterations, force evaluations = 819 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0441 | 1.0441 | 1.0441 | 0.0 | 83.89 Neigh | 0.023267 | 0.023267 | 0.023267 | 0.0 | 1.87 Comm | 0.046271 | 0.046271 | 0.046271 | 0.0 | 3.72 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.08 Other | | 0.1298 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54204 ave 54204 max 54204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54204 Ave neighs/atom = 467.276 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 : 820947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820947 -20.601521 -20.601521 20.10132 -5.6940642 0.44367567 65.554348 -20.601521 0 821000 -20.601734 -20.601734 -2.2583742 -0.99307623 -5.9618388 0.17979238 -20.601734 0 821100 -20.601737 -20.601737 -0.2792077 -0.32515607 -0.16914568 -0.34332137 -20.601737 0 821200 -20.601737 -20.601737 0.0041633947 0.0048821419 -0.020274022 0.027882065 -20.601737 0 821300 -20.601737 -20.601737 0.0001549195 0.00044409515 0.00011265609 -9.199275e-05 -20.601737 0 821302 -20.601737 -20.601737 -2.1076436e-07 -1.0342402e-06 8.78719e-09 3.9315994e-07 -20.601737 0 Loop time of 0.536203 on 1 procs for 355 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6015208361 -20.6017373654 -20.6017373654 Force two-norm initial, final = 0.0868431 6.69367e-08 Force max component initial, final = 0.083828 1.51506e-08 Final line search alpha, max atom move = 0.5 7.57532e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44358 | 0.44358 | 0.44358 | 0.0 | 82.73 Neigh | 0.018504 | 0.018504 | 0.018504 | 0.0 | 3.45 Comm | 0.019775 | 0.019775 | 0.019775 | 0.0 | 3.69 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.08 Other | | 0.05383 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54158 ave 54158 max 54158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54158 Ave neighs/atom = 466.879 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 : 821302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821302 -20.598636 -20.598636 13.718673 -3.400195 0.43729836 44.118916 -20.598636 0 821400 -20.59873 -20.59873 1.7368044 2.9161906 1.5319174 0.76230506 -20.59873 0 821500 -20.598733 -20.598733 0.38291979 0.86788986 0.12044838 0.16042112 -20.598733 0 821600 -20.598734 -20.598734 0.32234563 0.40152991 0.020704214 0.54480277 -20.598734 0 821700 -20.598735 -20.598735 0.15226815 0.12000799 0.20612569 0.13067076 -20.598735 0 821800 -20.598735 -20.598735 -0.018748431 -0.023933366 -0.018258548 -0.014053379 -20.598735 0 821900 -20.598735 -20.598735 6.4791571e-05 0.00038745371 -9.4283502e-06 -0.00018365064 -20.598735 0 822000 -20.598735 -20.598735 5.0874441e-05 2.645181e-05 6.1408871e-05 6.4762644e-05 -20.598735 0 822029 -20.598735 -20.598735 -0.00012867805 -0.00011257387 -2.9889327e-06 -0.00027047134 -20.598735 0 Loop time of 1.11682 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 = energy tolerance Energy initial, next-to-last, final = -20.5986360474 -20.5987354263 -20.5987354263 Force two-norm initial, final = 0.0583873 3.82527e-07 Force max component initial, final = 0.0564296 3.45944e-07 Final line search alpha, max atom move = 1 3.45944e-07 Iterations, force evaluations = 727 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95336 | 0.95336 | 0.95336 | 0.0 | 85.36 Neigh | 0.008054 | 0.008054 | 0.008054 | 0.0 | 0.72 Comm | 0.040396 | 0.040396 | 0.040396 | 0.0 | 3.62 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.08 Other | | 0.1139 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54170 ave 54170 max 54170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54170 Ave neighs/atom = 466.983 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 : 822029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822029 -20.59714 -20.59714 6.8606872 -1.9586729 0.1037198 22.437015 -20.59714 0 822100 -20.597168 -20.597168 -0.46845522 -1.0350678 -0.80986341 0.43956558 -20.597168 0 822200 -20.597168 -20.597168 -0.031217768 -0.075089959 -0.040694811 0.022131467 -20.597168 0 822300 -20.597168 -20.597168 -0.060107179 -0.087976482 -0.061655736 -0.030689319 -20.597168 0 822400 -20.597168 -20.597168 0.017342764 0.021969706 0.009678702 0.020379885 -20.597168 0 822500 -20.597168 -20.597168 0.00073788856 -0.001789826 0.0037784043 0.00022508744 -20.597168 0 822574 -20.597168 -20.597168 1.7566264e-06 3.0844011e-06 -1.0589096e-05 1.2774574e-05 -20.597168 0 Loop time of 0.786912 on 1 procs for 545 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 = -20.5971401061 -20.5971679438 -20.5971679438 Force two-norm initial, final = 0.029784 2.48309e-08 Force max component initial, final = 0.028702 1.63416e-08 Final line search alpha, max atom move = 1 1.63416e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67378 | 0.67378 | 0.67378 | 0.0 | 85.62 Neigh | 0.0035741 | 0.0035741 | 0.0035741 | 0.0 | 0.45 Comm | 0.027738 | 0.027738 | 0.027738 | 0.0 | 3.52 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.08 Other | | 0.08109 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54167 ave 54167 max 54167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54167 Ave neighs/atom = 466.957 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 : 822574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822574 -20.597004 -20.597004 0.71221202 0.19195289 -0.37571487 2.320398 -20.597004 0 822600 -20.597006 -20.597006 -0.067088226 -0.035946041 0.23146003 -0.39677867 -20.597006 0 822700 -20.597006 -20.597006 -0.087333528 -0.10362485 0.070934357 -0.22931009 -20.597006 0 822800 -20.597006 -20.597006 0.018571656 0.019118831 0.014713724 0.021882414 -20.597006 0 822900 -20.597006 -20.597006 -0.0012234927 -0.0087721397 0.0013044887 0.003797173 -20.597006 0 823000 -20.597006 -20.597006 0.0014555079 0.0019008958 0.0039491344 -0.0014835065 -20.597006 0 823056 -20.597006 -20.597006 2.0932336e-05 6.001637e-05 1.9285995e-05 -1.6505357e-05 -20.597006 0 Loop time of 0.706451 on 1 procs for 482 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.5970042945 -20.5970063661 -20.5970063661 Force two-norm initial, final = 0.00361729 8.36638e-08 Force max component initial, final = 0.00296855 7.6781e-08 Final line search alpha, max atom move = 1 7.6781e-08 Iterations, force evaluations = 482 963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6059 | 0.6059 | 0.6059 | 0.0 | 85.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026071 | 0.026071 | 0.026071 | 0.0 | 3.69 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.09 Other | | 0.07367 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54168 ave 54168 max 54168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54168 Ave neighs/atom = 466.966 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 : 823056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823056 -20.598229 -20.598229 -5.5948948 1.4461419 -0.60982804 -17.620998 -20.598229 0 823100 -20.598246 -20.598246 0.78693994 0.62417496 1.2818028 0.45484204 -20.598246 0 823200 -20.598247 -20.598247 0.058693421 -0.13627217 0.36243635 -0.050083916 -20.598247 0 823300 -20.598247 -20.598247 -0.14340679 -0.011315887 -0.17190479 -0.2469997 -20.598247 0 823400 -20.598247 -20.598247 -0.00855867 0.0063310175 -0.078291244 0.046284216 -20.598247 0 823500 -20.598247 -20.598247 0.0011688489 -0.00066763455 0.0019303499 0.0022438313 -20.598247 0 823600 -20.598247 -20.598247 5.8204101e-05 0.00026817413 1.5955645e-05 -0.00010951747 -20.598247 0 823700 -20.598247 -20.598247 8.9761942e-05 -8.1704928e-05 0.00010101165 0.00024997911 -20.598247 0 823773 -20.598247 -20.598247 1.2960533e-06 1.6611998e-05 -3.2628113e-05 1.9904275e-05 -20.598247 0 Loop time of 1.08075 on 1 procs for 717 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 = -20.5982288807 -20.5982470784 -20.5982470784 Force two-norm initial, final = 0.0233958 1.004e-07 Force max component initial, final = 0.0225432 4.174e-08 Final line search alpha, max atom move = 1 4.174e-08 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92169 | 0.92169 | 0.92169 | 0.0 | 85.28 Neigh | 0.0036387 | 0.0036387 | 0.0036387 | 0.0 | 0.34 Comm | 0.040622 | 0.040622 | 0.040622 | 0.0 | 3.76 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.09 Other | | 0.1136 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54145 ave 54145 max 54145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54145 Ave neighs/atom = 466.767 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 : 823773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823773 -20.600839 -20.600839 -11.479424 2.9963952 -0.43942462 -36.995242 -20.600839 0 823800 -20.600908 -20.600908 2.0769235 1.8198244 -3.6659963 8.0769424 -20.600908 0 823900 -20.600915 -20.600915 -0.28594854 0.35631056 -0.37945186 -0.83470433 -20.600915 0 824000 -20.600915 -20.600915 0.0074995412 -0.014334275 0.071309692 -0.034476794 -20.600915 0 824100 -20.600915 -20.600915 0.0037018041 0.002124486 0.0076228892 0.0013580369 -20.600915 0 824200 -20.600915 -20.600915 -0.00096852689 -0.012284592 -0.0003094634 0.0096884752 -20.600915 0 824300 -20.600915 -20.600915 -0.00050347782 0.00068403734 -0.00012635835 -0.0020681125 -20.600915 0 824400 -20.600915 -20.600915 0.0022568692 0.0024160453 0.0017656801 0.0025888822 -20.600915 0 824500 -20.600915 -20.600915 -0.00040694789 -0.00044292879 -0.00056482042 -0.00021309446 -20.600915 0 824600 -20.600915 -20.600915 -1.1871658e-05 -1.580916e-05 -3.7912736e-05 1.8106923e-05 -20.600915 0 824700 -20.600915 -20.600915 -2.7270581e-06 -9.5305851e-06 -6.0545443e-06 7.4039551e-06 -20.600915 0 824800 -20.600915 -20.600915 -2.3627489e-07 -4.2615502e-07 4.4923245e-09 -2.8716197e-07 -20.600915 0 824836 -20.600915 -20.600915 4.7392872e-10 5.5741394e-10 7.0449982e-10 1.598724e-10 -20.600915 0 Loop time of 1.54878 on 1 procs for 1063 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 = -20.6008388344 -20.6009148234 -20.6009148234 Force two-norm initial, final = 0.0489899 1.61269e-11 Force max component initial, final = 0.0473263 3.16909e-12 Final line search alpha, max atom move = 0.5 1.58455e-12 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3188 | 1.3188 | 1.3188 | 0.0 | 85.15 Neigh | 0.012141 | 0.012141 | 0.012141 | 0.0 | 0.78 Comm | 0.056661 | 0.056661 | 0.056661 | 0.0 | 3.66 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.02 Modify | 0.0012755 | 0.0012755 | 0.0012755 | 0.0 | 0.08 Other | | 0.1596 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54138 ave 54138 max 54138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54138 Ave neighs/atom = 466.707 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 : 824836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824836 -20.604879 -20.604879 -17.326539 4.4872065 -0.55796269 -55.908861 -20.604879 0 824900 -20.605052 -20.605052 -0.30525304 -2.3740094 -2.6338853 4.0921356 -20.605052 0 825000 -20.605054 -20.605054 -0.22165844 -0.1055196 -0.26728049 -0.29217523 -20.605054 0 825100 -20.605055 -20.605055 0.039701322 -0.027962585 0.06722446 0.079842091 -20.605055 0 825200 -20.605055 -20.605055 0.0083957435 -0.07570044 0.048410533 0.052477137 -20.605055 0 825300 -20.605055 -20.605055 -0.018670164 -0.030336094 -0.010314691 -0.015359709 -20.605055 0 825400 -20.605055 -20.605055 -0.0011974121 -0.011986781 0.034132547 -0.025738002 -20.605055 0 825500 -20.605055 -20.605055 0.010709453 0.0056713431 0.018016213 0.008440804 -20.605055 0 825600 -20.605055 -20.605055 0.0029414915 0.0029686651 -0.00022108897 0.0060768984 -20.605055 0 825700 -20.605055 -20.605055 -0.0002564237 -0.00073928808 -0.00042666326 0.00039668025 -20.605055 0 825800 -20.605055 -20.605055 -0.00019550329 1.6131637e-05 -0.00024119876 -0.00036144275 -20.605055 0 825893 -20.605055 -20.605055 -2.9209204e-08 1.5067164e-07 -3.0636289e-07 6.8063638e-08 -20.605055 0 Loop time of 1.56719 on 1 procs for 1057 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6048786582 -20.6050545904 -20.6050545904 Force two-norm initial, final = 0.0740214 5.11222e-08 Force max component initial, final = 0.071512 1.44622e-08 Final line search alpha, max atom move = 0.5 7.23111e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.334 | 1.334 | 1.334 | 0.0 | 85.12 Neigh | 0.012775 | 0.012775 | 0.012775 | 0.0 | 0.82 Comm | 0.056714 | 0.056714 | 0.056714 | 0.0 | 3.62 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.02 Modify | 0.0012851 | 0.0012851 | 0.0012851 | 0.0 | 0.08 Other | | 0.1622 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54156 ave 54156 max 54156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54156 Ave neighs/atom = 466.862 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 : 825893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825893 -20.610406 -20.610406 -23.111698 5.8531047 -0.083355226 -75.104844 -20.610406 0 825900 -20.61062 -20.61062 1.1878395 1.5272409 -2.7311863 4.7674638 -20.61062 0 826000 -20.610725 -20.610725 -0.27809787 0.60833104 -1.343071 -0.099553687 -20.610725 0 826100 -20.610725 -20.610725 -0.25965295 -0.39014526 -0.12844282 -0.26037076 -20.610725 0 826200 -20.610725 -20.610725 -0.017512932 -0.019637851 -0.016533337 -0.016367608 -20.610725 0 826300 -20.610725 -20.610725 0.012017597 0.0061895852 -0.0072397013 0.037102906 -20.610725 0 826400 -20.610725 -20.610725 -0.006169092 -0.0059224409 -0.0061146033 -0.0064702317 -20.610725 0 826500 -20.610725 -20.610725 0.0001293373 0.00020129219 0.00030826833 -0.00012154864 -20.610725 0 826600 -20.610725 -20.610725 -4.3246105e-06 -4.24095e-06 -4.0319643e-06 -4.7009172e-06 -20.610725 0 826700 -20.610725 -20.610725 -4.1204621e-08 1.1962078e-05 7.3338065e-07 -1.2819072e-05 -20.610725 0 826800 -20.610725 -20.610725 -1.657678e-07 1.9511751e-06 -3.2965048e-07 -2.118828e-06 -20.610725 0 826900 -20.610725 -20.610725 1.3070915e-07 9.2521749e-07 1.3999174e-06 -1.9330074e-06 -20.610725 0 826932 -20.610725 -20.610725 -1.5588256e-06 -6.1023447e-07 -1.7800432e-07 -3.8882381e-06 -20.610725 0 Loop time of 1.57415 on 1 procs for 1039 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 = -20.6104057472 -20.610725374 -20.610725374 Force two-norm initial, final = 0.0993757 5.11721e-09 Force max component initial, final = 0.0960457 4.97234e-09 Final line search alpha, max atom move = 1 4.97234e-09 Iterations, force evaluations = 1039 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3204 | 1.3204 | 1.3204 | 0.0 | 83.88 Neigh | 0.030872 | 0.030872 | 0.030872 | 0.0 | 1.96 Comm | 0.059238 | 0.059238 | 0.059238 | 0.0 | 3.76 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.02 Modify | 0.0014067 | 0.0014067 | 0.0014067 | 0.0 | 0.09 Other | | 0.1619 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54177 ave 54177 max 54177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54177 Ave neighs/atom = 467.043 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 : 826932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826932 -20.617498 -20.617498 -29.070769 6.708687 -0.06156729 -93.859425 -20.617498 0 827000 -20.617997 -20.617997 -0.61528053 0.16294595 0.59394093 -2.6027285 -20.617997 0 827100 -20.618006 -20.618006 -0.61540056 -0.21336212 -0.69429656 -0.938543 -20.618006 0 827200 -20.618006 -20.618006 0.24024819 0.26317847 0.069633576 0.38793252 -20.618006 0 827300 -20.618006 -20.618006 -0.00015488111 -0.0003395791 -0.00015181228 2.6748053e-05 -20.618006 0 827400 -20.618006 -20.618006 0.00034698168 -0.0046730213 0.0064384145 -0.00072444818 -20.618006 0 827500 -20.618006 -20.618006 -0.0011446889 -0.0011181393 -0.001450306 -0.00086562144 -20.618006 0 827600 -20.618006 -20.618006 -8.1534039e-06 6.4673932e-05 -7.6539872e-05 -1.2594272e-05 -20.618006 0 827639 -20.618006 -20.618006 1.3150376e-07 6.337886e-07 -1.7365837e-07 -6.5618949e-08 -20.618006 0 Loop time of 1.01195 on 1 procs for 707 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6174976035 -20.618006211 -20.618006211 Force two-norm initial, final = 0.124139 2.3375e-08 Force max component initial, final = 0.119997 5.69712e-09 Final line search alpha, max atom move = 0.5 2.84856e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85235 | 0.85235 | 0.85235 | 0.0 | 84.23 Neigh | 0.020058 | 0.020058 | 0.020058 | 0.0 | 1.98 Comm | 0.037063 | 0.037063 | 0.037063 | 0.0 | 3.66 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.08 Other | | 0.1015 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54192 ave 54192 max 54192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54192 Ave neighs/atom = 467.172 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 : 827639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827639 -20.626251 -20.626251 -35.227712 6.756451 -0.10981115 -112.32977 -20.626251 0 827700 -20.626981 -20.626981 0.28782527 -0.28762462 3.3967092 -2.2456088 -20.626981 0 827800 -20.626995 -20.626995 0.58150991 0.35493678 0.39787241 0.99172053 -20.626995 0 827900 -20.626995 -20.626995 -0.10052035 0.057769072 -0.068157655 -0.29117245 -20.626995 0 828000 -20.626995 -20.626995 0.00032776765 -0.00058703085 -0.0016662611 0.0032365949 -20.626995 0 828051 -20.626995 -20.626995 2.1583363e-06 5.0192054e-05 1.5968586e-05 -5.9685631e-05 -20.626995 0 Loop time of 0.636184 on 1 procs for 412 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 = -20.6262514812 -20.6269949751 -20.6269949751 Force two-norm initial, final = 0.148483 1.63216e-07 Force max component initial, final = 0.143561 7.62802e-08 Final line search alpha, max atom move = 0.5 3.81401e-08 Iterations, force evaluations = 412 823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52016 | 0.52016 | 0.52016 | 0.0 | 81.76 Neigh | 0.026695 | 0.026695 | 0.026695 | 0.0 | 4.20 Comm | 0.024411 | 0.024411 | 0.024411 | 0.0 | 3.84 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.09 Other | | 0.06428 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54200 ave 54200 max 54200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54200 Ave neighs/atom = 467.241 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 : 828051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828051 -20.63676 -20.63676 -41.538671 5.9304404 -0.16014435 -130.38631 -20.63676 0 828100 -20.637723 -20.637723 3.7280432 0.85039184 4.7465985 5.5871394 -20.637723 0 828200 -20.637779 -20.637779 -1.5666137 1.0644204 -2.0231949 -3.7410665 -20.637779 0 828300 -20.637783 -20.637783 -0.56967429 -1.504003 -0.18164696 -0.023372864 -20.637783 0 828400 -20.637784 -20.637784 -0.13759519 0.44604965 -0.65668557 -0.20214964 -20.637784 0 828500 -20.637784 -20.637784 -0.023024171 -0.014489255 -0.043425883 -0.011157375 -20.637784 0 828600 -20.637785 -20.637785 -1.0391174e-06 -5.8188066e-07 -4.5869774e-05 4.3334302e-05 -20.637785 0 828700 -20.637785 -20.637785 7.2042995e-07 8.7229578e-07 6.3438817e-07 6.5460589e-07 -20.637785 0 828768 -20.637785 -20.637785 -2.639422e-08 -2.7760927e-08 -2.4383402e-08 -2.7038331e-08 -20.637785 0 Loop time of 1.11366 on 1 procs for 717 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 = -20.6367604848 -20.637784502 -20.637784502 Force two-norm initial, final = 0.172254 1.10144e-10 Force max component initial, final = 0.16657 3.54457e-11 Final line search alpha, max atom move = 0.5 1.77228e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9128 | 0.9128 | 0.9128 | 0.0 | 81.96 Neigh | 0.045202 | 0.045202 | 0.045202 | 0.0 | 4.06 Comm | 0.041942 | 0.041942 | 0.041942 | 0.0 | 3.77 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.09 Other | | 0.1125 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54236 ave 54236 max 54236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54236 Ave neighs/atom = 467.552 Neighbor list builds = 45 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828768 -20.649098 -20.649098 -47.765516 4.1068967 0.42393699 -147.82738 -20.649098 0 828800 -20.650303 -20.650303 6.3617523 4.3521618 -8.7949261 23.528021 -20.650303 0 828900 -20.650433 -20.650433 0.62575181 0.81718523 0.5770858 0.48298441 -20.650433 0 829000 -20.65044 -20.65044 0.28481574 0.031435319 0.4130717 0.40994021 -20.65044 0 829100 -20.65044 -20.65044 0.025804463 0.0085916533 0.043623148 0.025198587 -20.65044 0 829200 -20.65044 -20.65044 -0.0033856924 -0.0054482052 -0.0055348497 0.00082597758 -20.65044 0 829300 -20.65044 -20.65044 -0.00099427649 -0.0026674636 -0.00037869568 6.3329857e-05 -20.65044 0 829400 -20.65044 -20.65044 -9.8158059e-05 -5.7716874e-05 -5.0715093e-05 -0.00018604221 -20.65044 0 829468 -20.65044 -20.65044 -0.00037620261 2.4473175e-06 -0.00027372258 -0.00085733256 -20.65044 0 Loop time of 1.08773 on 1 procs for 700 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 = -20.6490984494 -20.6504403217 -20.6504403217 Force two-norm initial, final = 0.195194 1.15997e-06 Force max component initial, final = 0.18876 1.09474e-06 Final line search alpha, max atom move = 1 1.09474e-06 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87042 | 0.87042 | 0.87042 | 0.0 | 80.02 Neigh | 0.06843 | 0.06843 | 0.06843 | 0.0 | 6.29 Comm | 0.041195 | 0.041195 | 0.041195 | 0.0 | 3.79 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.08 Other | | 0.1067 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54252 ave 54252 max 54252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54252 Ave neighs/atom = 467.69 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829468 -20.663266 -20.663266 -53.638037 1.105477 1.0867694 -163.10636 -20.663266 0 829500 -20.664805 -20.664805 2.1005613 -5.7730351 15.14272 -3.0680007 -20.664805 0 829600 -20.66494 -20.66494 0.38061522 0.22775275 0.60089304 0.31319988 -20.66494 0 829700 -20.664942 -20.664942 -0.0077900025 -0.41334867 0.43932076 -0.0493421 -20.664942 0 829800 -20.664942 -20.664942 -0.027340539 -0.073242728 -0.0065235356 -0.0022553542 -20.664942 0 829900 -20.664942 -20.664942 -0.00040980534 -0.010118 0.0090854336 -0.00019684916 -20.664942 0 830000 -20.664942 -20.664942 -6.5663654e-06 -6.4999414e-05 -0.00012589812 0.00017119844 -20.664942 0 830100 -20.664942 -20.664942 -2.1452902e-07 6.6549995e-07 -6.6325758e-07 -6.4582941e-07 -20.664942 0 830101 -20.664942 -20.664942 -2.1452902e-07 6.6549995e-07 -6.6325758e-07 -6.4582941e-07 -20.664942 0 Loop time of 1.00091 on 1 procs for 633 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 = -20.663266339 -20.664942304 -20.664942304 Force two-norm initial, final = 0.215375 4.39868e-09 Force max component initial, final = 0.208157 9.81624e-10 Final line search alpha, max atom move = 0.5 4.90812e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81243 | 0.81243 | 0.81243 | 0.0 | 81.17 Neigh | 0.043057 | 0.043057 | 0.043057 | 0.0 | 4.30 Comm | 0.039498 | 0.039498 | 0.039498 | 0.0 | 3.95 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.09 Other | | 0.1048 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54316 ave 54316 max 54316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54316 Ave neighs/atom = 468.241 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 : 830101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830101 -20.679137 -20.679137 -58.302287 -3.1533072 2.9143035 -174.66786 -20.679137 0 830200 -20.681098 -20.681098 0.089421876 -1.577676 0.31806351 1.5278781 -20.681098 0 830300 -20.681109 -20.681109 -0.027346699 0.10110936 -0.097643393 -0.085506062 -20.681109 0 830400 -20.681109 -20.681109 -0.028420526 -0.02248457 -0.032298497 -0.030478511 -20.681109 0 830500 -20.681109 -20.681109 -0.0011261811 -0.0015596124 0.00016063528 -0.0019795663 -20.681109 0 830510 -20.681109 -20.681109 -0.0053945873 -0.001763572 -0.0022960046 -0.012124185 -20.681109 0 Loop time of 0.644338 on 1 procs for 409 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 = -20.679136586 -20.6811090979 -20.6811090979 Force two-norm initial, final = 0.230823 1.62681e-05 Force max component initial, final = 0.222779 1.54644e-05 Final line search alpha, max atom move = 1 1.54644e-05 Iterations, force evaluations = 409 817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50619 | 0.50619 | 0.50619 | 0.0 | 78.56 Neigh | 0.052482 | 0.052482 | 0.052482 | 0.0 | 8.15 Comm | 0.024066 | 0.024066 | 0.024066 | 0.0 | 3.73 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.07 Other | | 0.06104 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54370 ave 54370 max 54370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54370 Ave neighs/atom = 468.707 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830510 -20.696284 -20.696284 -61.331271 -9.0518635 5.7572982 -180.69925 -20.696284 0 830600 -20.698416 -20.698416 5.372793 6.5347038 0.49078873 9.0928865 -20.698416 0 830700 -20.698447 -20.698447 0.29569384 0.10756297 0.11037086 0.66914767 -20.698447 0 830800 -20.698447 -20.698447 0.072127822 0.1317599 0.068778571 0.015844999 -20.698447 0 830900 -20.698447 -20.698447 -0.041353414 -0.041854296 -0.018540086 -0.06366586 -20.698447 0 830934 -20.698447 -20.698447 0.000409569 0.0026766125 -0.0022213645 0.00077345895 -20.698447 0 Loop time of 0.666091 on 1 procs for 424 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 = -20.6962841455 -20.6984472218 -20.6984472218 Force two-norm initial, final = 0.239252 4.57588e-06 Force max component initial, final = 0.230326 3.40914e-06 Final line search alpha, max atom move = 1 3.40914e-06 Iterations, force evaluations = 424 847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53143 | 0.53143 | 0.53143 | 0.0 | 79.78 Neigh | 0.044343 | 0.044343 | 0.044343 | 0.0 | 6.66 Comm | 0.025096 | 0.025096 | 0.025096 | 0.0 | 3.77 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.08 Other | | 0.06457 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54433 ave 54433 max 54433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54433 Ave neighs/atom = 469.25 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 : 830934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830934 -20.713869 -20.713869 -61.954641 -16.985371 9.6569696 -178.53552 -20.713869 0 831000 -20.715958 -20.715958 -5.1920518 -17.975523 -2.2037325 4.6030999 -20.715958 0 831100 -20.716006 -20.716006 -0.57737329 -0.79650701 0.020790744 -0.95640359 -20.716006 0 831200 -20.716008 -20.716008 -0.30335257 -0.27196587 -0.15337948 -0.48471235 -20.716008 0 831300 -20.716008 -20.716008 0.015863696 0.015801101 0.020419065 0.011370923 -20.716008 0 831400 -20.716008 -20.716008 -0.0054733205 -0.0064655871 -0.0056575004 -0.0042968739 -20.716008 0 831500 -20.716008 -20.716008 0.0043638127 0.0016508492 -0.00017179618 0.011612385 -20.716008 0 831600 -20.716008 -20.716008 0.0013068155 0.0013699829 0.0018138108 0.00073665281 -20.716008 0 831657 -20.716008 -20.716008 -0.0020574995 -0.0018321185 -0.0023530644 -0.0019873157 -20.716008 0 Loop time of 1.14673 on 1 procs for 723 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 = -20.7138686385 -20.7160084051 -20.7160084051 Force two-norm initial, final = 0.237384 4.6003e-06 Force max component initial, final = 0.227423 2.99556e-06 Final line search alpha, max atom move = 1 2.99556e-06 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93199 | 0.93199 | 0.93199 | 0.0 | 81.27 Neigh | 0.054606 | 0.054606 | 0.054606 | 0.0 | 4.76 Comm | 0.043592 | 0.043592 | 0.043592 | 0.0 | 3.80 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.08 Other | | 0.1154 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54498 ave 54498 max 54498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54498 Ave neighs/atom = 469.81 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 : 831657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831657 -20.730482 -20.730482 -58.064612 -26.51313 15.750345 -163.43105 -20.730482 0 831700 -20.732144 -20.732144 -0.66457257 -0.70840712 4.0861821 -5.3714927 -20.732144 0 831800 -20.732269 -20.732269 1.2862072 -0.92231216 -0.81976929 5.6007031 -20.732269 0 831900 -20.732275 -20.732275 -0.34279785 -0.052020554 -0.59044871 -0.38592428 -20.732275 0 832000 -20.732277 -20.732277 0.0052194624 -0.048876639 0.053466659 0.011068367 -20.732277 0 832100 -20.732277 -20.732277 0.0047502008 0.024458101 -0.062846537 0.052639038 -20.732277 0 832200 -20.732277 -20.732277 0.0027386585 0.00091738022 -0.0023361021 0.0096346973 -20.732277 0 832237 -20.732277 -20.732277 -0.0043233075 -0.0059767344 -0.0018972092 -0.0050959789 -20.732277 0 Loop time of 0.940678 on 1 procs for 580 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7304821208 -20.732276613 -20.732276613 Force two-norm initial, final = 0.219681 1.04326e-05 Force max component initial, final = 0.208055 7.60412e-06 Final line search alpha, max atom move = 1 7.60412e-06 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75451 | 0.75451 | 0.75451 | 0.0 | 80.21 Neigh | 0.057966 | 0.057966 | 0.057966 | 0.0 | 6.16 Comm | 0.034915 | 0.034915 | 0.034915 | 0.0 | 3.71 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.08 Other | | 0.09237 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7779 ave 7779 max 7779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54546 ave 54546 max 54546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54546 Ave neighs/atom = 470.224 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832237 -20.744152 -20.744152 -47.490919 -37.195658 24.590106 -129.8672 -20.744152 0 832300 -20.745276 -20.745276 -5.242993 -7.116276 -16.660241 8.0475378 -20.745276 0 832400 -20.745298 -20.745298 -0.57794102 -0.69706857 -0.23592711 -0.80082739 -20.745298 0 832500 -20.745299 -20.745299 -0.094493587 0.3524062 -0.56277038 -0.073116573 -20.745299 0 832600 -20.745299 -20.745299 -0.030247276 0.028667999 0.013424953 -0.13283478 -20.745299 0 832700 -20.745299 -20.745299 0.00023192214 -0.00094033088 0.00078846007 0.00084763723 -20.745299 0 832755 -20.745299 -20.745299 -1.3858678e-05 3.5948181e-05 -4.1464105e-05 -3.6060111e-05 -20.745299 0 Loop time of 0.80133 on 1 procs for 518 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 = -20.7441524008 -20.7452992817 -20.7452992817 Force two-norm initial, final = 0.181057 1.36635e-07 Force max component initial, final = 0.165237 5.27267e-08 Final line search alpha, max atom move = 1 5.27267e-08 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64747 | 0.64747 | 0.64747 | 0.0 | 80.80 Neigh | 0.045675 | 0.045675 | 0.045675 | 0.0 | 5.70 Comm | 0.030349 | 0.030349 | 0.030349 | 0.0 | 3.79 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.08 Other | | 0.07704 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54554 ave 54554 max 54554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54554 Ave neighs/atom = 470.293 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 : 832755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832755 -20.752882 -20.752882 -30.33165 -44.439731 34.256416 -80.811635 -20.752882 0 832800 -20.753318 -20.753318 -0.54598276 -0.35563155 -0.59978735 -0.68252937 -20.753318 0 832900 -20.753337 -20.753337 0.79546354 1.4983478 -0.0067393939 0.89478227 -20.753337 0 833000 -20.753339 -20.753339 -0.20567609 -0.7534571 -0.097486214 0.23391503 -20.753339 0 833100 -20.753339 -20.753339 0.30684509 0.16173803 0.5274665 0.23133075 -20.753339 0 833200 -20.753339 -20.753339 -0.0019171911 0.011417891 -0.018026188 0.00085672349 -20.753339 0 833300 -20.753339 -20.753339 0.00042674095 -0.00010675444 0.00089320282 0.00049377448 -20.753339 0 833400 -20.753339 -20.753339 1.0437543e-05 3.8129635e-06 1.9592539e-05 7.9071259e-06 -20.753339 0 833467 -20.753339 -20.753339 -5.385223e-09 -8.3944974e-09 -9.4173778e-09 1.6562061e-09 -20.753339 0 Loop time of 1.08224 on 1 procs for 712 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 = -20.7528822815 -20.7533393883 -20.7533393883 Force two-norm initial, final = 0.128761 5.21297e-11 Force max component initial, final = 0.102779 1.43472e-11 Final line search alpha, max atom move = 0.5 7.17362e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90675 | 0.90675 | 0.90675 | 0.0 | 83.79 Neigh | 0.022298 | 0.022298 | 0.022298 | 0.0 | 2.06 Comm | 0.03938 | 0.03938 | 0.03938 | 0.0 | 3.64 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.0012369 | 0.0012369 | 0.0012369 | 0.0 | 0.11 Other | | 0.1124 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54328 ave 54328 max 54328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54328 Ave neighs/atom = 468.345 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 : 833467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833467 -20.755672 -20.755672 -8.9926102 -46.017661 43.163896 -24.124066 -20.755672 0 833500 -20.755737 -20.755737 -0.61664254 -3.0956018 1.5794635 -0.33378934 -20.755737 0 833600 -20.75574 -20.75574 -0.031742648 -0.13887963 -0.055895776 0.099547458 -20.75574 0 833700 -20.755741 -20.755741 0.05105015 0.02033824 -0.15058524 0.28339745 -20.755741 0 833800 -20.755741 -20.755741 -0.0080988829 -0.014078795 -0.010259228 4.1374758e-05 -20.755741 0 833900 -20.755741 -20.755741 -0.00019712975 -6.3199562e-05 -0.00017719991 -0.00035098978 -20.755741 0 834000 -20.755741 -20.755741 2.0980086e-08 3.979963e-08 8.7871604e-07 -8.5557541e-07 -20.755741 0 834100 -20.755741 -20.755741 -2.7969387e-09 -3.4938394e-09 -4.1219771e-09 -7.749995e-10 -20.755741 0 834200 -20.755741 -20.755741 1.1833856e-09 8.6763191e-11 2.0173042e-09 1.4460895e-09 -20.755741 0 834215 -20.755741 -20.755741 -1.7692267e-09 -4.1557135e-10 -4.300524e-09 -5.9158458e-10 -20.755741 0 Loop time of 1.12098 on 1 procs for 748 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 = -20.755671938 -20.755740811 -20.755740811 Force two-norm initial, final = 0.0865652 5.63666e-12 Force max component initial, final = 0.0585123 5.4663e-12 Final line search alpha, max atom move = 1 5.4663e-12 Iterations, force evaluations = 748 1495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95291 | 0.95291 | 0.95291 | 0.0 | 85.01 Neigh | 0.0064819 | 0.0064819 | 0.0064819 | 0.0 | 0.58 Comm | 0.041876 | 0.041876 | 0.041876 | 0.0 | 3.74 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.09 Other | | 0.1185 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54361 ave 54361 max 54361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54361 Ave neighs/atom = 468.629 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 : 834215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834215 -20.753232 -20.753232 9.6878844 -44.639514 48.040945 25.662223 -20.753232 0 834300 -20.753296 -20.753296 0.17404317 0.15139989 0.25189197 0.11883764 -20.753296 0 834400 -20.753296 -20.753296 -0.44118616 -0.4797152 -0.35452536 -0.48931792 -20.753296 0 834500 -20.753297 -20.753297 0.057025765 0.063411334 0.039980511 0.067685449 -20.753297 0 834600 -20.753297 -20.753297 -9.0113121e-05 -0.0011182604 0.0010267526 -0.00017883157 -20.753297 0 834700 -20.753297 -20.753297 0.00033876788 -0.00077425484 -0.00020235856 0.001992917 -20.753297 0 834800 -20.753297 -20.753297 -1.0631816e-06 -2.750078e-07 6.6232213e-06 -9.5377583e-06 -20.753297 0 834900 -20.753297 -20.753297 3.4714992e-08 -4.7841332e-07 2.4586637e-07 3.3669193e-07 -20.753297 0 834932 -20.753297 -20.753297 -2.4453896e-08 1.4003268e-07 3.2654547e-08 -2.4604891e-07 -20.753297 0 Loop time of 1.05482 on 1 procs for 717 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7532315975 -20.753296525 -20.753296525 Force two-norm initial, final = 0.0901745 3.66326e-10 Force max component initial, final = 0.0610806 3.12826e-10 Final line search alpha, max atom move = 1 3.12826e-10 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90289 | 0.90289 | 0.90289 | 0.0 | 85.60 Neigh | 0.0018051 | 0.0018051 | 0.0018051 | 0.0 | 0.17 Comm | 0.03846 | 0.03846 | 0.03846 | 0.0 | 3.65 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.09 Other | | 0.1106 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54289 ave 54289 max 54289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54289 Ave neighs/atom = 468.009 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 : 834932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834932 -20.747496 -20.747496 23.388384 -38.69111 48.528119 60.328142 -20.747496 0 835000 -20.74772 -20.74772 -0.97540164 -0.80388562 -1.3080231 -0.81429619 -20.74772 0 835100 -20.747724 -20.747724 0.11466101 0.68307742 -0.23610336 -0.10299101 -20.747724 0 835200 -20.747724 -20.747724 0.14792237 0.33587728 0.22496006 -0.11707023 -20.747724 0 835300 -20.747725 -20.747725 -0.0022696024 0.010243662 -0.013779209 -0.0032732605 -20.747725 0 835400 -20.747725 -20.747725 0.0013433219 0.034525528 -0.013403204 -0.017092359 -20.747725 0 835500 -20.747725 -20.747725 -0.0024300301 0.021839679 -0.0093821015 -0.019747668 -20.747725 0 835600 -20.747725 -20.747725 0.0003335358 -0.0055636947 0.0054725863 0.0010917158 -20.747725 0 835700 -20.747725 -20.747725 -0.0030812257 0.013164268 -0.011512245 -0.0108957 -20.747725 0 835800 -20.747725 -20.747725 -0.00020420068 -0.00043265369 -2.6813368e-05 -0.000153135 -20.747725 0 835900 -20.747725 -20.747725 -7.8668643e-06 -5.8065471e-06 -1.0824593e-05 -6.9694524e-06 -20.747725 0 835989 -20.747725 -20.747725 6.1619494e-09 -1.7648e-08 6.5868818e-10 3.547516e-08 -20.747725 0 Loop time of 1.54681 on 1 procs for 1057 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 = -20.7474960841 -20.7477248039 -20.7477248039 Force two-norm initial, final = 0.112344 1.07098e-09 Force max component initial, final = 0.0767084 2.7121e-10 Final line search alpha, max atom move = 0.5 1.35605e-10 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3141 | 1.3141 | 1.3141 | 0.0 | 84.96 Neigh | 0.011997 | 0.011997 | 0.011997 | 0.0 | 0.78 Comm | 0.057936 | 0.057936 | 0.057936 | 0.0 | 3.75 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.02 Modify | 0.0012915 | 0.0012915 | 0.0012915 | 0.0 | 0.08 Other | | 0.1612 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54348 ave 54348 max 54348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54348 Ave neighs/atom = 468.517 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 : 835989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835989 -20.740476 -20.740476 29.664654 -32.358343 44.5427 76.809606 -20.740476 0 836000 -20.740744 -20.740744 -21.135134 -40.655716 -25.737098 2.9874118 -20.740744 0 836100 -20.740813 -20.740813 -0.78773671 -0.57929325 -1.6435601 -0.14035677 -20.740813 0 836200 -20.740817 -20.740817 -0.49673931 -0.78951686 -0.91547013 0.21476905 -20.740817 0 836300 -20.740818 -20.740818 0.22344609 -0.04632439 0.82454569 -0.10788303 -20.740818 0 836400 -20.740819 -20.740819 -0.006318155 0.040377895 -0.10823867 0.048906309 -20.740819 0 836500 -20.740819 -20.740819 -4.1210585e-05 -0.00068167903 -0.00015853471 0.00071658199 -20.740819 0 836600 -20.740819 -20.740819 -2.3363033e-07 -2.8916242e-06 -6.917391e-07 2.8824723e-06 -20.740819 0 836700 -20.740819 -20.740819 1.9842401e-10 -8.9352521e-09 1.1408822e-08 -1.8782976e-09 -20.740819 0 836747 -20.740819 -20.740819 9.778445e-12 8.0778836e-11 2.4690024e-10 -2.9834374e-10 -20.740819 0 Loop time of 1.11993 on 1 procs for 758 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 = -20.7404757039 -20.7408187232 -20.7408187232 Force two-norm initial, final = 0.123428 1.84306e-12 Force max component initial, final = 0.0976818 4.09305e-13 Final line search alpha, max atom move = 0.5 2.04653e-13 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94887 | 0.94887 | 0.94887 | 0.0 | 84.73 Neigh | 0.013621 | 0.013621 | 0.013621 | 0.0 | 1.22 Comm | 0.042089 | 0.042089 | 0.042089 | 0.0 | 3.76 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.08 Other | | 0.1142 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54366 ave 54366 max 54366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54366 Ave neighs/atom = 468.672 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 : 836747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836747 -20.733601 -20.733601 29.157697 -26.371497 37.859031 75.985555 -20.733601 0 836800 -20.733928 -20.733928 1.5892788 0.43262164 2.7006062 1.6346084 -20.733928 0 836900 -20.733938 -20.733938 0.65179696 -0.12339555 0.9575811 1.1212053 -20.733938 0 837000 -20.733938 -20.733938 -0.18011373 -0.26111349 -0.18061394 -0.098613767 -20.733938 0 837100 -20.733938 -20.733938 0.0076912331 0.066775924 0.18301914 -0.22672136 -20.733938 0 837200 -20.733938 -20.733938 -0.001250061 0.0044151401 0.0071671026 -0.015332426 -20.733938 0 837300 -20.733938 -20.733938 0.0033713687 0.0021568328 -0.000753514 0.0087107874 -20.733938 0 837400 -20.733938 -20.733938 -0.010622562 -0.0092920763 -0.010091474 -0.012484135 -20.733938 0 837498 -20.733938 -20.733938 1.7560343e-05 -1.3693345e-05 6.1415115e-06 6.0232862e-05 -20.733938 0 Loop time of 1.15354 on 1 procs for 751 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 = -20.7336006005 -20.7339379866 -20.7339379866 Force two-norm initial, final = 0.116508 1.25552e-06 Force max component initial, final = 0.0966554 2.66119e-07 Final line search alpha, max atom move = 0.5 1.3306e-07 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96466 | 0.96466 | 0.96466 | 0.0 | 83.63 Neigh | 0.023557 | 0.023557 | 0.023557 | 0.0 | 2.04 Comm | 0.043617 | 0.043617 | 0.043617 | 0.0 | 3.78 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 0.10 Other | | 0.1203 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54382 ave 54382 max 54382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54382 Ave neighs/atom = 468.81 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 : 837498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837498 -20.727706 -20.727706 25.690582 -19.892451 30.022053 66.942144 -20.727706 0 837500 -20.727725 -20.727725 -0.047744152 9.2976574 1.8629886 -11.303878 -20.727725 0 837600 -20.727962 -20.727962 -0.32291873 -0.16556616 -0.65054716 -0.15264285 -20.727962 0 837700 -20.727962 -20.727962 0.13600275 0.23936981 0.044095637 0.12454279 -20.727962 0 837800 -20.727962 -20.727962 0.0011741721 0.0043401032 0.0034592198 -0.0042768068 -20.727962 0 837900 -20.727962 -20.727962 0.011110289 0.012689433 -0.0011141234 0.021755557 -20.727962 0 838000 -20.727962 -20.727962 3.1406887e-06 -3.3540722e-06 -1.0226212e-06 1.379876e-05 -20.727962 0 838100 -20.727962 -20.727962 -2.3918252e-07 -2.425747e-07 -4.7408869e-07 -8.8418219e-10 -20.727962 0 838200 -20.727962 -20.727962 -8.2827451e-09 -1.2806204e-08 1.9160983e-09 -1.395813e-08 -20.727962 0 838300 -20.727962 -20.727962 -3.270472e-10 1.0823191e-09 -5.3619847e-10 -1.5272623e-09 -20.727962 0 838355 -20.727962 -20.727962 -1.2372543e-09 -5.499256e-10 -1.8834243e-09 -1.2784129e-09 -20.727962 0 Loop time of 1.25723 on 1 procs for 857 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7277058398 -20.7279623705 -20.7279623705 Force two-norm initial, final = 0.0997451 3.05115e-12 Force max component initial, final = 0.0851712 2.39665e-12 Final line search alpha, max atom move = 1 2.39665e-12 Iterations, force evaluations = 857 1713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.061 | 1.061 | 1.061 | 0.0 | 84.39 Neigh | 0.020302 | 0.020302 | 0.020302 | 0.0 | 1.61 Comm | 0.045888 | 0.045888 | 0.045888 | 0.0 | 3.65 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.02 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.08 Other | | 0.1288 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54393 ave 54393 max 54393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54393 Ave neighs/atom = 468.905 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 : 838355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838355 -20.723239 -20.723239 19.484439 -13.756535 21.48189 50.727961 -20.723239 0 838400 -20.723383 -20.723383 -0.62119875 -0.47866786 -0.3463205 -1.0386079 -20.723383 0 838500 -20.72339 -20.72339 0.067405423 -0.18386249 0.36032269 0.025756074 -20.72339 0 838600 -20.72339 -20.72339 0.0039793282 -0.013544848 0.019977886 0.0055049459 -20.72339 0 838700 -20.72339 -20.72339 0.0014577302 0.0041955247 0.00046419394 -0.00028652799 -20.72339 0 838800 -20.72339 -20.72339 1.4187538e-05 -0.0005308304 -0.00044323954 0.0010166326 -20.72339 0 838900 -20.72339 -20.72339 0.00065601993 0.0010386217 0.00081062807 0.00011881005 -20.72339 0 839000 -20.72339 -20.72339 -1.5197423e-05 8.5318967e-05 8.1330823e-05 -0.00021224206 -20.72339 0 839072 -20.72339 -20.72339 2.0173574e-07 -1.6680939e-08 1.7266339e-07 4.4922478e-07 -20.72339 0 Loop time of 1.05356 on 1 procs for 717 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 = -20.7232389709 -20.7233896167 -20.7233896167 Force two-norm initial, final = 0.0746163 4.07841e-08 Force max component initial, final = 0.0645547 1.20465e-08 Final line search alpha, max atom move = 0.5 6.02325e-09 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89186 | 0.89186 | 0.89186 | 0.0 | 84.65 Neigh | 0.012783 | 0.012783 | 0.012783 | 0.0 | 1.21 Comm | 0.038712 | 0.038712 | 0.038712 | 0.0 | 3.67 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.09 Other | | 0.1091 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54386 ave 54386 max 54386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54386 Ave neighs/atom = 468.845 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 : 839072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839072 -20.720441 -20.720441 11.989546 -8.454098 12.6598 31.762935 -20.720441 0 839100 -20.720496 -20.720496 -1.6861969 -4.1282257 -1.0637633 0.13339825 -20.720496 0 839200 -20.720501 -20.720501 -0.33910333 -0.28030904 0.82707719 -1.5640781 -20.720501 0 839300 -20.720502 -20.720502 0.041290814 0.12483136 -0.031379016 0.030420094 -20.720502 0 839400 -20.720502 -20.720502 0.0011753418 0.14168697 -0.040862068 -0.097298878 -20.720502 0 839500 -20.720502 -20.720502 0.0034494477 0.0037603987 0.0020485728 0.0045393716 -20.720502 0 839600 -20.720502 -20.720502 -7.1855942e-05 -0.00012991676 2.2964011e-05 -0.00010861508 -20.720502 0 839700 -20.720502 -20.720502 1.1561482e-06 -2.496468e-06 3.5886507e-06 2.3762619e-06 -20.720502 0 839778 -20.720502 -20.720502 -6.6129008e-10 -6.7226744e-10 -2.1114651e-09 7.9986226e-10 -20.720502 0 Loop time of 1.06464 on 1 procs for 706 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 = -20.7204406073 -20.7205019801 -20.7205019801 Force two-norm initial, final = 0.0463608 1.29732e-10 Force max component initial, final = 0.0404267 3.10819e-11 Final line search alpha, max atom move = 0.5 1.5541e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90109 | 0.90109 | 0.90109 | 0.0 | 84.64 Neigh | 0.0092893 | 0.0092893 | 0.0092893 | 0.0 | 0.87 Comm | 0.040676 | 0.040676 | 0.040676 | 0.0 | 3.82 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.09 Other | | 0.1124 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54355 ave 54355 max 54355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54355 Ave neighs/atom = 468.578 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 : 839778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839778 -20.719419 -20.719419 4.3616233 -3.3325208 4.6112065 11.806184 -20.719419 0 839800 -20.719428 -20.719428 -0.31814518 -0.26997291 -0.5763639 -0.10809874 -20.719428 0 839900 -20.719429 -20.719429 0.071822793 0.030453618 0.023759179 0.16125558 -20.719429 0 840000 -20.719429 -20.719429 0.043428058 0.10769364 0.05359194 -0.031001407 -20.719429 0 840100 -20.719429 -20.719429 0.090278493 0.056558247 0.061134489 0.15314274 -20.719429 0 840200 -20.719429 -20.719429 0.0027854726 0.0014341695 0.0054217888 0.0015004595 -20.719429 0 840300 -20.719429 -20.719429 0.00042846982 0.0028966647 0.00015731866 -0.0017685739 -20.719429 0 840400 -20.719429 -20.719429 8.3645661e-05 8.5638956e-05 6.0049107e-05 0.00010524892 -20.719429 0 840500 -20.719429 -20.719429 -3.0335132e-06 2.0956475e-06 -1.2616551e-05 1.4203639e-06 -20.719429 0 840600 -20.719429 -20.719429 1.4271576e-08 -1.5874937e-07 1.0066143e-07 1.0090268e-07 -20.719429 0 840681 -20.719429 -20.719429 -1.7303158e-08 9.2786596e-09 -5.3738467e-08 -7.4496651e-09 -20.719429 0 Loop time of 1.32385 on 1 procs for 903 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 = -20.719418879 -20.7194292514 -20.7194292514 Force two-norm initial, final = 0.0173694 7.18474e-11 Force max component initial, final = 0.0150279 6.84051e-11 Final line search alpha, max atom move = 1 6.84051e-11 Iterations, force evaluations = 903 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.134 | 1.134 | 1.134 | 0.0 | 85.66 Neigh | 0.0045533 | 0.0045533 | 0.0045533 | 0.0 | 0.34 Comm | 0.047607 | 0.047607 | 0.047607 | 0.0 | 3.60 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.08 Other | | 0.1364 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54356 ave 54356 max 54356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54356 Ave neighs/atom = 468.586 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 : 840681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840681 -20.7202 -20.7202 -3.4831768 1.3314253 -3.3150763 -8.4658793 -20.7202 0 840700 -20.720205 -20.720205 -0.059865005 -0.11725691 0.48275391 -0.54509202 -20.720205 0 840800 -20.720206 -20.720206 0.19864082 0.086328638 0.75381879 -0.24422498 -20.720206 0 840900 -20.720206 -20.720206 0.26510877 0.22246214 0.19129967 0.3815645 -20.720206 0 841000 -20.720206 -20.720206 0.016680304 0.010437092 -0.055462635 0.095066454 -20.720206 0 841094 -20.720206 -20.720206 -0.0051750673 -0.0049499346 -0.0050372964 -0.0055379709 -20.720206 0 Loop time of 0.566915 on 1 procs for 413 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 = -20.7202000429 -20.7202058983 -20.7202058983 Force two-norm initial, final = 0.0122177 1.32371e-05 Force max component initial, final = 0.0107765 7.04948e-06 Final line search alpha, max atom move = 1 7.04948e-06 Iterations, force evaluations = 413 825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48564 | 0.48564 | 0.48564 | 0.0 | 85.66 Neigh | 0.0018611 | 0.0018611 | 0.0018611 | 0.0 | 0.33 Comm | 0.020648 | 0.020648 | 0.020648 | 0.0 | 3.64 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.09 Other | | 0.05816 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54311 ave 54311 max 54311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54311 Ave neighs/atom = 468.198 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 : 841094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841094 -20.722761 -20.722761 -10.315071 7.2456994 -10.764277 -27.426635 -20.722761 0 841100 -20.722793 -20.722793 -4.2463824 -2.3797184 -5.429914 -4.9295147 -20.722793 0 841200 -20.722808 -20.722808 0.030703429 0.71842001 0.30074151 -0.92705123 -20.722808 0 841300 -20.722808 -20.722808 0.026867703 -0.00042659388 0.053504807 0.027524894 -20.722808 0 841400 -20.722808 -20.722808 0.00094036381 0.0001862238 0.0027497917 -0.00011492401 -20.722808 0 841449 -20.722808 -20.722808 -4.7027575e-06 2.5295775e-05 1.4803678e-05 -5.4207725e-05 -20.722808 0 Loop time of 0.50948 on 1 procs for 355 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 = -20.7227612085 -20.7228083149 -20.7228083149 Force two-norm initial, final = 0.0399043 2.68491e-07 Force max component initial, final = 0.0349113 6.90018e-08 Final line search alpha, max atom move = 0.5 3.45009e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42892 | 0.42892 | 0.42892 | 0.0 | 84.19 Neigh | 0.010013 | 0.010013 | 0.010013 | 0.0 | 1.97 Comm | 0.018691 | 0.018691 | 0.018691 | 0.0 | 3.67 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.08 Other | | 0.05136 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54323 ave 54323 max 54323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54323 Ave neighs/atom = 468.302 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841449 -20.727005 -20.727005 -16.958495 12.421091 -18.291613 -45.004962 -20.727005 0 841500 -20.727127 -20.727127 -0.22587052 0.1928333 -0.35561848 -0.51482637 -20.727127 0 841600 -20.727131 -20.727131 -0.027829097 0.00015910702 -0.10729435 0.023647953 -20.727131 0 841700 -20.727131 -20.727131 -0.028767422 -0.065173899 -0.087883678 0.066755311 -20.727131 0 841800 -20.727131 -20.727131 -0.012874018 -0.010365356 -0.013980044 -0.014276654 -20.727131 0 841900 -20.727131 -20.727131 -3.054464e-07 -5.7427353e-07 -2.9467328e-05 2.9125262e-05 -20.727131 0 842000 -20.727131 -20.727131 2.3159176e-06 -5.5759294e-09 3.9112513e-06 3.0420773e-06 -20.727131 0 842068 -20.727131 -20.727131 3.8504421e-09 -1.2864526e-08 7.1829615e-09 1.7232891e-08 -20.727131 0 Loop time of 0.8896 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 = -20.7270053342 -20.7271312524 -20.7271312524 Force two-norm initial, final = 0.0658761 2.93766e-11 Force max component initial, final = 0.0572817 2.19343e-11 Final line search alpha, max atom move = 1 2.19343e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74807 | 0.74807 | 0.74807 | 0.0 | 84.09 Neigh | 0.017922 | 0.017922 | 0.017922 | 0.0 | 2.01 Comm | 0.032953 | 0.032953 | 0.032953 | 0.0 | 3.70 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.09 Other | | 0.08973 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54319 ave 54319 max 54319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54319 Ave neighs/atom = 468.267 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 : 842068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842068 -20.732712 -20.732712 -22.151575 17.799129 -25.382415 -58.87144 -20.732712 0 842100 -20.732913 -20.732913 2.3064751 3.1830534 0.51403551 3.2223364 -20.732913 0 842200 -20.732932 -20.732932 -2.4933797 -1.9554435 -3.4769694 -2.0477262 -20.732932 0 842300 -20.732934 -20.732934 0.42946743 0.19521742 0.36960569 0.72357919 -20.732934 0 842400 -20.732934 -20.732934 -0.13628623 -0.079713232 -0.12934835 -0.19979712 -20.732934 0 842500 -20.732934 -20.732934 -0.0073687846 -0.0019674901 -0.013219809 -0.0069190547 -20.732934 0 842600 -20.732934 -20.732934 -4.3667418e-05 -0.00018306174 2.4458786e-05 2.7600703e-05 -20.732934 0 842675 -20.732934 -20.732934 7.1867234e-05 -0.0004070802 0.00041753507 0.00020514683 -20.732934 0 Loop time of 0.895 on 1 procs for 607 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 = -20.732711671 -20.7329337135 -20.7329337135 Force two-norm initial, final = 0.0873877 7.89754e-07 Force max component initial, final = 0.07492 5.31284e-07 Final line search alpha, max atom move = 1 5.31284e-07 Iterations, force evaluations = 607 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74957 | 0.74957 | 0.74957 | 0.0 | 83.75 Neigh | 0.019281 | 0.019281 | 0.019281 | 0.0 | 2.15 Comm | 0.033181 | 0.033181 | 0.033181 | 0.0 | 3.71 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.09 Other | | 0.092 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54302 ave 54302 max 54302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54302 Ave neighs/atom = 468.121 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 : 842675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842675 -20.739451 -20.739451 -26.392575 22.871294 -32.389658 -69.65936 -20.739451 0 842700 -20.739731 -20.739731 1.5098526 -0.6367869 0.81587136 4.3504735 -20.739731 0 842800 -20.739758 -20.739758 -0.02564228 0.045823917 0.32876411 -0.45151487 -20.739758 0 842900 -20.739759 -20.739759 0.024512259 0.07461402 -0.0009651927 -0.00011204948 -20.739759 0 843000 -20.739759 -20.739759 0.0013085145 -0.0021370885 0.0028549205 0.0032077116 -20.739759 0 843030 -20.739759 -20.739759 -5.603427e-07 -5.7593558e-06 1.7510533e-05 -1.3432205e-05 -20.739759 0 Loop time of 0.537364 on 1 procs for 355 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 = -20.7394512857 -20.7397588471 -20.7397588471 Force two-norm initial, final = 0.105057 5.0868e-07 Force max component initial, final = 0.0886322 1.00235e-07 Final line search alpha, max atom move = 0.5 5.01174e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43077 | 0.43077 | 0.43077 | 0.0 | 80.16 Neigh | 0.031226 | 0.031226 | 0.031226 | 0.0 | 5.81 Comm | 0.020079 | 0.020079 | 0.020079 | 0.0 | 3.74 Output | 0.0026093 | 0.0026093 | 0.0026093 | 0.0 | 0.49 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.07 Other | | 0.05229 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54327 ave 54327 max 54327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54327 Ave neighs/atom = 468.336 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 : 843030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843030 -20.746474 -20.746474 -26.515243 29.125474 -38.739051 -69.932153 -20.746474 0 843100 -20.746796 -20.746796 -0.18122016 0.17438006 -0.66242051 -0.055620014 -20.746796 0 843200 -20.746799 -20.746799 -0.018223359 -0.11665074 0.14980999 -0.087829329 -20.746799 0 843300 -20.746799 -20.746799 -0.0054159689 -0.01486919 -0.0055428794 0.004164163 -20.746799 0 843400 -20.746799 -20.746799 -0.00037423434 -0.0024912259 -0.00030723247 0.0016757553 -20.746799 0 843500 -20.746799 -20.746799 -0.00021785533 9.9094581e-05 -0.00010627168 -0.00064638888 -20.746799 0 843600 -20.746799 -20.746799 4.5078096e-05 7.3362183e-05 3.1367907e-05 3.0504197e-05 -20.746799 0 843621 -20.746799 -20.746799 9.4311872e-06 -2.2064748e-05 1.6854726e-05 3.3503583e-05 -20.746799 0 Loop time of 0.885912 on 1 procs for 591 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 = -20.7464736756 -20.7467994689 -20.7467994689 Force two-norm initial, final = 0.111299 5.61377e-08 Force max component initial, final = 0.0889598 4.26219e-08 Final line search alpha, max atom move = 1 4.26219e-08 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74693 | 0.74693 | 0.74693 | 0.0 | 84.31 Neigh | 0.011742 | 0.011742 | 0.011742 | 0.0 | 1.33 Comm | 0.033594 | 0.033594 | 0.033594 | 0.0 | 3.79 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.10 Other | | 0.09254 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54337 ave 54337 max 54337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54337 Ave neighs/atom = 468.422 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 : 843621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843621 -20.752559 -20.752559 -22.935502 35.143833 -43.820407 -60.129931 -20.752559 0 843700 -20.752801 -20.752801 4.4649276 3.6826009 4.4538611 5.2583208 -20.752801 0 843800 -20.752804 -20.752804 -0.074262528 -0.036334436 -0.15855341 -0.027899736 -20.752804 0 843900 -20.752804 -20.752804 -0.12587713 -0.18187448 -0.07778462 -0.11797228 -20.752804 0 844000 -20.752804 -20.752804 0.00040106769 0.017765178 0.0001936448 -0.01675562 -20.752804 0 844100 -20.752804 -20.752804 0.0036796697 0.012279394 -0.0088720359 0.0076316506 -20.752804 0 844200 -20.752804 -20.752804 1.7570213e-05 -0.00014088434 -4.5036515e-05 0.0002386315 -20.752804 0 844300 -20.752804 -20.752804 -5.0408579e-06 -2.1538099e-05 -2.7526672e-06 9.1681927e-06 -20.752804 0 844331 -20.752804 -20.752804 -2.7494918e-08 2.6045265e-07 2.5609837e-07 -5.9903577e-07 -20.752804 0 Loop time of 1.00674 on 1 procs for 710 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 = -20.7525588465 -20.7528039709 -20.7528039709 Force two-norm initial, final = 0.107001 5.23117e-09 Force max component initial, final = 0.0764738 1.00775e-09 Final line search alpha, max atom move = 0.5 5.03875e-10 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84209 | 0.84209 | 0.84209 | 0.0 | 83.65 Neigh | 0.025511 | 0.025511 | 0.025511 | 0.0 | 2.53 Comm | 0.037711 | 0.037711 | 0.037711 | 0.0 | 3.75 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.09 Other | | 0.1003 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54361 ave 54361 max 54361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54361 Ave neighs/atom = 468.629 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 : 844331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844331 -20.755955 -20.755955 -12.192203 42.067795 -46.280438 -32.363967 -20.755955 0 844400 -20.756043 -20.756043 0.45295305 -1.2827369 2.1673922 0.4742039 -20.756043 0 844500 -20.756045 -20.756045 0.084995963 0.45775555 -0.62307912 0.42031146 -20.756045 0 844600 -20.756045 -20.756045 0.066586092 -0.39582106 -0.13042622 0.72600556 -20.756045 0 844700 -20.756045 -20.756045 -0.0029723496 -0.0049402452 -0.0050588428 0.0010820391 -20.756045 0 844800 -20.756045 -20.756045 3.0938303e-05 2.206921e-05 9.7912022e-05 -2.7166323e-05 -20.756045 0 844900 -20.756045 -20.756045 -2.7074098e-07 -1.3061715e-06 -2.9294938e-06 3.4234424e-06 -20.756045 0 845000 -20.756045 -20.756045 1.2005126e-08 8.6247306e-08 5.1891034e-09 -5.542103e-08 -20.756045 0 845048 -20.756045 -20.756045 -1.347634e-09 2.2169999e-09 3.7650966e-10 -6.6364117e-09 -20.756045 0 Loop time of 1.06866 on 1 procs for 717 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7559553223 -20.7560450068 -20.7560450068 Force two-norm initial, final = 0.0904484 1.08881e-10 Force max component initial, final = 0.0588491 2.63047e-11 Final line search alpha, max atom move = 0.5 1.31524e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91946 | 0.91946 | 0.91946 | 0.0 | 86.04 Neigh | 0.0037131 | 0.0037131 | 0.0037131 | 0.0 | 0.35 Comm | 0.038509 | 0.038509 | 0.038509 | 0.0 | 3.60 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0018985 | 0.0018985 | 0.0018985 | 0.0 | 0.18 Other | | 0.1049 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54393 ave 54393 max 54393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54393 Ave neighs/atom = 468.905 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 : 845048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845048 -20.754693 -20.754693 5.2048218 46.930391 -45.225361 13.909436 -20.754693 0 845100 -20.754735 -20.754735 0.20658343 0.3059143 0.065527908 0.24830809 -20.754735 0 845200 -20.754736 -20.754736 0.10742445 0.38976633 -0.10654729 0.03905431 -20.754736 0 845300 -20.754736 -20.754736 0.06501675 -0.032923178 0.058213353 0.16976007 -20.754736 0 845400 -20.754736 -20.754736 0.00081015597 -0.00046031987 -0.00010803279 0.0029988206 -20.754736 0 845500 -20.754736 -20.754736 -0.0093617767 -0.0079710582 -0.018343383 -0.0017708885 -20.754736 0 845600 -20.754736 -20.754736 -0.0012398994 0.0002062762 -0.0025143263 -0.0014116481 -20.754736 0 845700 -20.754736 -20.754736 -0.00049443874 -0.00029280599 0.0005298986 -0.0017204088 -20.754736 0 845800 -20.754736 -20.754736 -0.0018018159 -0.004019331 0.00031480757 -0.0017009242 -20.754736 0 845900 -20.754736 -20.754736 -1.2219286e-05 -4.4719184e-05 2.3138806e-05 -1.507748e-05 -20.754736 0 846000 -20.754736 -20.754736 1.6380835e-06 1.8564036e-06 3.3228838e-06 -2.6503701e-07 -20.754736 0 846100 -20.754736 -20.754736 3.6622224e-08 -4.4683003e-08 -9.2245592e-08 2.4679527e-07 -20.754736 0 846169 -20.754736 -20.754736 6.1750299e-09 1.8392208e-08 1.3752011e-08 -1.361913e-08 -20.754736 0 Loop time of 1.44572 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 = -20.7546930589 -20.75473588 -20.75473588 Force two-norm initial, final = 0.0851018 5.66892e-11 Force max component initial, final = 0.0596699 2.33797e-11 Final line search alpha, max atom move = 1 2.33797e-11 Iterations, force evaluations = 1121 2239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2442 | 1.2442 | 1.2442 | 0.0 | 86.06 Neigh | 0.00753 | 0.00753 | 0.00753 | 0.0 | 0.52 Comm | 0.051511 | 0.051511 | 0.051511 | 0.0 | 3.56 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.07 Other | | 0.1412 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54377 ave 54377 max 54377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54377 Ave neighs/atom = 468.767 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 : 846169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846169 -20.747451 -20.747451 27.996047 48.438732 -39.978418 75.527826 -20.747451 0 846200 -20.747793 -20.747793 2.1007153 0.10595293 3.7725628 2.4236302 -20.747793 0 846300 -20.747818 -20.747818 -1.1595949 -1.1435737 -0.22198292 -2.113228 -20.747818 0 846400 -20.747818 -20.747818 0.49023624 1.1370682 0.74411241 -0.41047188 -20.747818 0 846500 -20.747819 -20.747819 -0.47517357 -0.70706044 -0.26646013 -0.45200015 -20.747819 0 846600 -20.747819 -20.747819 -0.034437739 -0.0056746891 -0.064929775 -0.032708753 -20.747819 0 846700 -20.747819 -20.747819 -0.031100666 -0.043861902 -0.0015143143 -0.047925783 -20.747819 0 846800 -20.747819 -20.747819 -0.031386007 -0.0030438069 -0.036013621 -0.055100593 -20.747819 0 846900 -20.747819 -20.747819 0.0064463566 -0.011813227 0.013425935 0.017726362 -20.747819 0 847000 -20.747819 -20.747819 0.0019102212 -0.0053609579 -0.0070506779 0.018142299 -20.747819 0 847100 -20.747819 -20.747819 -0.00049591053 0.0019504254 -0.0072292512 0.0037910942 -20.747819 0 847200 -20.747819 -20.747819 -0.0011325706 -0.0031202559 -0.00014246921 -0.00013498676 -20.747819 0 847300 -20.747819 -20.747819 0.001165388 0.0006020266 0.0017465315 0.0011476058 -20.747819 0 847400 -20.747819 -20.747819 8.3045921e-05 0.00027314544 -9.2912362e-05 6.8904685e-05 -20.747819 0 847482 -20.747819 -20.747819 5.8223144e-05 0.00012865531 4.8532291e-05 -2.5181735e-06 -20.747819 0 Loop time of 1.67852 on 1 procs for 1313 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 = -20.7474510747 -20.747819377 -20.747819377 Force two-norm initial, final = 0.128284 1.76603e-07 Force max component initial, final = 0.096034 1.63589e-07 Final line search alpha, max atom move = 1 1.63589e-07 Iterations, force evaluations = 1313 2624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4415 | 1.4415 | 1.4415 | 0.0 | 85.88 Neigh | 0.01282 | 0.01282 | 0.01282 | 0.0 | 0.76 Comm | 0.060485 | 0.060485 | 0.060485 | 0.0 | 3.60 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.02 Modify | 0.0011952 | 0.0011952 | 0.0011952 | 0.0 | 0.07 Other | | 0.1623 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54552 ave 54552 max 54552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54552 Ave neighs/atom = 470.276 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 : 847482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847482 -20.734532 -20.734532 51.44221 45.027725 -31.500159 140.79906 -20.734532 0 847500 -20.735506 -20.735506 -13.997391 -0.47290547 -22.751793 -18.767476 -20.735506 0 847600 -20.735647 -20.735647 -0.064711652 0.0046013464 -0.12528763 -0.07344867 -20.735647 0 847700 -20.735647 -20.735647 -0.025063377 -0.025021681 -0.033306857 -0.016861593 -20.735647 0 847800 -20.735647 -20.735647 -0.024842165 0.015834731 -0.067009085 -0.023352142 -20.735647 0 847900 -20.735647 -20.735647 -0.0044875844 -0.0055981482 -0.003522908 -0.004341697 -20.735647 0 848000 -20.735647 -20.735647 -0.0010548669 -0.0042029328 0.0011050017 -6.6669737e-05 -20.735647 0 848100 -20.735647 -20.735647 -0.0040126546 -0.0064264943 0.00027860239 -0.0058900718 -20.735647 0 848171 -20.735647 -20.735647 0.00068220688 0.00094591016 -0.00054496406 0.0016456745 -20.735647 0 Loop time of 0.917796 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 = -20.734531727 -20.7356472677 -20.7356472677 Force two-norm initial, final = 0.199332 3.21459e-06 Force max component initial, final = 0.179063 2.09267e-06 Final line search alpha, max atom move = 1 2.09267e-06 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76044 | 0.76044 | 0.76044 | 0.0 | 82.85 Neigh | 0.03721 | 0.03721 | 0.03721 | 0.0 | 4.05 Comm | 0.033387 | 0.033387 | 0.033387 | 0.0 | 3.64 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.07 Other | | 0.08596 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54552 ave 54552 max 54552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54552 Ave neighs/atom = 470.276 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 : 848171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848171 -20.717866 -20.717866 68.558095 35.958179 -22.562969 192.27908 -20.717866 0 848200 -20.719646 -20.719646 -1.30161 -3.7170344 0.89347951 -1.0812752 -20.719646 0 848300 -20.719803 -20.719803 -0.41588602 -1.2235602 0.36866161 -0.3927594 -20.719803 0 848400 -20.719806 -20.719806 -0.088111329 -0.22489411 -0.26297873 0.22353885 -20.719806 0 848500 -20.719806 -20.719806 -0.09098958 -0.15957932 0.091510105 -0.20489952 -20.719806 0 848600 -20.719806 -20.719806 -0.0344581 -0.016474767 -0.048090514 -0.038809017 -20.719806 0 848700 -20.719806 -20.719806 1.4765466e-07 0.00011982784 -0.00016865115 4.9266271e-05 -20.719806 0 848800 -20.719806 -20.719806 4.7002281e-06 7.6520927e-06 -2.3466599e-07 6.6832576e-06 -20.719806 0 848900 -20.719806 -20.719806 2.9495221e-07 -4.7891009e-06 2.2299828e-06 3.4439747e-06 -20.719806 0 848910 -20.719806 -20.719806 9.7214283e-07 1.6273035e-06 2.0752633e-06 -7.861384e-07 -20.719806 0 Loop time of 1.03107 on 1 procs for 739 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7178656921 -20.7198058913 -20.7198058913 Force two-norm initial, final = 0.260418 3.65447e-09 Force max component initial, final = 0.244626 2.64182e-09 Final line search alpha, max atom move = 1 2.64182e-09 Iterations, force evaluations = 739 1477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8513 | 0.8513 | 0.8513 | 0.0 | 82.56 Neigh | 0.041453 | 0.041453 | 0.041453 | 0.0 | 4.02 Comm | 0.037928 | 0.037928 | 0.037928 | 0.0 | 3.68 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.07 Other | | 0.09946 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54524 ave 54524 max 54524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54524 Ave neighs/atom = 470.034 Neighbor list builds = 45 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 : 848910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848910 -20.699803 -20.699803 78.499507 25.296401 -14.31104 224.51316 -20.699803 0 849000 -20.702256 -20.702256 -0.56259686 -0.28310281 -0.78347544 -0.62121233 -20.702256 0 849100 -20.702292 -20.702292 0.011859511 0.30157369 0.013975922 -0.27997107 -20.702292 0 849200 -20.702292 -20.702292 0.0065226123 0.015675237 0.024175864 -0.020283264 -20.702292 0 849300 -20.702292 -20.702292 0.0060606891 0.00013707326 0.0065516194 0.011493375 -20.702292 0 849400 -20.702292 -20.702292 0.00025371705 0.0015575207 -0.00083296654 3.659701e-05 -20.702292 0 849500 -20.702292 -20.702292 -2.4323224e-06 -3.8650048e-06 -3.4850578e-07 -3.0834568e-06 -20.702292 0 849600 -20.702292 -20.702292 -6.9630325e-07 -5.2252684e-07 -7.7560291e-07 -7.9078001e-07 -20.702292 0 849616 -20.702292 -20.702292 -4.7684555e-10 1.0913637e-08 7.0689477e-10 -1.3051068e-08 -20.702292 0 Loop time of 0.979432 on 1 procs for 706 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 = -20.6998028985 -20.7022922107 -20.7022922107 Force two-norm initial, final = 0.299367 1.61104e-10 Force max component initial, final = 0.285781 3.5765e-11 Final line search alpha, max atom move = 0.5 1.78825e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81462 | 0.81462 | 0.81462 | 0.0 | 83.17 Neigh | 0.032968 | 0.032968 | 0.032968 | 0.0 | 3.37 Comm | 0.03569 | 0.03569 | 0.03569 | 0.0 | 3.64 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.07 Other | | 0.09531 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54505 ave 54505 max 54505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54505 Ave neighs/atom = 469.871 Neighbor list builds = 33 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849616 -20.682152 -20.682152 79.132105 13.598135 -8.5589389 232.35712 -20.682152 0 849700 -20.684719 -20.684719 1.604145 -1.4579751 -1.002827 7.273237 -20.684719 0 849800 -20.68475 -20.68475 0.53694872 1.2570481 0.37114457 -0.017346552 -20.68475 0 849900 -20.684751 -20.684751 0.047713153 -0.065518439 0.086122562 0.12253534 -20.684751 0 850000 -20.684751 -20.684751 0.00046210222 0.0046991031 -0.009762723 0.0064499265 -20.684751 0 850100 -20.684751 -20.684751 -0.017546842 -0.0046940935 -0.028162779 -0.019783655 -20.684751 0 850200 -20.684751 -20.684751 -0.00027901725 -0.0052678995 -0.0021116727 0.0065425204 -20.684751 0 850236 -20.684751 -20.684751 -0.00066958347 -0.0016102738 -0.00028544356 -0.00011303306 -20.684751 0 Loop time of 0.869267 on 1 procs for 620 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6821521617 -20.6847509065 -20.6847509065 Force two-norm initial, final = 0.308026 2.21021e-06 Force max component initial, final = 0.295945 2.0525e-06 Final line search alpha, max atom move = 1 2.0525e-06 Iterations, force evaluations = 620 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69986 | 0.69986 | 0.69986 | 0.0 | 80.51 Neigh | 0.055519 | 0.055519 | 0.055519 | 0.0 | 6.39 Comm | 0.032511 | 0.032511 | 0.032511 | 0.0 | 3.74 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.07 Other | | 0.08066 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54497 ave 54497 max 54497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54497 Ave neighs/atom = 469.802 Neighbor list builds = 59 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 : 850236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850236 -20.665851 -20.665851 75.165122 5.1175102 -4.7751484 225.153 -20.665851 0 850300 -20.668202 -20.668202 -5.3123507 -24.901091 2.9323126 6.0317264 -20.668202 0 850400 -20.668245 -20.668245 -0.35999012 -0.35903855 -0.089341243 -0.63159056 -20.668245 0 850500 -20.668246 -20.668246 -0.19959517 -0.6671493 -0.16062883 0.22899262 -20.668246 0 850600 -20.668247 -20.668247 -0.3067592 -1.6077829 -0.028818069 0.71632338 -20.668247 0 850700 -20.668247 -20.668247 0.053438681 0.12338628 0.018318765 0.018610993 -20.668247 0 850800 -20.668247 -20.668247 0.015718602 -0.053947854 0.010739645 0.090364015 -20.668247 0 850900 -20.668247 -20.668247 0.012930679 0.032719804 0.0027359487 0.0033362834 -20.668247 0 851000 -20.668247 -20.668247 -0.00064228448 -0.0048766029 0.0020393131 0.00091043634 -20.668247 0 851100 -20.668247 -20.668247 -0.00079192593 -0.00052196065 -0.0012698237 -0.00058399341 -20.668247 0 851200 -20.668247 -20.668247 0.00014411379 0.00018423069 -0.00018604375 0.00043415442 -20.668247 0 851293 -20.668247 -20.668247 -5.4132925e-07 -9.7912344e-07 -1.8651453e-06 1.220281e-06 -20.668247 0 Loop time of 1.48723 on 1 procs for 1057 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6658509046 -20.6682469532 -20.6682469532 Force two-norm initial, final = 0.297791 1.86212e-07 Force max component initial, final = 0.286952 3.94667e-08 Final line search alpha, max atom move = 0.5 1.97334e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2441 | 1.2441 | 1.2441 | 0.0 | 83.65 Neigh | 0.040375 | 0.040375 | 0.040375 | 0.0 | 2.71 Comm | 0.054331 | 0.054331 | 0.054331 | 0.0 | 3.65 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 0.07 Other | | 0.1471 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54477 ave 54477 max 54477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54477 Ave neighs/atom = 469.629 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 : 851293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851293 -20.651303 -20.651303 68.435611 -1.0188833 -2.0380788 208.36379 -20.651303 0 851300 -20.652674 -20.652674 16.729334 14.033565 13.79051 22.363928 -20.652674 0 851400 -20.653333 -20.653333 -5.4361334 2.8756846 -4.0166284 -15.167456 -20.653333 0 851500 -20.653342 -20.653342 -0.17201188 -0.19310767 0.060887287 -0.38381527 -20.653342 0 851600 -20.653342 -20.653342 0.035525129 0.072404008 0.043704504 -0.0095331244 -20.653342 0 851700 -20.653342 -20.653342 -0.016445682 -0.0089541478 -0.01468453 -0.025698369 -20.653342 0 851800 -20.653342 -20.653342 -2.4998396e-05 -0.00011973719 -0.00025795768 0.00030269968 -20.653342 0 851866 -20.653342 -20.653342 -3.5687805e-05 -0.00012726829 -7.7173031e-05 9.7377902e-05 -20.653342 0 Loop time of 0.846436 on 1 procs for 573 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6513026946 -20.6533419493 -20.6533419493 Force two-norm initial, final = 0.275335 3.02606e-07 Force max component initial, final = 0.265722 1.62417e-07 Final line search alpha, max atom move = 1 1.62417e-07 Iterations, force evaluations = 573 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68489 | 0.68489 | 0.68489 | 0.0 | 80.91 Neigh | 0.04722 | 0.04722 | 0.04722 | 0.0 | 5.58 Comm | 0.031498 | 0.031498 | 0.031498 | 0.0 | 3.72 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.07 Other | | 0.08209 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54415 ave 54415 max 54415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54415 Ave neighs/atom = 469.095 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 : 851866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851866 -20.638651 -20.638651 60.447723 -4.44059 -0.8030316 186.58679 -20.638651 0 851900 -20.640183 -20.640183 -2.6034676 -2.0663187 -3.3512335 -2.3928504 -20.640183 0 852000 -20.640279 -20.640279 -3.9177032 -1.9074804 -5.5832406 -4.2623885 -20.640279 0 852100 -20.640281 -20.640281 -0.1344674 0.071494402 -0.3664858 -0.10841081 -20.640281 0 852200 -20.640281 -20.640281 -0.0039860734 -0.010174561 0.012461891 -0.014245551 -20.640281 0 852300 -20.640281 -20.640281 9.8468371e-05 0.00017635953 0.00016952221 -5.0476622e-05 -20.640281 0 852400 -20.640281 -20.640281 -5.0848328e-07 -1.9621657e-07 -1.9040743e-07 -1.1388258e-06 -20.640281 0 852500 -20.640281 -20.640281 -1.8265337e-09 -2.3202668e-09 -8.2894436e-09 5.1301092e-09 -20.640281 0 852546 -20.640281 -20.640281 2.410026e-09 2.1963919e-09 -3.8284125e-09 8.8620985e-09 -20.640281 0 Loop time of 0.954917 on 1 procs for 680 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6386508335 -20.6402807924 -20.6402807924 Force two-norm initial, final = 0.246479 1.31139e-11 Force max component initial, final = 0.238095 1.13083e-11 Final line search alpha, max atom move = 1 1.13083e-11 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7878 | 0.7878 | 0.7878 | 0.0 | 82.50 Neigh | 0.038336 | 0.038336 | 0.038336 | 0.0 | 4.01 Comm | 0.035024 | 0.035024 | 0.035024 | 0.0 | 3.67 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.07 Other | | 0.09292 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54375 ave 54375 max 54375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54375 Ave neighs/atom = 468.75 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 : 852546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852546 -20.640282 -20.640282 -0.0057107146 -0.0012625087 0.0020362396 -0.017905875 -20.640282 0 852547 -20.640282 -20.640282 0.0032087776 0.0035300188 0.0045977838 0.0014985302 -20.640282 0 Loop time of 0.00259399 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.640282172 -20.640282172 -20.640282172 Force two-norm initial, final = 2.38369e-05 9.69004e-06 Force max component initial, final = 2.28615e-05 5.87027e-06 Final line search alpha, max atom move = 1 5.87027e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022492 | 0.0022492 | 0.0022492 | 0.0 | 86.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-06 | 2.1458e-06 | 2.1458e-06 | 0.0 | 0.08 Other | | 0.0002472 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54343 ave 54343 max 54343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54343 Ave neighs/atom = 468.474 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 : 852547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852547 -20.627859 -20.627859 51.918472 -6.9602422 0.036660809 162.679 -20.627859 0 852600 -20.629059 -20.629059 22.713672 23.652802 37.734874 6.7533407 -20.629059 0 852700 -20.6291 -20.6291 0.34940444 0.30295518 0.10673021 0.63852791 -20.6291 0 852800 -20.6291 -20.6291 -0.014806331 -0.018008738 -0.014911444 -0.011498812 -20.6291 0 852849 -20.6291 -20.6291 0.0013074377 -0.0036302568 0.013731209 -0.0061786389 -20.6291 0 Loop time of 0.466518 on 1 procs for 302 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 = -20.6278586237 -20.6290997925 -20.6290997925 Force two-norm initial, final = 0.214903 1.99718e-05 Force max component initial, final = 0.207702 1.75392e-05 Final line search alpha, max atom move = 1 1.75392e-05 Iterations, force evaluations = 302 603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35611 | 0.35611 | 0.35611 | 0.0 | 76.33 Neigh | 0.049178 | 0.049178 | 0.049178 | 0.0 | 10.54 Comm | 0.017975 | 0.017975 | 0.017975 | 0.0 | 3.85 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.07 Other | | 0.04288 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54286 ave 54286 max 54286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54286 Ave neighs/atom = 467.983 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852849 -20.618845 -20.618845 43.188567 -7.8602786 0.44518432 136.9808 -20.618845 0 852900 -20.619704 -20.619704 0.4460955 0.017427126 0.64524093 0.67561844 -20.619704 0 853000 -20.619737 -20.619737 0.76792081 0.86794146 0.89599224 0.53982873 -20.619737 0 853100 -20.619738 -20.619738 0.034226419 0.14717298 -0.18200943 0.13751571 -20.619738 0 853200 -20.619738 -20.619738 0.057464422 0.07993713 0.027807116 0.06464902 -20.619738 0 853300 -20.619738 -20.619738 0.00030999172 0.0039693411 0.0005116908 -0.0035510568 -20.619738 0 853400 -20.619738 -20.619738 1.0771674e-06 -1.7181147e-06 -8.5544836e-06 1.35041e-05 -20.619738 0 853500 -20.619738 -20.619738 5.8584676e-07 6.5179835e-07 6.4300549e-07 4.6273642e-07 -20.619738 0 853555 -20.619738 -20.619738 2.1566245e-09 2.6199824e-08 -1.0643699e-08 -9.0862506e-09 -20.619738 0 Loop time of 1.00042 on 1 procs for 706 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 = -20.6188446946 -20.6197380129 -20.6197380129 Force two-norm initial, final = 0.181078 2.15691e-10 Force max component initial, final = 0.174979 4.62869e-11 Final line search alpha, max atom move = 0.5 2.31435e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81927 | 0.81927 | 0.81927 | 0.0 | 81.89 Neigh | 0.036853 | 0.036853 | 0.036853 | 0.0 | 3.68 Comm | 0.050971 | 0.050971 | 0.050971 | 0.0 | 5.09 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.07 Other | | 0.09249 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54217 ave 54217 max 54217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54217 Ave neighs/atom = 467.388 Neighbor list builds = 39 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 : 853555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853555 -20.611497 -20.611497 34.715725 -8.2452839 0.22983326 112.16262 -20.611497 0 853600 -20.612071 -20.612071 -5.578569 -14.385216 -3.1758183 0.82532707 -20.612071 0 853700 -20.612104 -20.612104 0.14429018 0.20243261 0.066188326 0.16424961 -20.612104 0 853800 -20.612104 -20.612104 0.25110612 0.41688779 0.041060075 0.2953705 -20.612104 0 853900 -20.612104 -20.612104 0.13636207 0.032141001 0.23330955 0.14363565 -20.612104 0 853970 -20.612104 -20.612104 0.00011116481 3.7932982e-05 -3.0057696e-05 0.00032561913 -20.612104 0 Loop time of 0.588037 on 1 procs for 415 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6114970756 -20.6121043652 -20.6121043652 Force two-norm initial, final = 0.148397 1.60915e-06 Force max component initial, final = 0.143337 4.16123e-07 Final line search alpha, max atom move = 1 4.16123e-07 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48022 | 0.48022 | 0.48022 | 0.0 | 81.67 Neigh | 0.029712 | 0.029712 | 0.029712 | 0.0 | 5.05 Comm | 0.021646 | 0.021646 | 0.021646 | 0.0 | 3.68 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.07 Other | | 0.05596 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54181 ave 54181 max 54181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54181 Ave neighs/atom = 467.078 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 : 853970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853970 -20.605722 -20.605722 27.014909 -7.3921751 0.12122296 88.315679 -20.605722 0 854000 -20.606082 -20.606082 -2.0467417 -2.4432214 -2.0661259 -1.6308778 -20.606082 0 854100 -20.606104 -20.606104 -0.030542404 0.078805175 0.044516737 -0.21494912 -20.606104 0 854200 -20.606104 -20.606104 -0.065087651 0.194798 0.17633041 -0.56639137 -20.606104 0 854300 -20.606104 -20.606104 -0.024474472 -0.025403445 -0.021701715 -0.026318257 -20.606104 0 854400 -20.606104 -20.606104 0.00093946095 0.0018617263 0.00026732103 0.00068933551 -20.606104 0 854500 -20.606104 -20.606104 0.00049444055 0.00075806397 0.00025092326 0.00047433441 -20.606104 0 854600 -20.606104 -20.606104 5.4968217e-06 4.1086744e-06 6.9080601e-06 5.4737306e-06 -20.606104 0 854631 -20.606104 -20.606104 -1.1395572e-06 3.8103871e-06 -1.666383e-07 -7.0624203e-06 -20.606104 0 Loop time of 0.872538 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 = -20.6057221654 -20.6061043391 -20.6061043391 Force two-norm initial, final = 0.116921 1.06285e-08 Force max component initial, final = 0.112903 9.02861e-09 Final line search alpha, max atom move = 1 9.02861e-09 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74268 | 0.74268 | 0.74268 | 0.0 | 85.12 Neigh | 0.013092 | 0.013092 | 0.013092 | 0.0 | 1.50 Comm | 0.031211 | 0.031211 | 0.031211 | 0.0 | 3.58 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.07 Other | | 0.08481 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54181 ave 54181 max 54181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54181 Ave neighs/atom = 467.078 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 : 854631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854631 -20.601439 -20.601439 19.938482 -5.6586727 0.44174717 65.032371 -20.601439 0 854700 -20.601649 -20.601649 -0.77613313 -4.0004184 0.14436699 1.527652 -20.601649 0 854800 -20.601652 -20.601652 0.034258774 -0.042038324 0.23418902 -0.089374376 -20.601652 0 854900 -20.601652 -20.601652 0.0059916427 -0.0011182247 0.010921729 0.0081714241 -20.601652 0 854986 -20.601652 -20.601652 -1.3322191e-07 1.4628035e-05 -1.3173238e-05 -1.8544622e-06 -20.601652 0 Loop time of 0.49227 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 = -20.6014391743 -20.6016523937 -20.6016523937 Force two-norm initial, final = 0.0861532 1.29701e-07 Force max component initial, final = 0.083161 3.29e-08 Final line search alpha, max atom move = 0.5 1.645e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41128 | 0.41128 | 0.41128 | 0.0 | 83.55 Neigh | 0.014451 | 0.014451 | 0.014451 | 0.0 | 2.94 Comm | 0.018073 | 0.018073 | 0.018073 | 0.0 | 3.67 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.07 Other | | 0.04804 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54172 ave 54172 max 54172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54172 Ave neighs/atom = 467 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 : 854986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854986 -20.598587 -20.598587 13.563919 -3.3609475 0.43495277 43.617752 -20.598587 0 855000 -20.598667 -20.598667 1.9952082 -7.9386465 16.375856 -2.4515851 -20.598667 0 855100 -20.598684 -20.598684 -0.26696854 -0.043801712 -0.57536354 -0.18174036 -20.598684 0 855200 -20.598684 -20.598684 -0.15569456 -0.3480603 -0.088727387 -0.030296001 -20.598684 0 855300 -20.598684 -20.598684 -0.35971742 -0.32620631 -0.49472331 -0.25822265 -20.598684 0 855400 -20.598684 -20.598684 -0.037468899 0.082628093 -0.072045093 -0.1229897 -20.598684 0 855500 -20.598684 -20.598684 1.7734699e-05 -0.00021269666 -2.7774785e-06 0.00026867824 -20.598684 0 855600 -20.598684 -20.598684 1.6608202e-07 -4.2824565e-06 3.716096e-07 4.409093e-06 -20.598684 0 855696 -20.598684 -20.598684 6.4117333e-10 1.7267757e-08 -8.3785137e-09 -6.9657236e-09 -20.598684 0 Loop time of 0.96407 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 = linesearch alpha is zero Energy initial, next-to-last, final = -20.5985869829 -20.5986841891 -20.5986841891 Force two-norm initial, final = 0.0577245 6.58636e-11 Force max component initial, final = 0.0557888 2.20896e-11 Final line search alpha, max atom move = 0.5 1.10448e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82282 | 0.82282 | 0.82282 | 0.0 | 85.35 Neigh | 0.0086303 | 0.0086303 | 0.0086303 | 0.0 | 0.90 Comm | 0.034458 | 0.034458 | 0.034458 | 0.0 | 3.57 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.07 Other | | 0.09734 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54168 ave 54168 max 54168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54168 Ave neighs/atom = 466.966 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 : 855696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855696 -20.597123 -20.597123 6.7125043 -1.9167905 0.10110846 21.953195 -20.597123 0 855700 -20.59713 -20.59713 -17.673095 -28.547342 -29.228062 4.7561179 -20.59713 0 855800 -20.597149 -20.597149 0.089487664 -0.023857066 -0.25793726 0.55025732 -20.597149 0 855900 -20.597149 -20.597149 0.053416531 -0.094710066 0.28970825 -0.034748587 -20.597149 0 856000 -20.597149 -20.597149 0.17946938 0.12533691 0.19763521 0.21543601 -20.597149 0 856100 -20.59715 -20.59715 -0.024106356 -0.027880602 -0.057290925 0.01285246 -20.59715 0 856200 -20.59715 -20.59715 -0.013057841 -0.023704507 -0.0093660931 -0.0061029234 -20.59715 0 856300 -20.59715 -20.59715 -0.012115472 -0.015931428 -0.0095594579 -0.010855531 -20.59715 0 856400 -20.59715 -20.59715 -0.0013177751 0.0082151895 -0.0033629572 -0.0088055575 -20.59715 0 856500 -20.59715 -20.59715 -1.7843521e-05 8.7008005e-05 -4.1472548e-05 -9.9066019e-05 -20.59715 0 856600 -20.59715 -20.59715 -2.5807082e-08 -1.3982236e-07 -1.4220983e-07 2.0461094e-07 -20.59715 0 856650 -20.59715 -20.59715 2.2513195e-08 2.2481289e-08 2.8562962e-08 1.6495335e-08 -20.59715 0 Loop time of 1.28194 on 1 procs for 954 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.5971228639 -20.5971496015 -20.5971496015 Force two-norm initial, final = 0.0291448 5.39361e-11 Force max component initial, final = 0.0280832 3.65411e-11 Final line search alpha, max atom move = 1 3.65411e-11 Iterations, force evaluations = 954 1907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1014 | 1.1014 | 1.1014 | 0.0 | 85.92 Neigh | 0.0048449 | 0.0048449 | 0.0048449 | 0.0 | 0.38 Comm | 0.045732 | 0.045732 | 0.045732 | 0.0 | 3.57 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.08 Other | | 0.1288 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54165 ave 54165 max 54165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54165 Ave neighs/atom = 466.94 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 : 856650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856650 -20.597019 -20.597019 0.56877849 0.23365518 -0.37873991 1.8514202 -20.597019 0 856700 -20.59702 -20.59702 0.057418078 -0.083030697 0.12426409 0.13102084 -20.59702 0 856800 -20.59702 -20.59702 0.012204615 0.025014766 0.013720405 -0.0021213275 -20.59702 0 856900 -20.59702 -20.59702 0.0023699487 0.0035932376 0.0017676069 0.0017490014 -20.59702 0 857000 -20.59702 -20.59702 0.00057098785 3.6363957e-06 0.0010123222 0.00069700493 -20.59702 0 857042 -20.59702 -20.59702 -0.0010044375 -0.0012110853 -0.00077543598 -0.0010267911 -20.59702 0 Loop time of 0.54371 on 1 procs for 392 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.5970185293 -20.5970204995 -20.5970204995 Force two-norm initial, final = 0.00311609 2.33279e-06 Force max component initial, final = 0.00236857 1.54938e-06 Final line search alpha, max atom move = 1 1.54938e-06 Iterations, force evaluations = 392 783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46761 | 0.46761 | 0.46761 | 0.0 | 86.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019363 | 0.019363 | 0.019363 | 0.0 | 3.56 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.07 Other | | 0.05622 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54166 ave 54166 max 54166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54166 Ave neighs/atom = 466.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857042 -20.598275 -20.598275 -5.670587 1.5495122 -0.58136662 -17.979906 -20.598275 0 857100 -20.598292 -20.598292 -1.1568079 -1.7863555 -1.2223924 -0.46167573 -20.598292 0 857200 -20.598294 -20.598294 -0.068456525 -0.4261179 0.30562329 -0.084874962 -20.598294 0 857300 -20.598294 -20.598294 0.066617379 0.18358628 0.042692534 -0.026426678 -20.598294 0 857400 -20.598294 -20.598294 0.023892881 0.1927191 0.10051277 -0.22155323 -20.598294 0 857500 -20.598294 -20.598294 -0.0040148041 -0.023650791 0.013192648 -0.0015862686 -20.598294 0 857600 -20.598294 -20.598294 -0.00025861072 -0.00029557311 -0.00037827323 -0.00010198581 -20.598294 0 857700 -20.598294 -20.598294 -1.2315344e-05 -1.7565812e-06 -3.0387498e-05 -4.8019518e-06 -20.598294 0 857765 -20.598294 -20.598294 -1.076213e-07 -3.4131525e-08 -1.3398894e-07 -1.5474344e-07 -20.598294 0 Loop time of 0.983284 on 1 procs for 723 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.5982748071 -20.5982938957 -20.5982938957 Force two-norm initial, final = 0.0238832 9.14202e-10 Force max component initial, final = 0.0230023 1.97968e-10 Final line search alpha, max atom move = 1 1.97968e-10 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84424 | 0.84424 | 0.84424 | 0.0 | 85.86 Neigh | 0.0045071 | 0.0045071 | 0.0045071 | 0.0 | 0.46 Comm | 0.034978 | 0.034978 | 0.034978 | 0.0 | 3.56 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.07 Other | | 0.09868 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54143 ave 54143 max 54143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54143 Ave neighs/atom = 466.75 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 : 857765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857765 -20.600917 -20.600917 -11.684066 2.8628773 -0.45720654 -37.45787 -20.600917 0 857800 -20.60099 -20.60099 0.11568367 2.7328023 0.32435194 -2.7101033 -20.60099 0 857900 -20.600995 -20.600995 0.15658991 0.030805285 0.26040535 0.17855908 -20.600995 0 858000 -20.600995 -20.600995 0.0058860449 0.016594215 0.063356554 -0.062292634 -20.600995 0 858100 -20.600995 -20.600995 -0.080947179 -0.047496117 -0.08619152 -0.1091539 -20.600995 0 858200 -20.600995 -20.600995 -0.0010859224 -0.0015036208 -0.00081726526 -0.00093688103 -20.600995 0 858245 -20.600995 -20.600995 2.318003e-05 5.3156286e-05 -2.2498806e-05 3.888261e-05 -20.600995 0 Loop time of 0.655991 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 = linesearch alpha is zero Energy initial, next-to-last, final = -20.6009174255 -20.6009953234 -20.6009953234 Force two-norm initial, final = 0.049585 6.56996e-07 Force max component initial, final = 0.047918 1.50972e-07 Final line search alpha, max atom move = 0.5 7.54859e-08 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55736 | 0.55736 | 0.55736 | 0.0 | 84.96 Neigh | 0.008956 | 0.008956 | 0.008956 | 0.0 | 1.37 Comm | 0.023654 | 0.023654 | 0.023654 | 0.0 | 3.61 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.08 Other | | 0.06541 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54128 ave 54128 max 54128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54128 Ave neighs/atom = 466.621 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 : 858245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858245 -20.604991 -20.604991 -17.269676 4.7201705 -0.28000072 -56.249198 -20.604991 0 858300 -20.605165 -20.605165 1.3579857 0.82412413 1.2908457 1.9589872 -20.605165 0 858400 -20.60517 -20.60517 -0.010534316 0.03509885 0.00379793 -0.070499727 -20.60517 0 858500 -20.60517 -20.60517 -0.017805518 -0.034891336 -0.014397976 -0.0041272409 -20.60517 0 858600 -20.60517 -20.60517 -3.0288444e-06 5.010157e-05 -5.1262112e-05 -7.9259913e-06 -20.60517 0 Loop time of 0.503204 on 1 procs for 355 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 = -20.604991486 -20.6051698593 -20.6051698593 Force two-norm initial, final = 0.0744954 6.70764e-07 Force max component initial, final = 0.071947 1.66174e-07 Final line search alpha, max atom move = 0.5 8.3087e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42103 | 0.42103 | 0.42103 | 0.0 | 83.67 Neigh | 0.013955 | 0.013955 | 0.013955 | 0.0 | 2.77 Comm | 0.018281 | 0.018281 | 0.018281 | 0.0 | 3.63 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.07 Other | | 0.04951 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54153 ave 54153 max 54153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54153 Ave neighs/atom = 466.836 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 : 858600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858600 -20.610554 -20.610554 -23.250939 5.8741376 -0.084640132 -75.542313 -20.610554 0 858700 -20.610875 -20.610875 -0.99599435 -1.2130569 0.45463921 -2.2295653 -20.610875 0 858800 -20.610877 -20.610877 0.15288085 -0.0048254556 0.17726237 0.28620562 -20.610877 0 858900 -20.610877 -20.610877 0.0040099439 0.0037736554 -0.0084580188 0.016714195 -20.610877 0 859000 -20.610877 -20.610877 -1.8043701e-05 -0.00069992799 -0.00037512961 0.0010209265 -20.610877 0 859100 -20.610877 -20.610877 -5.3597987e-07 -2.501311e-05 2.4436559e-06 2.0961515e-05 -20.610877 0 859200 -20.610877 -20.610877 7.6249169e-07 -1.4733524e-05 -1.0221272e-05 2.7242271e-05 -20.610877 0 859227 -20.610877 -20.610877 2.6594173e-09 -4.5752376e-08 5.3476565e-07 -4.8103502e-07 -20.610877 0 Loop time of 0.921425 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 = -20.6105535293 -20.6108770226 -20.6108770226 Force two-norm initial, final = 0.0999533 4.81358e-09 Force max component initial, final = 0.0966046 1.13302e-09 Final line search alpha, max atom move = 1 1.13302e-09 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76629 | 0.76629 | 0.76629 | 0.0 | 83.16 Neigh | 0.027703 | 0.027703 | 0.027703 | 0.0 | 3.01 Comm | 0.034135 | 0.034135 | 0.034135 | 0.0 | 3.70 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.07 Other | | 0.09251 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54174 ave 54174 max 54174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54174 Ave neighs/atom = 467.017 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 : 859227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859227 -20.617683 -20.617683 -29.211576 6.7181241 -0.061181749 -94.291671 -20.617683 0 859300 -20.618189 -20.618189 0.36467137 0.24140926 0.32175401 0.53085084 -20.618189 0 859400 -20.618196 -20.618196 0.29363258 0.7341714 -0.079054387 0.22578073 -20.618196 0 859500 -20.618196 -20.618196 0.013127825 0.030541345 1.4650623e-05 0.008827479 -20.618196 0 859600 -20.618196 -20.618196 -0.00012592545 -7.1684135e-05 -5.3223112e-05 -0.00025286911 -20.618196 0 859700 -20.618196 -20.618196 -0.00028556791 -0.00014676506 -7.3300473e-05 -0.00063663821 -20.618196 0 859800 -20.618196 -20.618196 -3.2003938e-05 -3.4857361e-05 1.4332665e-06 -6.2587719e-05 -20.618196 0 859900 -20.618196 -20.618196 -1.6804166e-05 1.3451791e-05 -1.5555431e-05 -4.8308858e-05 -20.618196 0 860000 -20.618196 -20.618196 -3.1656764e-05 -6.0678983e-05 1.2653074e-05 -4.6944382e-05 -20.618196 0 860084 -20.618196 -20.618196 -2.5105408e-07 -8.1375001e-07 6.0946107e-08 -3.5833496e-10 -20.618196 0 Loop time of 1.14794 on 1 procs for 857 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6176828999 -20.6181963846 -20.6181963846 Force two-norm initial, final = 0.124709 1.27897e-09 Force max component initial, final = 0.120548 1.03996e-09 Final line search alpha, max atom move = 1 1.03996e-09 Iterations, force evaluations = 857 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97567 | 0.97567 | 0.97567 | 0.0 | 84.99 Neigh | 0.018113 | 0.018113 | 0.018113 | 0.0 | 1.58 Comm | 0.041141 | 0.041141 | 0.041141 | 0.0 | 3.58 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.08 Other | | 0.1119 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54196 ave 54196 max 54196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54196 Ave neighs/atom = 467.207 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 : 860084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860084 -20.626476 -20.626476 -35.369733 6.7509229 -0.10646426 -112.75366 -20.626476 0 860100 -20.627103 -20.627103 -13.920249 -18.815907 2.9447515 -25.889591 -20.627103 0 860200 -20.627225 -20.627225 0.064420151 0.50402832 0.55662267 -0.86739054 -20.627225 0 860300 -20.627226 -20.627226 -0.46926564 -0.45649174 -0.95005093 -0.0012542373 -20.627226 0 860400 -20.627226 -20.627226 -0.072652195 -0.26332793 -0.091985853 0.1373572 -20.627226 0 860500 -20.627226 -20.627226 -0.020043993 -0.030836626 -0.00035414559 -0.028941206 -20.627226 0 860600 -20.627226 -20.627226 -0.00015672532 -0.00084207815 0.0015168587 -0.0011449565 -20.627226 0 860700 -20.627226 -20.627226 -7.5326186e-06 -1.9633407e-05 -3.4909777e-06 5.26529e-07 -20.627226 0 860791 -20.627226 -20.627226 1.7265089e-09 -3.3104635e-08 8.4428771e-08 -4.6144609e-08 -20.627226 0 Loop time of 0.991462 on 1 procs for 707 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6264764837 -20.6272259775 -20.6272259775 Force two-norm initial, final = 0.149042 1.66342e-10 Force max component initial, final = 0.144102 1.07862e-10 Final line search alpha, max atom move = 1 1.07862e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83056 | 0.83056 | 0.83056 | 0.0 | 83.77 Neigh | 0.02583 | 0.02583 | 0.02583 | 0.0 | 2.61 Comm | 0.036183 | 0.036183 | 0.036183 | 0.0 | 3.65 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.07 Other | | 0.09803 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54196 ave 54196 max 54196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54196 Ave neighs/atom = 467.207 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 : 860791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860791 -20.637027 -20.637027 -41.680169 5.9054972 -0.15200707 -130.794 -20.637027 0 860800 -20.637741 -20.637741 24.280104 12.852582 79.956513 -19.968783 -20.637741 0 860900 -20.638052 -20.638052 -0.60217649 -0.65952951 -0.14952209 -0.99747786 -20.638052 0 861000 -20.638058 -20.638058 -0.0295614 0.015762794 0.022558834 -0.12700583 -20.638058 0 861100 -20.638058 -20.638058 0.11420393 0.18902262 0.091751846 0.061837325 -20.638058 0 861200 -20.638058 -20.638058 -0.025845943 0.016213758 -0.057988164 -0.035763422 -20.638058 0 861300 -20.638058 -20.638058 -0.014436094 -0.021641527 0.00070664602 -0.022373402 -20.638058 0 861375 -20.638058 -20.638058 -0.0038174125 -0.009645478 0.00070909429 -0.0025158538 -20.638058 0 Loop time of 0.83069 on 1 procs for 584 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6370272226 -20.6380583063 -20.6380583063 Force two-norm initial, final = 0.172791 1.35924e-05 Force max component initial, final = 0.167089 1.23154e-05 Final line search alpha, max atom move = 1 1.23154e-05 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67484 | 0.67484 | 0.67484 | 0.0 | 81.24 Neigh | 0.045165 | 0.045165 | 0.045165 | 0.0 | 5.44 Comm | 0.031012 | 0.031012 | 0.031012 | 0.0 | 3.73 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.07 Other | | 0.07894 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54232 ave 54232 max 54232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54232 Ave neighs/atom = 467.517 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 : 861375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861375 -20.649408 -20.649408 -47.906315 4.0472858 0.44092144 -148.20715 -20.649408 0 861400 -20.65059 -20.65059 -4.4536535 6.1233874 -6.5017864 -12.982561 -20.65059 0 861500 -20.650756 -20.650756 -1.0836021 2.2606238 -3.1911321 -2.3202978 -20.650756 0 861600 -20.650757 -20.650757 -0.069248132 -0.027186331 -0.10348054 -0.077077526 -20.650757 0 861700 -20.650758 -20.650758 -0.019043561 -0.06770247 -0.0046291592 0.015200947 -20.650758 0 861800 -20.650758 -20.650758 -0.074611912 -0.13556601 -0.10848362 0.020213896 -20.650758 0 861900 -20.650758 -20.650758 0.020658998 0.0083676419 0.033041228 0.020568123 -20.650758 0 862000 -20.650758 -20.650758 -0.0055678329 -0.0011838139 -0.0090442474 -0.0064754375 -20.650758 0 862100 -20.650758 -20.650758 0.0084932514 0.012483925 0.01170794 0.00128789 -20.650758 0 862200 -20.650758 -20.650758 1.5388327e-05 2.3672921e-05 2.3251843e-05 -7.5978289e-07 -20.650758 0 862300 -20.650758 -20.650758 1.3616585e-06 3.0704911e-06 -1.2852556e-06 2.2997401e-06 -20.650758 0 862378 -20.650758 -20.650758 1.1480053e-07 2.2798068e-07 2.1267962e-07 -9.62587e-08 -20.650758 0 Loop time of 1.43527 on 1 procs for 1003 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.649408085 -20.6507575445 -20.6507575445 Force two-norm initial, final = 0.195695 4.17574e-10 Force max component initial, final = 0.189243 2.90924e-10 Final line search alpha, max atom move = 1 2.90924e-10 Iterations, force evaluations = 1003 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1847 | 1.1847 | 1.1847 | 0.0 | 82.54 Neigh | 0.056635 | 0.056635 | 0.056635 | 0.0 | 3.95 Comm | 0.052521 | 0.052521 | 0.052521 | 0.0 | 3.66 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.07 Other | | 0.1402 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54248 ave 54248 max 54248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54248 Ave neighs/atom = 467.655 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862378 -20.663618 -20.663618 -53.893371 0.96282232 1.1158537 -163.75879 -20.663618 0 862400 -20.665052 -20.665052 2.2220161 18.884522 8.8382762 -21.056749 -20.665052 0 862500 -20.665295 -20.665295 0.86142075 1.4154952 0.085842958 1.0829241 -20.665295 0 862600 -20.665301 -20.665301 0.042134071 0.11948366 0.060966343 -0.054047792 -20.665301 0 862700 -20.665301 -20.665301 -0.04124722 -0.023029056 -0.05596211 -0.044750494 -20.665301 0 862800 -20.665301 -20.665301 -2.1370455e-05 0.00062799708 0.00070000345 -0.0013921119 -20.665301 0 862900 -20.665301 -20.665301 -0.00030940918 -0.00038986236 -0.00039113358 -0.0001472316 -20.665301 0 863000 -20.665301 -20.665301 3.9484626e-05 1.2561604e-05 1.0133188e-05 9.5759087e-05 -20.665301 0 863036 -20.665301 -20.665301 -1.7889028e-05 -3.4312465e-05 -3.5202496e-05 1.5847879e-05 -20.665301 0 Loop time of 0.957421 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 = -20.6636175904 -20.6653011825 -20.6653011825 Force two-norm initial, final = 0.216209 8.15308e-08 Force max component initial, final = 0.208987 4.4901e-08 Final line search alpha, max atom move = 1 4.4901e-08 Iterations, force evaluations = 658 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78594 | 0.78594 | 0.78594 | 0.0 | 82.09 Neigh | 0.041579 | 0.041579 | 0.041579 | 0.0 | 4.34 Comm | 0.035357 | 0.035357 | 0.035357 | 0.0 | 3.69 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.07 Other | | 0.09372 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54311 ave 54311 max 54311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54311 Ave neighs/atom = 468.198 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863036 -20.679523 -20.679523 -58.398031 -3.2736708 2.9633102 -174.88373 -20.679523 0 863100 -20.681448 -20.681448 -4.6921814 22.214538 -17.689816 -18.601266 -20.681448 0 863200 -20.681501 -20.681501 0.042524029 -0.39260832 -0.61893237 1.1391128 -20.681501 0 863300 -20.681502 -20.681502 0.51754047 0.90908856 0.33053459 0.31299827 -20.681502 0 863400 -20.681502 -20.681502 -0.39721443 -0.87017592 -0.16402489 -0.15744247 -20.681502 0 863500 -20.681502 -20.681502 0.0076676527 0.046209108 0.021517646 -0.044723795 -20.681502 0 863600 -20.681502 -20.681502 0.0085786534 0.011034606 0.0081640833 0.0065372708 -20.681502 0 863700 -20.681502 -20.681502 -0.00010416582 -0.00076085063 -0.0017598068 0.00220816 -20.681502 0 863800 -20.681502 -20.681502 -0.00031778041 -3.2357394e-05 -2.3330502e-05 -0.00089765334 -20.681502 0 863900 -20.681502 -20.681502 0.00015559076 0.00025266211 0.00026610795 -5.1997792e-05 -20.681502 0 864000 -20.681502 -20.681502 0.00010869535 7.9598977e-05 7.5880837e-05 0.00017060622 -20.681502 0 864100 -20.681502 -20.681502 -6.8357156e-05 -5.6980715e-06 -0.00014492515 -5.4448242e-05 -20.681502 0 864200 -20.681502 -20.681502 1.2212307e-06 4.5550169e-06 -2.5032119e-06 1.6118872e-06 -20.681502 0 864271 -20.681502 -20.681502 2.600485e-08 2.4630025e-08 2.5439682e-08 2.7944843e-08 -20.681502 0 Loop time of 1.71218 on 1 procs for 1235 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.679523453 -20.681502057 -20.681502057 Force two-norm initial, final = 0.231115 6.40339e-11 Force max component initial, final = 0.223051 3.56432e-11 Final line search alpha, max atom move = 1 3.56432e-11 Iterations, force evaluations = 1235 2467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4132 | 1.4132 | 1.4132 | 0.0 | 82.54 Neigh | 0.071482 | 0.071482 | 0.071482 | 0.0 | 4.17 Comm | 0.062563 | 0.062563 | 0.062563 | 0.0 | 3.65 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.02 Modify | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 0.07 Other | | 0.1635 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54399 ave 54399 max 54399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54399 Ave neighs/atom = 468.957 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 : 864271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864271 -20.696693 -20.696693 -61.36862 -9.2128609 5.8393868 -180.73239 -20.696693 0 864300 -20.698664 -20.698664 -9.825243 -15.056031 -2.7107894 -11.708909 -20.698664 0 864400 -20.698855 -20.698855 -6.9023854 -0.31011336 -10.784132 -9.6129111 -20.698855 0 864500 -20.698858 -20.698858 -0.019572925 0.083447838 0.017314036 -0.15948065 -20.698858 0 864600 -20.698858 -20.698858 -5.9344856e-06 0.0049853205 0.0065144503 -0.011517574 -20.698858 0 864626 -20.698858 -20.698858 1.0470183e-06 5.3399935e-06 -2.7526394e-06 5.5370077e-07 -20.698858 0 Loop time of 0.500472 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 = -20.6966925155 -20.6988578137 -20.6988578137 Force two-norm initial, final = 0.239314 6.27537e-07 Force max component initial, final = 0.230365 1.55859e-07 Final line search alpha, max atom move = 0.5 7.79296e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39193 | 0.39193 | 0.39193 | 0.0 | 78.31 Neigh | 0.045983 | 0.045983 | 0.045983 | 0.0 | 9.19 Comm | 0.018877 | 0.018877 | 0.018877 | 0.0 | 3.77 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.06 Other | | 0.04328 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54447 ave 54447 max 54447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54447 Ave neighs/atom = 469.371 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864626 -20.714272 -20.714272 -61.908388 -17.189554 9.7812213 -178.31683 -20.714272 0 864700 -20.716357 -20.716357 1.3023706 5.4452952 3.0465945 -4.5847779 -20.716357 0 864800 -20.716406 -20.716406 -0.65988572 0.24161304 0.5201145 -2.7413847 -20.716406 0 864900 -20.716407 -20.716407 -0.5282161 -1.1445098 -0.088098833 -0.35203965 -20.716407 0 865000 -20.716408 -20.716408 -0.028373079 0.091733965 -0.010443746 -0.16640945 -20.716408 0 865100 -20.716408 -20.716408 -0.083977824 -0.127894 -0.03601026 -0.088029214 -20.716408 0 865200 -20.716408 -20.716408 0.033910739 0.098837374 -0.037033028 0.03992787 -20.716408 0 865300 -20.716408 -20.716408 0.001738823 0.0020793191 0.030261468 -0.027124318 -20.716408 0 865400 -20.716408 -20.716408 -0.0018312107 0.0027562377 -0.00014231188 -0.0081075579 -20.716408 0 865500 -20.716408 -20.716408 0.00064642157 0.00074597762 0.00049368707 0.00069960003 -20.716408 0 865600 -20.716408 -20.716408 -3.2030557e-05 1.1066771e-05 -4.6434842e-05 -6.0723601e-05 -20.716408 0 865700 -20.716408 -20.716408 6.8907097e-07 3.3603327e-07 -1.0351826e-05 1.2083006e-05 -20.716408 0 865783 -20.716408 -20.716408 -3.9031971e-08 -9.5199874e-08 -8.8046012e-08 6.6149973e-08 -20.716408 0 Loop time of 1.56872 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 = linesearch alpha is zero Energy initial, next-to-last, final = -20.7142722018 -20.7164079295 -20.7164079295 Force two-norm initial, final = 0.237132 4.2321e-10 Force max component initial, final = 0.227142 1.21179e-10 Final line search alpha, max atom move = 0.5 6.05894e-11 Iterations, force evaluations = 1157 2313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3168 | 1.3168 | 1.3168 | 0.0 | 83.94 Neigh | 0.04519 | 0.04519 | 0.04519 | 0.0 | 2.88 Comm | 0.056254 | 0.056254 | 0.056254 | 0.0 | 3.59 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.07 Other | | 0.1492 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54516 ave 54516 max 54516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54516 Ave neighs/atom = 469.966 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 : 865783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865783 -20.730844 -20.730844 -57.633355 -26.685914 16.025449 -162.2396 -20.730844 0 865800 -20.732346 -20.732346 -12.660048 -24.423374 -2.2464074 -11.310363 -20.732346 0 865900 -20.732621 -20.732621 -0.65645067 -1.3542404 -0.40325784 -0.21185374 -20.732621 0 866000 -20.732622 -20.732622 0.16865473 -0.1703525 0.47749371 0.19882299 -20.732622 0 866100 -20.732623 -20.732623 0.021440122 -0.03031024 0.22001934 -0.12538873 -20.732623 0 866200 -20.732623 -20.732623 0.026786623 0.1400275 -0.0074011725 -0.052266457 -20.732623 0 866300 -20.732623 -20.732623 0.00031393654 -0.0021200591 0.0029527183 0.00010915045 -20.732623 0 866400 -20.732623 -20.732623 -0.0055791578 -0.0021140431 -0.018122251 0.0034988208 -20.732623 0 866500 -20.732623 -20.732623 -0.00089035705 -0.00083133874 -0.00086287681 -0.0009768556 -20.732623 0 866600 -20.732623 -20.732623 1.5493342e-05 4.7711311e-05 2.0740661e-05 -2.1971945e-05 -20.732623 0 866685 -20.732623 -20.732623 -2.5839165e-05 -1.9505194e-06 -9.9632269e-06 -6.5603749e-05 -20.732623 0 Loop time of 1.20786 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7308437537 -20.7326227316 -20.7326227316 Force two-norm initial, final = 0.218258 9.7932e-08 Force max component initial, final = 0.206535 8.35254e-08 Final line search alpha, max atom move = 1 8.35254e-08 Iterations, force evaluations = 902 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0144 | 1.0144 | 1.0144 | 0.0 | 83.98 Neigh | 0.036848 | 0.036848 | 0.036848 | 0.0 | 3.05 Comm | 0.043094 | 0.043094 | 0.043094 | 0.0 | 3.57 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.07 Other | | 0.1125 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7779 ave 7779 max 7779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54552 ave 54552 max 54552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54552 Ave neighs/atom = 470.276 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 : 866685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866685 -20.744416 -20.744416 -47.220411 -37.43907 24.750097 -128.97226 -20.744416 0 866700 -20.745325 -20.745325 -11.742326 -5.973602 -5.8399892 -23.413386 -20.745325 0 866800 -20.74554 -20.74554 1.8095058 1.3045095 5.2148537 -1.0908457 -20.74554 0 866900 -20.745545 -20.745545 -0.019445197 0.084399998 -0.26009175 0.11735616 -20.745545 0 867000 -20.745546 -20.745546 0.02792093 0.035115317 -0.010838585 0.059486058 -20.745546 0 867100 -20.745546 -20.745546 0.023089505 0.046439792 -0.013227941 0.036056664 -20.745546 0 867200 -20.745546 -20.745546 0.0085147035 0.0040986876 0.0095308473 0.011914576 -20.745546 0 867300 -20.745546 -20.745546 4.2302576e-05 0.0033007897 -0.0023715311 -0.00080235085 -20.745546 0 867310 -20.745546 -20.745546 -0.00015983575 -0.00052923302 4.330108e-05 6.4247069e-06 -20.745546 0 Loop time of 0.900881 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 = -20.7444158935 -20.7455458147 -20.7455458147 Force two-norm initial, final = 0.180044 9.6199e-07 Force max component initial, final = 0.164097 6.73124e-07 Final line search alpha, max atom move = 1 6.73124e-07 Iterations, force evaluations = 625 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74866 | 0.74866 | 0.74866 | 0.0 | 83.10 Neigh | 0.031295 | 0.031295 | 0.031295 | 0.0 | 3.47 Comm | 0.032622 | 0.032622 | 0.032622 | 0.0 | 3.62 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.07 Other | | 0.08749 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54564 ave 54564 max 54564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54564 Ave neighs/atom = 470.379 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 : 867310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867310 -20.753012 -20.753012 -29.875626 -44.564804 34.476932 -79.539004 -20.753012 0 867400 -20.753449 -20.753449 0.33617158 2.2547498 -0.084980182 -1.1612549 -20.753449 0 867500 -20.753455 -20.753455 0.22333593 -0.027102034 -0.051578296 0.74868812 -20.753455 0 867600 -20.753455 -20.753455 0.034265108 0.085824233 0.032833299 -0.015862207 -20.753455 0 867700 -20.753456 -20.753456 0.049325726 0.044110832 0.037891532 0.065974813 -20.753456 0 867800 -20.753456 -20.753456 0.0058852949 0.0079798574 0.0030104227 0.0066656045 -20.753456 0 867900 -20.753456 -20.753456 0.004436273 0.0052193851 0.0039986456 0.0040907883 -20.753456 0 868000 -20.753456 -20.753456 0.0018678145 0.001379563 0.0024825284 0.0017413519 -20.753456 0 868100 -20.753456 -20.753456 -0.00016312283 -0.00017029718 -0.00016820453 -0.00015086679 -20.753456 0 868200 -20.753456 -20.753456 -7.1988219e-06 -6.9436602e-06 -4.0696251e-06 -1.058318e-05 -20.753456 0 868300 -20.753456 -20.753456 -1.3776218e-08 1.7282921e-07 -6.4544517e-09 -2.0770342e-07 -20.753456 0 868312 -20.753456 -20.753456 1.3459234e-09 1.0454512e-08 4.7076294e-09 -1.1124372e-08 -20.753456 0 Loop time of 1.40327 on 1 procs for 1002 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 = -20.7530119456 -20.7534555141 -20.7534555141 Force two-norm initial, final = 0.127531 5.419e-11 Force max component initial, final = 0.101159 1.41493e-11 Final line search alpha, max atom move = 0.5 7.07464e-12 Iterations, force evaluations = 1002 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1872 | 1.1872 | 1.1872 | 0.0 | 84.60 Neigh | 0.025861 | 0.025861 | 0.025861 | 0.0 | 1.84 Comm | 0.050353 | 0.050353 | 0.050353 | 0.0 | 3.59 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.07 Other | | 0.1386 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54330 ave 54330 max 54330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54330 Ave neighs/atom = 468.362 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 : 868312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868312 -20.755664 -20.755664 -8.5143467 -46.032413 43.325223 -22.83585 -20.755664 0 868400 -20.755726 -20.755726 -0.24350339 -1.9937116 0.21113809 1.0520634 -20.755726 0 868500 -20.755728 -20.755728 0.00037393922 -0.41978031 -0.1804951 0.60139722 -20.755728 0 868600 -20.755729 -20.755729 0.15079853 0.27645021 0.20716678 -0.031221391 -20.755729 0 868700 -20.755729 -20.755729 -6.8832453e-05 0.00024348352 -0.00029395348 -0.00015602741 -20.755729 0 868800 -20.755729 -20.755729 0.0004532517 -0.00012136276 -0.0009481225 0.0024292404 -20.755729 0 868900 -20.755729 -20.755729 -0.00020556147 8.3386874e-05 -0.00023829219 -0.00046177909 -20.755729 0 868972 -20.755729 -20.755729 -0.00042987067 -0.00044225487 -0.00069215299 -0.00015520416 -20.755729 0 Loop time of 0.867275 on 1 procs for 660 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.755663975 -20.7557288552 -20.7557288552 Force two-norm initial, final = 0.0860914 1.07129e-06 Force max component initial, final = 0.0585308 8.7978e-07 Final line search alpha, max atom move = 1 8.7978e-07 Iterations, force evaluations = 660 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74603 | 0.74603 | 0.74603 | 0.0 | 86.02 Neigh | 0.0053768 | 0.0053768 | 0.0053768 | 0.0 | 0.62 Comm | 0.030657 | 0.030657 | 0.030657 | 0.0 | 3.53 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.07 Other | | 0.08442 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54351 ave 54351 max 54351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54351 Ave neighs/atom = 468.543 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 : 868972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868972 -20.753122 -20.753122 10.066442 -44.558141 48.093568 26.663898 -20.753122 0 869000 -20.753186 -20.753186 1.3716686 1.2428994 1.58613 1.2859763 -20.753186 0 869100 -20.753189 -20.753189 0.03379143 -0.30047724 0.42411323 -0.022261696 -20.753189 0 869200 -20.75319 -20.75319 0.017889074 0.018782798 0.040940697 -0.0060562733 -20.75319 0 869300 -20.75319 -20.75319 0.0086119418 0.04717601 -0.027723449 0.0063832641 -20.75319 0 869400 -20.75319 -20.75319 -0.018541791 -0.029075368 -0.009778899 -0.016771106 -20.75319 0 869500 -20.75319 -20.75319 0.0036522177 -0.011416641 0.017541408 0.004831886 -20.75319 0 869600 -20.75319 -20.75319 0.009125115 -0.003072751 0.013973771 0.016474325 -20.75319 0 869700 -20.75319 -20.75319 -0.00014694307 -0.00029799026 9.5439773e-06 -0.00015238293 -20.75319 0 869800 -20.75319 -20.75319 -0.00021525337 -0.00037714342 -0.00010526727 -0.00016334942 -20.75319 0 869900 -20.75319 -20.75319 -3.524636e-05 -8.3372456e-05 3.7286323e-06 -2.6095256e-05 -20.75319 0 870000 -20.75319 -20.75319 -4.2862583e-05 -0.00010318551 -2.4700206e-05 -7.0202974e-07 -20.75319 0 870029 -20.75319 -20.75319 -3.733604e-08 -3.3386402e-07 9.0407727e-08 1.3144817e-07 -20.75319 0 Loop time of 1.39405 on 1 procs for 1057 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7531216719 -20.7531895716 -20.7531895716 Force two-norm initial, final = 0.0906624 3.76678e-08 Force max component initial, final = 0.0611476 8.19237e-09 Final line search alpha, max atom move = 0.5 4.09618e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2015 | 1.2015 | 1.2015 | 0.0 | 86.19 Neigh | 0.0055859 | 0.0055859 | 0.0055859 | 0.0 | 0.40 Comm | 0.049114 | 0.049114 | 0.049114 | 0.0 | 3.52 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.02 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.07 Other | | 0.1367 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54289 ave 54289 max 54289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54289 Ave neighs/atom = 468.009 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 : 870029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870029 -20.747335 -20.747335 23.670941 -38.398881 48.504185 60.907518 -20.747335 0 870100 -20.747562 -20.747562 -0.60620688 -0.50648381 -2.1190818 0.80694497 -20.747562 0 870200 -20.747567 -20.747567 -0.0075619893 0.048404144 -0.085442304 0.014352192 -20.747567 0 870300 -20.747567 -20.747567 -6.4650112e-05 0.00076435474 0.00081371083 -0.0017720159 -20.747567 0 870400 -20.747567 -20.747567 -4.5871445e-05 -4.6266775e-05 -1.887919e-05 -7.2468368e-05 -20.747567 0 870500 -20.747567 -20.747567 1.3775307e-05 2.7527335e-05 -9.0553788e-05 0.00010435237 -20.747567 0 870600 -20.747567 -20.747567 5.1627657e-07 4.3904559e-07 9.654063e-07 1.4437783e-07 -20.747567 0 870680 -20.747567 -20.747567 -9.1869893e-10 -1.1613922e-09 -4.7705138e-09 3.1758091e-09 -20.747567 0 Loop time of 0.842586 on 1 procs for 651 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7473345062 -20.7475670078 -20.7475670078 Force two-norm initial, final = 0.112713 9.33689e-12 Force max component initial, final = 0.0774453 6.06569e-12 Final line search alpha, max atom move = 1 6.06569e-12 Iterations, force evaluations = 651 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72143 | 0.72143 | 0.72143 | 0.0 | 85.62 Neigh | 0.01077 | 0.01077 | 0.01077 | 0.0 | 1.28 Comm | 0.02983 | 0.02983 | 0.02983 | 0.0 | 3.54 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.07 Other | | 0.07982 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54348 ave 54348 max 54348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54348 Ave neighs/atom = 468.517 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 : 870680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870680 -20.740303 -20.740303 29.925779 -31.883591 44.41704 77.243888 -20.740303 0 870700 -20.740604 -20.740604 -2.9094677 -4.2995185 -2.3216133 -2.1072711 -20.740604 0 870800 -20.740647 -20.740647 -0.39419788 -0.13403573 -0.21788725 -0.83067066 -20.740647 0 870900 -20.740648 -20.740648 -0.065675304 -0.06259119 -0.099645877 -0.034788845 -20.740648 0 871000 -20.740648 -20.740648 -0.011237449 0.0011641554 0.012753665 -0.047630167 -20.740648 0 871100 -20.740648 -20.740648 0.00044654217 0.0001814461 0.00038097288 0.00077720754 -20.740648 0 871112 -20.740648 -20.740648 -0.0034000398 -0.0021990972 -0.0034137477 -0.0045872746 -20.740648 0 Loop time of 0.617494 on 1 procs for 432 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 = -20.7403034955 -20.740647841 -20.740647841 Force two-norm initial, final = 0.123609 7.8478e-06 Force max component initial, final = 0.0982346 5.83355e-06 Final line search alpha, max atom move = 1 5.83355e-06 Iterations, force evaluations = 432 863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51548 | 0.51548 | 0.51548 | 0.0 | 83.48 Neigh | 0.018791 | 0.018791 | 0.018791 | 0.0 | 3.04 Comm | 0.022224 | 0.022224 | 0.022224 | 0.0 | 3.60 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.07 Other | | 0.06042 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54346 ave 54346 max 54346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54346 Ave neighs/atom = 468.5 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 : 871112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871112 -20.733443 -20.733443 29.238952 -26.115608 37.794434 76.038031 -20.733443 0 871200 -20.733778 -20.733778 0.16572531 1.0954522 -1.8644487 1.2661725 -20.733778 0 871300 -20.73378 -20.73378 0.071963294 -0.026451953 0.10678757 0.13555426 -20.73378 0 871400 -20.73378 -20.73378 0.019834064 0.025479792 -0.015665065 0.049687466 -20.73378 0 871500 -20.73378 -20.73378 -0.0074666626 -0.0056141253 -0.015778556 -0.0010073062 -20.73378 0 871600 -20.73378 -20.73378 3.438883e-05 -0.0010620887 0.00052351963 0.00064173552 -20.73378 0 871700 -20.73378 -20.73378 5.1207149e-06 5.9364129e-06 3.0781522e-06 6.3475796e-06 -20.73378 0 871800 -20.73378 -20.73378 5.412825e-08 6.9629947e-08 1.6326189e-07 -7.0507087e-08 -20.73378 0 871814 -20.73378 -20.73378 2.0226677e-09 2.9557215e-09 6.3331657e-10 2.4789652e-09 -20.73378 0 Loop time of 0.919969 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 = -20.7334431849 -20.7337795822 -20.7337795822 Force two-norm initial, final = 0.116428 5.5878e-12 Force max component initial, final = 0.0967227 3.76113e-12 Final line search alpha, max atom move = 1 3.76113e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78885 | 0.78885 | 0.78885 | 0.0 | 85.75 Neigh | 0.0089986 | 0.0089986 | 0.0089986 | 0.0 | 0.98 Comm | 0.032638 | 0.032638 | 0.032638 | 0.0 | 3.55 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.07 Other | | 0.0887 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54385 ave 54385 max 54385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54385 Ave neighs/atom = 468.836 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 : 871814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871814 -20.727578 -20.727578 25.574808 -19.74396 29.828716 66.639669 -20.727578 0 871900 -20.72783 -20.72783 -0.53513082 -0.13738993 -0.84653438 -0.62146816 -20.72783 0 872000 -20.727832 -20.727832 0.16227003 0.29907629 0.011806436 0.17592737 -20.727832 0 872100 -20.727832 -20.727832 0.018132028 0.019113499 0.0079882033 0.027294381 -20.727832 0 872200 -20.727832 -20.727832 0.02133398 0.046522644 -0.008451551 0.025930846 -20.727832 0 872300 -20.727832 -20.727832 -0.0023928467 -0.0068630073 -0.011773889 0.011458356 -20.727832 0 872400 -20.727832 -20.727832 -0.0032537445 -0.01066517 0.0024728669 -0.0015689303 -20.727832 0 872500 -20.727832 -20.727832 0.0037208356 0.0021444502 0.0068969155 0.002121141 -20.727832 0 872600 -20.727832 -20.727832 -0.00041501632 -0.00081374995 -0.00011554906 -0.00031574994 -20.727832 0 872700 -20.727832 -20.727832 -1.2227303e-05 -1.5213887e-05 -9.9319317e-06 -1.1536089e-05 -20.727832 0 872788 -20.727832 -20.727832 5.6824267e-09 -6.4387364e-09 6.1128413e-10 2.2874732e-08 -20.727832 0 Loop time of 1.26615 on 1 procs for 974 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.72757767 -20.7278318738 -20.7278318738 Force two-norm initial, final = 0.0992468 4.40965e-11 Force max component initial, final = 0.0847868 2.91029e-11 Final line search alpha, max atom move = 1 2.91029e-11 Iterations, force evaluations = 974 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0844 | 1.0844 | 1.0844 | 0.0 | 85.65 Neigh | 0.014412 | 0.014412 | 0.014412 | 0.0 | 1.14 Comm | 0.044732 | 0.044732 | 0.044732 | 0.0 | 3.53 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.07 Other | | 0.1215 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54391 ave 54391 max 54391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54391 Ave neighs/atom = 468.888 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 : 872788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872788 -20.723148 -20.723148 19.33112 -13.619888 21.287444 50.325803 -20.723148 0 872800 -20.723266 -20.723266 -2.3457952 -7.8961775 0.7134152 0.14537659 -20.723266 0 872900 -20.723295 -20.723295 -0.56587678 -0.42622309 -0.78292279 -0.48848446 -20.723295 0 873000 -20.723296 -20.723296 -0.21094434 -0.33538556 -0.13615085 -0.1612966 -20.723296 0 873100 -20.723296 -20.723296 -0.095197738 -0.15474748 0.059569647 -0.19041538 -20.723296 0 873200 -20.723296 -20.723296 -0.048578756 -0.012855605 -0.035779883 -0.097100781 -20.723296 0 873300 -20.723296 -20.723296 -0.00038121095 -0.00035493954 -0.0005122062 -0.0002764871 -20.723296 0 873400 -20.723296 -20.723296 -1.4502566e-06 -1.3749224e-05 5.6912421e-06 3.7072123e-06 -20.723296 0 873454 -20.723296 -20.723296 -1.5514608e-07 -5.5693951e-07 2.5218382e-09 8.8979432e-08 -20.723296 0 Loop time of 0.857806 on 1 procs for 666 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7231475052 -20.723295808 -20.723295808 Force two-norm initial, final = 0.0740053 8.69637e-10 Force max component initial, final = 0.0640432 7.08894e-10 Final line search alpha, max atom move = 1 7.08894e-10 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73345 | 0.73345 | 0.73345 | 0.0 | 85.50 Neigh | 0.011281 | 0.011281 | 0.011281 | 0.0 | 1.32 Comm | 0.030674 | 0.030674 | 0.030674 | 0.0 | 3.58 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.07 Other | | 0.08167 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54377 ave 54377 max 54377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54377 Ave neighs/atom = 468.767 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 : 873454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873454 -20.72039 -20.72039 11.818805 -8.3270015 12.470451 31.312965 -20.72039 0 873500 -20.720445 -20.720445 -0.91941548 -0.32964385 -2.4234547 -0.0051479396 -20.720445 0 873600 -20.720449 -20.720449 -0.0039898856 0.027035205 0.077691854 -0.11669672 -20.720449 0 873700 -20.720449 -20.720449 -0.011375373 -0.053843912 0.016747054 0.0029707384 -20.720449 0 873800 -20.720449 -20.720449 -0.00092033718 -0.0045231449 -0.0091918452 0.010953979 -20.720449 0 873875 -20.720449 -20.720449 -1.4189513e-05 -6.9410741e-06 -8.4174104e-07 -3.4785723e-05 -20.720449 0 Loop time of 0.547557 on 1 procs for 421 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 = -20.7203895475 -20.7204492632 -20.7204492632 Force two-norm initial, final = 0.0456988 2.19557e-07 Force max component initial, final = 0.0398541 4.76154e-08 Final line search alpha, max atom move = 0.5 2.38077e-08 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46764 | 0.46764 | 0.46764 | 0.0 | 85.40 Neigh | 0.0071528 | 0.0071528 | 0.0071528 | 0.0 | 1.31 Comm | 0.01961 | 0.01961 | 0.01961 | 0.0 | 3.58 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.07 Other | | 0.0527 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54353 ave 54353 max 54353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54353 Ave neighs/atom = 468.56 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873875 -20.719409 -20.719409 4.1863299 -3.211016 4.4282423 11.341763 -20.719409 0 873900 -20.719418 -20.719418 0.16121001 -1.4223302 0.53529789 1.3706624 -20.719418 0 874000 -20.719419 -20.719419 0.0037371691 0.23744565 0.017329767 -0.24356391 -20.719419 0 874100 -20.719419 -20.719419 -0.056414047 0.084410534 -0.040612139 -0.21304054 -20.719419 0 874200 -20.719419 -20.719419 -0.015679832 -0.024546294 -0.012607795 -0.0098854077 -20.719419 0 874283 -20.719419 -20.719419 -0.0012697811 -0.00045758116 -0.0032748793 -7.6882824e-05 -20.719419 0 Loop time of 0.531724 on 1 procs for 408 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7194094314 -20.7194191598 -20.7194191598 Force two-norm initial, final = 0.0166989 5.15018e-06 Force max component initial, final = 0.0144368 4.16868e-06 Final line search alpha, max atom move = 1 4.16868e-06 Iterations, force evaluations = 408 815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45453 | 0.45453 | 0.45453 | 0.0 | 85.48 Neigh | 0.0062437 | 0.0062437 | 0.0062437 | 0.0 | 1.17 Comm | 0.018905 | 0.018905 | 0.018905 | 0.0 | 3.56 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.07 Other | | 0.05162 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54355 ave 54355 max 54355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54355 Ave neighs/atom = 468.578 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 : 874283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874283 -20.720232 -20.720232 -3.6567165 1.4483479 -3.495916 -8.9225813 -20.720232 0 874300 -20.720238 -20.720238 -0.50096336 -0.74960436 -2.1325561 1.3792704 -20.720238 0 874400 -20.720239 -20.720239 -0.47111018 -0.66787009 -0.58308172 -0.16237872 -20.720239 0 874500 -20.720239 -20.720239 -0.01235308 0.20965084 -0.05960903 -0.18710105 -20.720239 0 874600 -20.720239 -20.720239 0.1003459 0.13746434 0.093086419 0.070486943 -20.720239 0 874700 -20.720239 -20.720239 -0.003231277 -0.0022259452 -0.0046538634 -0.0028140224 -20.720239 0 874800 -20.720239 -20.720239 -0.00011166453 0.00018045261 -0.00024212742 -0.00027331877 -20.720239 0 874900 -20.720239 -20.720239 0.00088660835 0.0005642634 0.00094945636 0.0011461053 -20.720239 0 874934 -20.720239 -20.720239 -6.1607243e-05 -0.00049072412 0.00058916651 -0.00028326412 -20.720239 0 Loop time of 0.820723 on 1 procs for 651 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 = -20.7202324876 -20.7202387966 -20.7202387966 Force two-norm initial, final = 0.0128707 1.06539e-06 Force max component initial, final = 0.0113579 7.4995e-07 Final line search alpha, max atom move = 1 7.4995e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70958 | 0.70958 | 0.70958 | 0.0 | 86.46 Neigh | 0.0027201 | 0.0027201 | 0.0027201 | 0.0 | 0.33 Comm | 0.029008 | 0.029008 | 0.029008 | 0.0 | 3.53 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.07 Other | | 0.07868 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54311 ave 54311 max 54311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54311 Ave neighs/atom = 468.198 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 : 874934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874934 -20.722834 -20.722834 -10.471338 7.3668475 -10.931684 -27.849179 -20.722834 0 875000 -20.722881 -20.722881 -0.16286282 0.4806991 -1.0215651 0.052277576 -20.722881 0 875100 -20.722883 -20.722883 0.014294914 0.016423856 -0.064036177 0.090497063 -20.722883 0 875200 -20.722883 -20.722883 0.018621622 -0.044217897 0.041111295 0.058971468 -20.722883 0 875300 -20.722883 -20.722883 1.7169969e-05 0.00033719035 0.00028056772 -0.00056624816 -20.722883 0 875396 -20.722883 -20.722883 0.00028655958 0.00054319103 0.00049315831 -0.00017667061 -20.722883 0 Loop time of 0.618626 on 1 procs for 462 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7228340827 -20.7228826352 -20.7228826352 Force two-norm initial, final = 0.0405218 9.6757e-07 Force max component initial, final = 0.0354491 6.91344e-07 Final line search alpha, max atom move = 1 6.91344e-07 Iterations, force evaluations = 462 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52574 | 0.52574 | 0.52574 | 0.0 | 84.98 Neigh | 0.0098083 | 0.0098083 | 0.0098083 | 0.0 | 1.59 Comm | 0.022193 | 0.022193 | 0.022193 | 0.0 | 3.59 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.07 Other | | 0.0604 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54327 ave 54327 max 54327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54327 Ave neighs/atom = 468.336 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875396 -20.727115 -20.727115 -17.100026 12.540489 -18.460418 -45.380149 -20.727115 0 875400 -20.727172 -20.727172 -16.907149 3.7737929 16.28293 -70.77817 -20.727172 0 875500 -20.727243 -20.727243 0.10276662 -1.3345494 0.7249108 0.9179385 -20.727243 0 875600 -20.727243 -20.727243 0.088833007 0.080082268 0.093279886 0.093136867 -20.727243 0 875700 -20.727243 -20.727243 0.038409118 0.049884293 0.033142311 0.032200752 -20.727243 0 875800 -20.727243 -20.727243 0.00058482118 -0.00044367261 -0.00025611387 0.00245425 -20.727243 0 875900 -20.727243 -20.727243 -5.5806095e-05 0.00015576022 -0.00030142266 -2.1755839e-05 -20.727243 0 876000 -20.727243 -20.727243 -3.0602364e-05 -1.0788789e-05 -3.811183e-05 -4.2906474e-05 -20.727243 0 876100 -20.727243 -20.727243 3.2358368e-08 -4.0783671e-06 -2.7137926e-06 6.8892348e-06 -20.727243 0 876102 -20.727243 -20.727243 5.8915912e-09 5.2708992e-08 3.2148022e-08 -6.718224e-08 -20.727243 0 Loop time of 0.923037 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7271153428 -20.7272434068 -20.7272434068 Force two-norm initial, final = 0.0664374 1.2985e-09 Force max component initial, final = 0.0577591 3.36593e-10 Final line search alpha, max atom move = 0.5 1.68297e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78618 | 0.78618 | 0.78618 | 0.0 | 85.17 Neigh | 0.01446 | 0.01446 | 0.01446 | 0.0 | 1.57 Comm | 0.033038 | 0.033038 | 0.033038 | 0.0 | 3.58 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.07 Other | | 0.0885 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54319 ave 54319 max 54319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54319 Ave neighs/atom = 468.267 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 : 876102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876102 -20.732851 -20.732851 -22.25944 17.924706 -25.546182 -59.156845 -20.732851 0 876200 -20.733068 -20.733068 3.0182848 2.1836042 0.9527014 5.9185487 -20.733068 0 876300 -20.733075 -20.733075 0.94093253 0.7574628 0.41798395 1.6473508 -20.733075 0 876400 -20.733076 -20.733076 -0.13279618 0.08586689 -0.070554288 -0.41370114 -20.733076 0 876500 -20.733076 -20.733076 0.00038271206 -0.010982151 -0.0064771363 0.018607423 -20.733076 0 876600 -20.733076 -20.733076 -2.367252e-05 7.9976191e-05 -0.00019166234 4.0668589e-05 -20.733076 0 876700 -20.733076 -20.733076 -3.1663932e-05 -6.5986959e-05 1.0169915e-05 -3.9174751e-05 -20.733076 0 876800 -20.733076 -20.733076 -4.3829292e-07 -2.9470697e-07 -6.2403162e-07 -3.9614018e-07 -20.733076 0 876808 -20.733076 -20.733076 -1.2428761e-09 7.8469685e-09 3.2002061e-09 -1.4775803e-08 -20.733076 0 Loop time of 0.965069 on 1 procs for 706 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 = -20.7328514393 -20.7330757242 -20.7330757242 Force two-norm initial, final = 0.0878436 1.44299e-10 Force max component initial, final = 0.0752829 3.90973e-11 Final line search alpha, max atom move = 0.5 1.95486e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81796 | 0.81796 | 0.81796 | 0.0 | 84.76 Neigh | 0.016304 | 0.016304 | 0.016304 | 0.0 | 1.69 Comm | 0.034598 | 0.034598 | 0.034598 | 0.0 | 3.59 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.08 Other | | 0.09531 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54302 ave 54302 max 54302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54302 Ave neighs/atom = 468.121 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 : 876808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876808 -20.739608 -20.739608 -26.446128 23.00661 -32.543278 -69.801716 -20.739608 0 876900 -20.739911 -20.739911 0.12848708 1.7188948 -2.9998312 1.6663977 -20.739911 0 877000 -20.739916 -20.739916 0.17546447 0.51160695 0.70889026 -0.69410379 -20.739916 0 877100 -20.739917 -20.739917 0.13731645 -0.13675491 0.25777138 0.29093286 -20.739917 0 877200 -20.739917 -20.739917 -0.076056215 -0.19155704 -0.016022985 -0.020588616 -20.739917 0 877300 -20.739917 -20.739917 -0.005494186 0.022355063 0.038641144 -0.077478765 -20.739917 0 877400 -20.739917 -20.739917 0.034061562 0.049241364 0.00080061011 0.052142711 -20.739917 0 877500 -20.739917 -20.739917 -0.014866241 -0.025644739 -0.0085988482 -0.010355137 -20.739917 0 877571 -20.739917 -20.739917 0.0012013912 0.0011419385 0.0025588897 -9.665455e-05 -20.739917 0 Loop time of 1.03017 on 1 procs for 763 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7396079188 -20.7399168798 -20.7399168798 Force two-norm initial, final = 0.105347 3.6113e-06 Force max component initial, final = 0.0888129 3.25537e-06 Final line search alpha, max atom move = 1 3.25537e-06 Iterations, force evaluations = 763 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86416 | 0.86416 | 0.86416 | 0.0 | 83.89 Neigh | 0.028403 | 0.028403 | 0.028403 | 0.0 | 2.76 Comm | 0.037278 | 0.037278 | 0.037278 | 0.0 | 3.62 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.07 Other | | 0.09946 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54327 ave 54327 max 54327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54327 Ave neighs/atom = 468.336 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 : 877571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877571 -20.746625 -20.746625 -26.481142 29.271132 -38.867458 -69.8471 -20.746625 0 877600 -20.746923 -20.746923 0.54009286 4.5521041 2.020659 -4.9524845 -20.746923 0 877700 -20.746949 -20.746949 -0.6880154 -0.44326822 -0.85550464 -0.76527334 -20.746949 0 877800 -20.74695 -20.74695 -0.005871066 -0.042467555 -0.053919289 0.078773646 -20.74695 0 877900 -20.74695 -20.74695 -0.0061924896 -0.079330012 0.063292519 -0.0025399757 -20.74695 0 878000 -20.74695 -20.74695 -0.0078587699 -0.014915067 -0.006845258 -0.0018159848 -20.74695 0 878100 -20.74695 -20.74695 -2.0961422e-05 7.8290176e-06 -4.6850628e-05 -2.3862654e-05 -20.74695 0 878182 -20.74695 -20.74695 -3.2074189e-06 -9.3698679e-06 -8.5473101e-06 8.2949213e-06 -20.74695 0 Loop time of 0.808198 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7466246203 -20.7469499489 -20.7469499489 Force two-norm initial, final = 0.11134 1.93064e-08 Force max component initial, final = 0.0888512 1.19145e-08 Final line search alpha, max atom move = 1 1.19145e-08 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69009 | 0.69009 | 0.69009 | 0.0 | 85.39 Neigh | 0.0096331 | 0.0096331 | 0.0096331 | 0.0 | 1.19 Comm | 0.028791 | 0.028791 | 0.028791 | 0.0 | 3.56 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.07 Other | | 0.07898 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54337 ave 54337 max 54337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54337 Ave neighs/atom = 468.422 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 : 878182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878182 -20.752671 -20.752671 -22.647093 35.367375 -43.905638 -59.403016 -20.752671 0 878200 -20.752879 -20.752879 -2.3561645 -6.6467678 -3.0933399 2.6716142 -20.752879 0 878300 -20.752912 -20.752912 0.088895451 0.083069305 0.22166117 -0.038044121 -20.752912 0 878400 -20.752912 -20.752912 -0.027275787 -0.054343261 -0.048978446 0.021494347 -20.752912 0 878500 -20.752912 -20.752912 0.0046462288 0.0067355366 0.0013866722 0.0058164776 -20.752912 0 878600 -20.752912 -20.752912 3.5091726e-05 4.740298e-05 1.5598522e-05 4.2273676e-05 -20.752912 0 878700 -20.752912 -20.752912 6.0630655e-06 9.005688e-07 1.2272437e-05 5.016191e-06 -20.752912 0 878800 -20.752912 -20.752912 3.2953698e-07 9.1195209e-07 7.0241284e-07 -6.2575399e-07 -20.752912 0 878867 -20.752912 -20.752912 -8.9291208e-09 -6.4515667e-09 -2.1640722e-08 1.3049266e-09 -20.752912 0 Loop time of 0.881077 on 1 procs for 685 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 = -20.7526705576 -20.7529119675 -20.7529119675 Force two-norm initial, final = 0.106485 4.50322e-11 Force max component initial, final = 0.0755489 2.75229e-11 Final line search alpha, max atom move = 1 2.75229e-11 Iterations, force evaluations = 685 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75301 | 0.75301 | 0.75301 | 0.0 | 85.47 Neigh | 0.010618 | 0.010618 | 0.010618 | 0.0 | 1.21 Comm | 0.031579 | 0.031579 | 0.031579 | 0.0 | 3.58 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.08 Other | | 0.08507 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54361 ave 54361 max 54361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54361 Ave neighs/atom = 468.629 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 : 878867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878867 -20.755981 -20.755981 -11.872187 42.200247 -46.297525 -31.519281 -20.755981 0 878900 -20.756063 -20.756063 -4.5782653 -8.5012164 -2.7186832 -2.5148962 -20.756063 0 879000 -20.756067 -20.756067 0.14390433 0.19337897 -0.042952567 0.28128659 -20.756067 0 879100 -20.756067 -20.756067 -0.34408664 -0.6698561 -0.13479936 -0.22760445 -20.756067 0 879200 -20.756067 -20.756067 -0.24456854 -0.18801346 -0.32677741 -0.21891476 -20.756067 0 879300 -20.756068 -20.756068 -0.0075904306 -0.039893392 -0.065233643 0.082355743 -20.756068 0 879400 -20.756068 -20.756068 -0.032760966 -0.010031229 -0.030378743 -0.057872928 -20.756068 0 879500 -20.756068 -20.756068 0.0027140268 0.0024281082 0.0013285187 0.0043854535 -20.756068 0 879600 -20.756068 -20.756068 1.2734535e-06 0.00020358843 -0.00022461437 2.4846297e-05 -20.756068 0 879610 -20.756068 -20.756068 6.3455496e-05 0.00026867662 0.00022764394 -0.00030595407 -20.756068 0 Loop time of 1.03481 on 1 procs for 743 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.75598119 -20.7560675939 -20.7560675939 Force two-norm initial, final = 0.090039 7.81606e-07 Force max component initial, final = 0.0588707 3.89055e-07 Final line search alpha, max atom move = 0.5 1.94527e-07 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88699 | 0.88699 | 0.88699 | 0.0 | 85.72 Neigh | 0.0036128 | 0.0036128 | 0.0036128 | 0.0 | 0.35 Comm | 0.036972 | 0.036972 | 0.036972 | 0.0 | 3.57 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.08 Other | | 0.1063 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54393 ave 54393 max 54393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54393 Ave neighs/atom = 468.905 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 : 879610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879610 -20.754592 -20.754592 5.6804118 47.006694 -45.148111 15.182652 -20.754592 0 879700 -20.754637 -20.754637 -0.20127448 0.095459973 -1.4574359 0.7581525 -20.754637 0 879800 -20.754637 -20.754637 -0.033099926 0.00096919457 -0.01687319 -0.083395782 -20.754637 0 879900 -20.754637 -20.754637 -0.0050292985 -0.0055833127 0.0033742803 -0.012878863 -20.754637 0 879978 -20.754637 -20.754637 0.00011582279 -0.0027946908 -0.0020564917 0.0051986509 -20.754637 0 Loop time of 0.475382 on 1 procs for 368 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7545918711 -20.7546371128 -20.7546371128 Force two-norm initial, final = 0.0854881 8.0023e-06 Force max component initial, final = 0.0597669 6.60975e-06 Final line search alpha, max atom move = 1 6.60975e-06 Iterations, force evaluations = 368 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40602 | 0.40602 | 0.40602 | 0.0 | 85.41 Neigh | 0.0057464 | 0.0057464 | 0.0057464 | 0.0 | 1.21 Comm | 0.017076 | 0.017076 | 0.017076 | 0.0 | 3.59 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.06 Other | | 0.04617 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54377 ave 54377 max 54377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54377 Ave neighs/atom = 468.767 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 : 879978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879978 -20.747209 -20.747209 28.545407 48.406885 -39.813873 77.04321 -20.747209 0 880000 -20.747548 -20.747548 2.6581464 5.0552762 0.13645348 2.7827096 -20.747548 0 880100 -20.74759 -20.74759 -0.63610592 -1.3000969 -0.45451945 -0.15370136 -20.74759 0 880200 -20.74759 -20.74759 0.097063879 0.15389266 0.13699881 0.00030016347 -20.74759 0 880300 -20.74759 -20.74759 0.014283615 -0.0091997179 0.01688476 0.035165802 -20.74759 0 880400 -20.74759 -20.74759 0.00019875852 -0.0011069947 -0.00050181845 0.0022050887 -20.74759 0 880500 -20.74759 -20.74759 0.0030226143 0.0030492928 0.003328192 0.002690358 -20.74759 0 880600 -20.74759 -20.74759 -1.2150258e-05 4.3123275e-06 5.0949934e-05 -9.1713036e-05 -20.74759 0 880700 -20.74759 -20.74759 2.0540358e-06 -6.2454315e-06 1.0854034e-05 1.5535051e-06 -20.74759 0 880800 -20.74759 -20.74759 -3.0666595e-07 -4.9880592e-07 -1.1555176e-07 -3.0564016e-07 -20.74759 0 880900 -20.74759 -20.74759 -1.0066373e-08 8.7893118e-09 -4.4001498e-08 5.0130664e-09 -20.74759 0 880982 -20.74759 -20.74759 -9.899106e-09 -5.8042425e-09 4.882972e-10 -2.4381373e-08 -20.74759 0 Loop time of 1.27985 on 1 procs for 1004 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7472088405 -20.7475901595 -20.7475901595 Force two-norm initial, final = 0.129757 3.19471e-11 Force max component initial, final = 0.0979611 3.09989e-11 Final line search alpha, max atom move = 1 3.09989e-11 Iterations, force evaluations = 1004 2007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0971 | 1.0971 | 1.0971 | 0.0 | 85.72 Neigh | 0.012382 | 0.012382 | 0.012382 | 0.0 | 0.97 Comm | 0.045682 | 0.045682 | 0.045682 | 0.0 | 3.57 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.07 Other | | 0.1235 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54552 ave 54552 max 54552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54552 Ave neighs/atom = 470.276 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 : 880982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880982 -20.734178 -20.734178 51.925471 44.874073 -31.286527 142.18887 -20.734178 0 881000 -20.735179 -20.735179 -34.651513 -27.27532 -36.619526 -40.059692 -20.735179 0 881100 -20.735305 -20.735305 2.4827886 2.8575822 4.4084839 0.18229966 -20.735305 0 881200 -20.735312 -20.735312 -0.52654062 -1.6181943 -0.042414176 0.080986657 -20.735312 0 881300 -20.735313 -20.735313 -0.091643231 -0.10686211 -0.17362744 0.0055598528 -20.735313 0 881400 -20.735313 -20.735313 -0.00021483134 -0.0025314132 0.00010175179 0.0017851674 -20.735313 0 881491 -20.735313 -20.735313 0.0014905703 0.00068030059 0.0030270368 0.00076437364 -20.735313 0 Loop time of 0.704651 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 = -20.734177529 -20.7353130253 -20.7353130253 Force two-norm initial, final = 0.200944 4.30678e-06 Force max component initial, final = 0.180832 3.85186e-06 Final line search alpha, max atom move = 1 3.85186e-06 Iterations, force evaluations = 509 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55303 | 0.55303 | 0.55303 | 0.0 | 78.48 Neigh | 0.062385 | 0.062385 | 0.062385 | 0.0 | 8.85 Comm | 0.026812 | 0.026812 | 0.026812 | 0.0 | 3.80 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.07 Other | | 0.06187 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7788 ave 7788 max 7788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54552 ave 54552 max 54552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54552 Ave neighs/atom = 470.276 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881491 -20.717454 -20.717454 68.867759 35.717449 -22.354217 193.24005 -20.717454 0 881500 -20.718869 -20.718869 -12.181944 -104.45106 77.769466 -9.8642372 -20.718869 0 881600 -20.719409 -20.719409 -0.24436965 -0.44436701 0.089208569 -0.37795052 -20.719409 0 881700 -20.719411 -20.719411 -0.16601197 -0.032177409 -0.19392463 -0.27193386 -20.719411 0 881800 -20.719411 -20.719411 -0.15979116 -0.22870617 -0.1459895 -0.10467782 -20.719411 0 881900 -20.719411 -20.719411 -0.1795763 -0.38679689 0.27013063 -0.42206264 -20.719411 0 882000 -20.719411 -20.719411 -0.054731597 -0.0101456 -0.0819921 -0.072057091 -20.719411 0 882100 -20.719411 -20.719411 -0.036131712 -0.069413539 -0.016684964 -0.022296632 -20.719411 0 882200 -20.719411 -20.719411 0.0060227464 -0.0015976789 0.010262784 0.0094031339 -20.719411 0 882300 -20.719411 -20.719411 0.00044468541 0.00051779611 0.0013044258 -0.00048816572 -20.719411 0 882400 -20.719411 -20.719411 -2.8933947e-06 -1.9783205e-05 2.6993005e-05 -1.5889984e-05 -20.719411 0 882500 -20.719411 -20.719411 -2.3676222e-05 -3.4278976e-05 -1.7528852e-05 -1.9220839e-05 -20.719411 0 882548 -20.719411 -20.719411 4.2224196e-10 -6.5212612e-09 3.0127576e-09 4.7752295e-09 -20.719411 0 Loop time of 1.40378 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.71745404 -20.7194111188 -20.7194111188 Force two-norm initial, final = 0.261576 1.79888e-10 Force max component initial, final = 0.245851 3.73829e-11 Final line search alpha, max atom move = 0.5 1.86915e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.183 | 1.183 | 1.183 | 0.0 | 84.27 Neigh | 0.033713 | 0.033713 | 0.033713 | 0.0 | 2.40 Comm | 0.050777 | 0.050777 | 0.050777 | 0.0 | 3.62 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.07 Other | | 0.1351 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54524 ave 54524 max 54524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54524 Ave neighs/atom = 470.034 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 : 882548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882548 -20.699384 -20.699384 78.610575 25.034011 -14.149377 224.94709 -20.699384 0 882600 -20.70182 -20.70182 -2.5197997 -12.666569 -12.97049 18.07766 -20.70182 0 882700 -20.701877 -20.701877 0.45899499 -0.68337435 -0.64419811 2.7045574 -20.701877 0 882800 -20.70188 -20.70188 -0.61038365 -0.25655975 -0.60933639 -0.9652548 -20.70188 0 882900 -20.701881 -20.701881 0.33547038 0.11235097 0.50951948 0.3845407 -20.701881 0 883000 -20.701881 -20.701881 -0.025906228 0.018245932 -0.047391485 -0.04857313 -20.701881 0 883100 -20.701881 -20.701881 -0.0024104739 -0.00027456445 -0.0041949022 -0.002761955 -20.701881 0 883200 -20.701881 -20.701881 -0.00017411823 0.00014285912 -0.00020253401 -0.00046267981 -20.701881 0 883300 -20.701881 -20.701881 5.7664727e-06 -1.6546172e-05 -1.0153282e-05 4.3998872e-05 -20.701881 0 883316 -20.701881 -20.701881 2.2115212e-06 1.7205277e-06 -1.9429169e-06 6.8569528e-06 -20.701881 0 Loop time of 1.05056 on 1 procs for 768 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6993844527 -20.7018810348 -20.7018810348 Force two-norm initial, final = 0.299884 1.17178e-08 Force max component initial, final = 0.286337 8.72732e-09 Final line search alpha, max atom move = 1 8.72732e-09 Iterations, force evaluations = 768 1535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86003 | 0.86003 | 0.86003 | 0.0 | 81.86 Neigh | 0.052986 | 0.052986 | 0.052986 | 0.0 | 5.04 Comm | 0.038752 | 0.038752 | 0.038752 | 0.0 | 3.69 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.07 Other | | 0.09793 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54505 ave 54505 max 54505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54505 Ave neighs/atom = 469.871 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883316 -20.681757 -20.681757 79.091553 13.368204 -8.446682 232.35314 -20.681757 0 883400 -20.684335 -20.684335 1.495721 2.34271 3.2407672 -1.0963144 -20.684335 0 883500 -20.684354 -20.684354 0.031205097 -0.015406962 -0.025621524 0.13464378 -20.684354 0 883600 -20.684354 -20.684354 -0.0056199452 -0.038481914 -0.039875123 0.061497201 -20.684354 0 883700 -20.684355 -20.684355 -0.079991841 -0.088472687 -0.094269373 -0.057233463 -20.684355 0 883800 -20.684355 -20.684355 0.0013561849 0.0028882954 0.0022371817 -0.0010569223 -20.684355 0 883900 -20.684355 -20.684355 0.0011969954 0.00040711221 0.0038012503 -0.00061737648 -20.684355 0 884000 -20.684355 -20.684355 0.00064561566 -0.0009550901 0.0017611856 0.0011307515 -20.684355 0 884100 -20.684355 -20.684355 -0.00028326719 -0.00042696546 -8.9457762e-05 -0.00033337836 -20.684355 0 884200 -20.684355 -20.684355 -0.00012339351 -0.00020827971 -6.1354373e-05 -0.00010054645 -20.684355 0 884300 -20.684355 -20.684355 -1.2667452e-05 -3.2127087e-05 4.6032258e-06 -1.0478497e-05 -20.684355 0 884305 -20.684355 -20.684355 4.6270607e-06 2.1311037e-05 5.6961311e-06 -1.3125986e-05 -20.684355 0 Loop time of 1.33074 on 1 procs for 989 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6817569654 -20.6843545051 -20.6843545051 Force two-norm initial, final = 0.307994 3.87625e-08 Force max component initial, final = 0.295944 2.71641e-08 Final line search alpha, max atom move = 1 2.71641e-08 Iterations, force evaluations = 989 1975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.12 | 1.12 | 1.12 | 0.0 | 84.16 Neigh | 0.032982 | 0.032982 | 0.032982 | 0.0 | 2.48 Comm | 0.047952 | 0.047952 | 0.047952 | 0.0 | 3.60 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.07 Other | | 0.1287 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54497 ave 54497 max 54497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54497 Ave neighs/atom = 469.802 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 : 884305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884305 -20.665494 -20.665494 75.03213 4.9444772 -4.703085 224.855 -20.665494 0 884400 -20.667875 -20.667875 0.42422733 0.62539996 1.4244462 -0.77716415 -20.667875 0 884500 -20.667882 -20.667882 -0.029573717 0.50770712 -0.35454948 -0.24187879 -20.667882 0 884600 -20.667883 -20.667883 0.10758006 0.087354544 0.17374995 0.061635685 -20.667883 0 884700 -20.667883 -20.667883 0.0028444527 0.015847201 0.01811233 -0.025426173 -20.667883 0 884800 -20.667883 -20.667883 -0.0050648097 0.0061061185 0.0079494435 -0.029249991 -20.667883 0 884900 -20.667883 -20.667883 -0.008678929 -0.0034077867 -0.0033657667 -0.019263234 -20.667883 0 885000 -20.667883 -20.667883 -0.010784663 -0.0086904229 -0.0098937871 -0.01376978 -20.667883 0 885100 -20.667883 -20.667883 -0.0023933577 0.0047252761 0.001575288 -0.013480637 -20.667883 0 885200 -20.667883 -20.667883 -0.00089129179 -0.0011744138 -0.00082487391 -0.00067458766 -20.667883 0 885300 -20.667883 -20.667883 9.8408339e-06 -5.8998221e-05 -9.4389418e-05 0.00018291014 -20.667883 0 885362 -20.667883 -20.667883 -9.8606279e-09 -5.0730028e-08 -1.7957637e-08 3.910578e-08 -20.667883 0 Loop time of 1.39331 on 1 procs for 1057 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 = -20.6654937894 -20.667882681 -20.667882681 Force two-norm initial, final = 0.297386 6.30135e-09 Force max component initial, final = 0.286577 1.41127e-09 Final line search alpha, max atom move = 0.5 7.05636e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1742 | 1.1742 | 1.1742 | 0.0 | 84.27 Neigh | 0.033506 | 0.033506 | 0.033506 | 0.0 | 2.40 Comm | 0.050394 | 0.050394 | 0.050394 | 0.0 | 3.62 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.07 Other | | 0.134 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54477 ave 54477 max 54477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54477 Ave neighs/atom = 469.629 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885362 -20.650989 -20.650989 68.254601 -1.1374695 -1.9951273 207.8964 -20.650989 0 885400 -20.652924 -20.652924 -2.361816 -2.921332 -2.1948288 -1.9692871 -20.652924 0 885500 -20.653016 -20.653016 -0.46189809 0.29664443 -0.45885938 -1.2234793 -20.653016 0 885600 -20.653019 -20.653019 0.059430494 0.29469859 -0.37459952 0.25819241 -20.653019 0 885700 -20.653019 -20.653019 0.013076252 -0.014468247 0.016015914 0.03768109 -20.653019 0 885800 -20.653019 -20.653019 -0.00015306489 -0.0022258962 0.0013842796 0.00038242197 -20.653019 0 885895 -20.653019 -20.653019 -7.2845616e-05 -6.5041933e-05 -0.00011542909 -3.8065821e-05 -20.653019 0 Loop time of 0.711667 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 = -20.6509887479 -20.6530188257 -20.6530188257 Force two-norm initial, final = 0.274715 1.79177e-07 Force max component initial, final = 0.26513 1.47286e-07 Final line search alpha, max atom move = 1 1.47286e-07 Iterations, force evaluations = 533 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58021 | 0.58021 | 0.58021 | 0.0 | 81.53 Neigh | 0.039261 | 0.039261 | 0.039261 | 0.0 | 5.52 Comm | 0.026396 | 0.026396 | 0.026396 | 0.0 | 3.71 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.07 Other | | 0.06523 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54415 ave 54415 max 54415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54415 Ave neighs/atom = 469.095 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 : 885895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885895 -20.638381 -20.638381 60.249262 -4.5109645 -0.77846815 186.03722 -20.638381 0 885900 -20.63938 -20.63938 -125.5777 -117.98633 -114.00954 -144.73723 -20.63938 0 886000 -20.639992 -20.639992 8.6306715 6.0483975 15.516328 4.3272887 -20.639992 0 886100 -20.640001 -20.640001 0.0075208226 0.068919777 -0.11084574 0.064488426 -20.640001 0 886200 -20.640001 -20.640001 -0.015577575 -0.0088675656 -0.024987163 -0.012877998 -20.640001 0 886300 -20.640001 -20.640001 0.0057635166 0.0042156305 0.0032631476 0.0098117718 -20.640001 0 886366 -20.640001 -20.640001 -0.00012072883 0.0001555285 -7.0930367e-05 -0.00044678463 -20.640001 0 Loop time of 0.66419 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 = linesearch alpha is zero Energy initial, next-to-last, final = -20.6383809466 -20.6400014336 -20.6400014336 Force two-norm initial, final = 0.245753 7.39682e-07 Force max component initial, final = 0.237396 5.7012e-07 Final line search alpha, max atom move = 0.5 2.8506e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.534 | 0.534 | 0.534 | 0.0 | 80.40 Neigh | 0.042569 | 0.042569 | 0.042569 | 0.0 | 6.41 Comm | 0.024904 | 0.024904 | 0.024904 | 0.0 | 3.75 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.01 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.07 Other | | 0.06216 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54347 ave 54347 max 54347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54347 Ave neighs/atom = 468.509 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886366 -20.640517 -20.640517 -2.1444149 -0.47128641 0.77225873 -6.734217 -20.640517 0 886400 -20.64052 -20.64052 0.081115266 0.067393494 0.036676232 0.13927607 -20.64052 0 886500 -20.64052 -20.64052 -0.0022988671 -0.0045896395 0.0012128769 -0.0035198387 -20.64052 0 886600 -20.64052 -20.64052 -7.7075199e-05 -0.00016705105 3.3377399e-05 -9.7551949e-05 -20.64052 0 886619 -20.64052 -20.64052 -7.5639481e-06 1.8032278e-05 -2.6903905e-05 -1.3820217e-05 -20.64052 0 Loop time of 0.354818 on 1 procs for 253 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 = -20.6405174469 -20.6405198946 -20.6405198946 Force two-norm initial, final = 0.00896529 6.30509e-08 Force max component initial, final = 0.00859808 3.43494e-08 Final line search alpha, max atom move = 0.5 1.71747e-08 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30589 | 0.30589 | 0.30589 | 0.0 | 86.21 Neigh | 0.0018251 | 0.0018251 | 0.0018251 | 0.0 | 0.51 Comm | 0.012279 | 0.012279 | 0.012279 | 0.0 | 3.46 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.08 Other | | 0.03449 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54319 ave 54319 max 54319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54319 Ave neighs/atom = 468.267 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 : 886619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886619 -20.628142 -20.628142 51.639591 -7.0635634 0.0064980361 161.97584 -20.628142 0 886700 -20.629366 -20.629366 -4.1281591 0.93227668 -13.186723 -0.13003145 -20.629366 0 886800 -20.629374 -20.629374 0.068000477 0.0040275191 0.12514369 0.074830217 -20.629374 0 886900 -20.629374 -20.629374 0.00029441347 0.0073982502 0.0013692303 -0.0078842401 -20.629374 0 887000 -20.629374 -20.629374 -0.018543733 -0.019454504 -0.01804154 -0.018135156 -20.629374 0 887100 -20.629374 -20.629374 0.0038388892 0.0016992859 0.0062824445 0.0035349371 -20.629374 0 887151 -20.629374 -20.629374 -0.0026453492 -0.0021193277 -0.0032242849 -0.002592435 -20.629374 0 Loop time of 0.697358 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 = -20.6281424015 -20.6293741429 -20.6293741429 Force two-norm initial, final = 0.213984 5.98377e-06 Force max component initial, final = 0.206802 4.11841e-06 Final line search alpha, max atom move = 1 4.11841e-06 Iterations, force evaluations = 532 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57737 | 0.57737 | 0.57737 | 0.0 | 82.79 Neigh | 0.028812 | 0.028812 | 0.028812 | 0.0 | 4.13 Comm | 0.025639 | 0.025639 | 0.025639 | 0.0 | 3.68 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.07 Other | | 0.06497 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54274 ave 54274 max 54274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54274 Ave neighs/atom = 467.879 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 : 887151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887151 -20.619158 -20.619158 42.743462 -8.2532313 0.2163278 136.26729 -20.619158 0 887200 -20.62001 -20.62001 5.2919307 13.856324 -5.0633677 7.0828364 -20.62001 0 887300 -20.620041 -20.620041 -0.84418283 -0.63323751 -0.50148091 -1.3978301 -20.620041 0 887400 -20.620042 -20.620042 0.09280001 0.84997213 -0.20288097 -0.36869113 -20.620042 0 887500 -20.620043 -20.620043 0.033717949 -0.025847058 0.082355901 0.044645004 -20.620043 0 887600 -20.620043 -20.620043 0.003087029 0.0048465445 0.0043397666 7.4775949e-05 -20.620043 0 887669 -20.620043 -20.620043 -2.8800115e-05 -8.2793361e-05 0.00030960313 -0.00031321011 -20.620043 0 Loop time of 0.687262 on 1 procs for 518 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6191575337 -20.6200426286 -20.6200426286 Force two-norm initial, final = 0.180172 6.95388e-07 Force max component initial, final = 0.174065 4.00088e-07 Final line search alpha, max atom move = 1 4.00088e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.568 | 0.568 | 0.568 | 0.0 | 82.65 Neigh | 0.029353 | 0.029353 | 0.029353 | 0.0 | 4.27 Comm | 0.025175 | 0.025175 | 0.025175 | 0.0 | 3.66 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.07 Other | | 0.06411 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54230 ave 54230 max 54230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54230 Ave neighs/atom = 467.5 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 : 887669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887669 -20.611836 -20.611836 34.622967 -8.2677925 0.5002842 111.63641 -20.611836 0 887700 -20.612395 -20.612395 3.5713878 7.9119621 1.9357597 0.86644161 -20.612395 0 887800 -20.612437 -20.612437 0.051402989 0.08613024 0.093463488 -0.025384761 -20.612437 0 887900 -20.612438 -20.612438 0.051469601 -0.014425081 0.16768553 0.0011483485 -20.612438 0 888000 -20.612438 -20.612438 0.059090292 0.059825516 -0.0092618677 0.12670723 -20.612438 0 888100 -20.612438 -20.612438 0.01520697 0.014078293 0.01812431 0.013418307 -20.612438 0 888200 -20.612438 -20.612438 0.00012201841 0.0004186914 0.00016236677 -0.00021500294 -20.612438 0 888300 -20.612438 -20.612438 1.4935417e-05 3.6627622e-05 7.2634742e-06 9.1515421e-07 -20.612438 0 888391 -20.612438 -20.612438 9.614015e-07 2.9932828e-07 2.7392262e-07 2.3109536e-06 -20.612438 0 Loop time of 0.944403 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 = -20.6118360101 -20.6124380135 -20.6124380135 Force two-norm initial, final = 0.147708 5.03936e-09 Force max component initial, final = 0.142663 2.95323e-09 Final line search alpha, max atom move = 1 2.95323e-09 Iterations, force evaluations = 722 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79576 | 0.79576 | 0.79576 | 0.0 | 84.26 Neigh | 0.024175 | 0.024175 | 0.024175 | 0.0 | 2.56 Comm | 0.033989 | 0.033989 | 0.033989 | 0.0 | 3.60 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.07 Other | | 0.08968 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54217 ave 54217 max 54217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54217 Ave neighs/atom = 467.388 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 : 888391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888391 -20.606087 -20.606087 26.999655 -7.3662263 0.69939026 87.665802 -20.606087 0 888400 -20.606373 -20.606373 10.249512 14.235355 -36.402061 52.915242 -20.606373 0 888500 -20.606465 -20.606465 0.25892442 0.48289745 0.36970924 -0.075833424 -20.606465 0 888600 -20.606465 -20.606465 -0.070834912 -0.035334351 -0.12696893 -0.050201456 -20.606465 0 888700 -20.606466 -20.606466 -0.017308132 0.024568707 -0.034815886 -0.041677218 -20.606466 0 888800 -20.606466 -20.606466 0.0072386611 0.0072844779 0.0010279166 0.013403589 -20.606466 0 888900 -20.606466 -20.606466 -0.0018798042 -0.0029684777 -0.0028578678 0.000186933 -20.606466 0 888928 -20.606466 -20.606466 0.0010380261 0.001004638 0.002105711 3.7293698e-06 -20.606466 0 Loop time of 0.750988 on 1 procs for 537 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6060870349 -20.6064655229 -20.6064655229 Force two-norm initial, final = 0.116081 3.07401e-06 Force max component initial, final = 0.11207 2.69258e-06 Final line search alpha, max atom move = 1 2.69258e-06 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62968 | 0.62968 | 0.62968 | 0.0 | 83.85 Neigh | 0.018939 | 0.018939 | 0.018939 | 0.0 | 2.52 Comm | 0.027423 | 0.027423 | 0.027423 | 0.0 | 3.65 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.07 Other | | 0.0743 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54169 ave 54169 max 54169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54169 Ave neighs/atom = 466.974 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 : 888928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888928 -20.601831 -20.601831 19.666586 -5.8291831 0.31401697 64.514925 -20.601831 0 889000 -20.602032 -20.602032 -0.90222552 2.1156422 -0.79992099 -4.0223977 -20.602032 0 889100 -20.60204 -20.60204 1.4811456 1.5623273 2.4040909 0.47701873 -20.60204 0 889200 -20.602041 -20.602041 -0.27940021 -0.11655533 0.057590133 -0.77923544 -20.602041 0 889300 -20.602041 -20.602041 -0.026302333 -0.080304949 -0.017389286 0.018787237 -20.602041 0 889400 -20.602041 -20.602041 0.0036851405 -0.00099436248 0.0038386738 0.0082111101 -20.602041 0 889500 -20.602041 -20.602041 6.6615525e-05 6.307836e-05 6.1503213e-05 7.5265001e-05 -20.602041 0 889600 -20.602041 -20.602041 2.0686006e-06 3.183951e-06 1.8186558e-06 1.2031948e-06 -20.602041 0 889639 -20.602041 -20.602041 -3.0472654e-09 5.0050387e-08 -1.006945e-07 4.1502316e-08 -20.602041 0 Loop time of 0.933041 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 = -20.60183052 -20.6020408234 -20.6020408234 Force two-norm initial, final = 0.0854923 3.87418e-10 Force max component initial, final = 0.0824979 1.28787e-10 Final line search alpha, max atom move = 0.5 6.43936e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79568 | 0.79568 | 0.79568 | 0.0 | 85.28 Neigh | 0.013127 | 0.013127 | 0.013127 | 0.0 | 1.41 Comm | 0.033231 | 0.033231 | 0.033231 | 0.0 | 3.56 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.07 Other | | 0.09018 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54180 ave 54180 max 54180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54180 Ave neighs/atom = 467.069 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 : 889639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889639 -20.599005 -20.599005 12.76851 -4.0909182 -0.025093486 42.421542 -20.599005 0 889700 -20.599094 -20.599094 1.2362248 2.3391711 0.45661693 0.91288626 -20.599094 0 889800 -20.599097 -20.599097 0.61568835 0.3839033 1.0373895 0.42577229 -20.599097 0 889900 -20.599098 -20.599098 -0.13600894 -0.72542792 -0.32031386 0.63771496 -20.599098 0 890000 -20.599099 -20.599099 -0.85838269 0.025326773 -0.36344958 -2.2370253 -20.599099 0 890100 -20.599099 -20.599099 -0.013364504 -0.077951998 0.068676792 -0.030818304 -20.599099 0 890200 -20.599099 -20.599099 -0.0057210352 -0.021060321 -0.021453529 0.025350745 -20.599099 0 890300 -20.599099 -20.599099 -0.00079897519 -0.0032841703 -0.00016805209 0.0010552968 -20.599099 0 890400 -20.599099 -20.599099 0.00089177727 0.00048138949 0.0016238912 0.00057005107 -20.599099 0 890500 -20.599099 -20.599099 3.4316765e-06 1.9514703e-06 3.8548553e-06 4.4887039e-06 -20.599099 0 890517 -20.599099 -20.599099 -2.757682e-08 5.3902126e-08 -1.8839176e-07 5.1759176e-08 -20.599099 0 Loop time of 1.14289 on 1 procs for 878 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.5990048395 -20.5990990188 -20.5990990188 Force two-norm initial, final = 0.0562754 6.35035e-10 Force max component initial, final = 0.0542579 2.40988e-10 Final line search alpha, max atom move = 1 2.40988e-10 Iterations, force evaluations = 878 1755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97963 | 0.97963 | 0.97963 | 0.0 | 85.72 Neigh | 0.0088985 | 0.0088985 | 0.0088985 | 0.0 | 0.78 Comm | 0.040829 | 0.040829 | 0.040829 | 0.0 | 3.57 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.07 Other | | 0.1125 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54216 ave 54216 max 54216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54216 Ave neighs/atom = 467.379 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 : 890517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890517 -20.597571 -20.597571 6.3715236 -1.8747025 -0.31778295 21.307056 -20.597571 0 890600 -20.597597 -20.597597 0.34591712 1.1545833 0.40682962 -0.52366156 -20.597597 0 890700 -20.597597 -20.597597 0.012614891 0.046304106 -0.011331407 0.0028719757 -20.597597 0 890800 -20.597597 -20.597597 0.025835054 0.048441469 -0.045242052 0.074305744 -20.597597 0 890900 -20.597597 -20.597597 -0.0062563533 -0.037039278 0.02570382 -0.0074336023 -20.597597 0 891000 -20.597597 -20.597597 0.0019423013 -0.0051614082 0.0083474183 0.0026408938 -20.597597 0 891100 -20.597597 -20.597597 -1.7985384e-06 -6.3081042e-07 -1.5289775e-05 1.052497e-05 -20.597597 0 891200 -20.597597 -20.597597 1.4195877e-06 1.1589093e-05 -8.209557e-06 8.7922739e-07 -20.597597 0 891223 -20.597597 -20.597597 6.8707399e-09 6.5915146e-09 7.7038701e-09 6.3168351e-09 -20.597597 0 Loop time of 0.940301 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 = -20.5975714547 -20.5975970323 -20.5975970323 Force two-norm initial, final = 0.0283072 8.82722e-10 Force max component initial, final = 0.027256 2.4894e-10 Final line search alpha, max atom move = 0.5 1.2447e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80777 | 0.80777 | 0.80777 | 0.0 | 85.91 Neigh | 0.0044589 | 0.0044589 | 0.0044589 | 0.0 | 0.47 Comm | 0.0336 | 0.0336 | 0.0336 | 0.0 | 3.57 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.08 Other | | 0.09359 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54161 ave 54161 max 54161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54161 Ave neighs/atom = 466.905 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 : 891223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891223 -20.597502 -20.597502 0.41960521 0.27000698 -0.38793553 1.3767442 -20.597502 0 891300 -20.597504 -20.597504 -0.31397707 0.1640599 -0.79801059 -0.30798052 -20.597504 0 891400 -20.597504 -20.597504 -0.011869444 0.030366039 -0.054794664 -0.011179707 -20.597504 0 891500 -20.597504 -20.597504 9.503223e-05 -0.00042792574 0.00032888844 0.00038413399 -20.597504 0 891578 -20.597504 -20.597504 1.1932083e-06 1.5944935e-06 -3.0570583e-06 5.0421896e-06 -20.597504 0 Loop time of 0.454314 on 1 procs for 355 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 = -20.5975022945 -20.5975040637 -20.5975040637 Force two-norm initial, final = 0.00264029 3.87725e-07 Force max component initial, final = 0.00176126 7.60133e-08 Final line search alpha, max atom move = 0.5 3.80066e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39357 | 0.39357 | 0.39357 | 0.0 | 86.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016038 | 0.016038 | 0.016038 | 0.0 | 3.53 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.07 Other | | 0.0443 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54174 ave 54174 max 54174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54174 Ave neighs/atom = 467.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891578 -20.598795 -20.598795 -5.623468 1.6893701 -0.19085601 -18.368918 -20.598795 0 891600 -20.598813 -20.598813 0.17156496 0.16111324 -0.19181514 0.54539677 -20.598813 0 891700 -20.598814 -20.598814 0.020527284 0.11928587 -0.051919194 -0.0057848231 -20.598814 0 891800 -20.598814 -20.598814 -0.23868884 -0.12872933 -0.21599665 -0.37134055 -20.598814 0 891900 -20.598815 -20.598815 -0.0042650198 -0.0020574921 0.0037802671 -0.014517834 -20.598815 0 892000 -20.598815 -20.598815 0.00042800781 0.00055914551 0.00018004547 0.00054483245 -20.598815 0 892100 -20.598815 -20.598815 4.99395e-05 9.5704739e-05 3.9659775e-06 5.0147784e-05 -20.598815 0 892200 -20.598815 -20.598815 -2.6423721e-06 -5.0013645e-06 5.7440967e-06 -8.6698485e-06 -20.598815 0 892255 -20.598815 -20.598815 -1.5122039e-06 -7.7315909e-06 6.7039966e-06 -3.5090174e-06 -20.598815 0 Loop time of 0.873674 on 1 procs for 677 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 = -20.5987947096 -20.5988145004 -20.5988145004 Force two-norm initial, final = 0.0244019 1.40347e-08 Force max component initial, final = 0.0234994 9.89035e-09 Final line search alpha, max atom move = 1 9.89035e-09 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75384 | 0.75384 | 0.75384 | 0.0 | 86.28 Neigh | 0.003607 | 0.003607 | 0.003607 | 0.0 | 0.41 Comm | 0.030693 | 0.030693 | 0.030693 | 0.0 | 3.51 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.07 Other | | 0.0848 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54171 ave 54171 max 54171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54171 Ave neighs/atom = 466.991 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 : 892255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892255 -20.601472 -20.601472 -11.569342 3.222195 -0.32228249 -37.607939 -20.601472 0 892300 -20.601548 -20.601548 0.70613925 1.4850436 -0.13947245 0.77284657 -20.601548 0 892400 -20.601551 -20.601551 -0.10551762 -0.11987129 -0.14354666 -0.05313491 -20.601551 0 892500 -20.601551 -20.601551 0.016798004 0.069008038 0.0078592699 -0.026473297 -20.601551 0 892600 -20.601551 -20.601551 -0.034638265 -0.04078321 -0.0047631576 -0.058368427 -20.601551 0 892700 -20.601552 -20.601552 -0.0027573494 -0.0026923356 -0.004972694 -0.00060701866 -20.601552 0 892800 -20.601552 -20.601552 -1.082016e-05 -9.4945406e-06 -1.0004957e-05 -1.2960982e-05 -20.601552 0 892842 -20.601552 -20.601552 -3.5807081e-06 -1.5132103e-05 -7.983188e-06 1.2373167e-05 -20.601552 0 Loop time of 0.783293 on 1 procs for 587 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.60147199 -20.6015515065 -20.6015515065 Force two-norm initial, final = 0.0498383 2.87387e-08 Force max component initial, final = 0.0481088 1.93545e-08 Final line search alpha, max atom move = 1 1.93545e-08 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66798 | 0.66798 | 0.66798 | 0.0 | 85.28 Neigh | 0.009439 | 0.009439 | 0.009439 | 0.0 | 1.21 Comm | 0.028379 | 0.028379 | 0.028379 | 0.0 | 3.62 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.08 Other | | 0.07678 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54120 ave 54120 max 54120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54120 Ave neighs/atom = 466.552 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892842 -20.605586 -20.605586 -17.751889 4.4899913 -0.55576986 -57.189888 -20.605586 0 892900 -20.605766 -20.605766 0.47587223 0.53747438 0.49351047 0.39663184 -20.605766 0 893000 -20.605768 -20.605768 -0.11791976 0.07822828 -0.055121886 -0.37686569 -20.605768 0 893100 -20.605768 -20.605768 -0.0029991551 -0.0062276082 0.0083891872 -0.011159044 -20.605768 0 893200 -20.605768 -20.605768 -0.0057058397 -0.005431972 -0.0057444445 -0.0059411026 -20.605768 0 893206 -20.605768 -20.605768 2.5946325e-05 2.9389397e-05 1.6774043e-05 3.1675536e-05 -20.605768 0 Loop time of 0.483662 on 1 procs for 364 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 = -20.6055858545 -20.6057683402 -20.6057683402 Force two-norm initial, final = 0.0756789 8.03613e-07 Force max component initial, final = 0.0731484 1.93904e-07 Final line search alpha, max atom move = 0.5 9.69522e-08 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40711 | 0.40711 | 0.40711 | 0.0 | 84.17 Neigh | 0.013206 | 0.013206 | 0.013206 | 0.0 | 2.73 Comm | 0.017333 | 0.017333 | 0.017333 | 0.0 | 3.58 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.07 Other | | 0.04559 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54157 ave 54157 max 54157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54157 Ave neighs/atom = 466.871 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 : 893206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893206 -20.611191 -20.611191 -23.539465 5.9460811 -0.61763663 -75.94684 -20.611191 0 893300 -20.611518 -20.611518 -0.64409009 -0.51859669 -0.47173868 -0.94193489 -20.611518 0 893400 -20.611519 -20.611519 -0.0054484236 -0.55114738 0.17445272 0.36034939 -20.611519 0 893500 -20.611519 -20.611519 0.15582827 0.054834021 0.33084548 0.081805312 -20.611519 0 893600 -20.611519 -20.611519 -0.0014589626 -0.0094473959 -0.0044981805 0.0095686886 -20.611519 0 893700 -20.611519 -20.611519 0.00024993162 0.00091117854 0.00024348513 -0.00040486882 -20.611519 0 893800 -20.611519 -20.611519 0.00022619099 0.00053140796 -0.00063684476 0.00078400978 -20.611519 0 893900 -20.611519 -20.611519 -1.4238905e-05 -1.763857e-05 -1.5751388e-05 -9.3267555e-06 -20.611519 0 894000 -20.611519 -20.611519 -8.3964399e-08 -5.2846918e-08 -2.1135085e-08 -1.7791119e-07 -20.611519 0 894100 -20.611519 -20.611519 -4.3642247e-09 4.1955946e-10 -1.8985892e-08 5.4736583e-09 -20.611519 0 894120 -20.611519 -20.611519 3.2382612e-09 2.5908799e-09 7.6324139e-10 6.3606621e-09 -20.611519 0 Loop time of 1.176 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 = -20.6111912194 -20.6115190088 -20.6115190088 Force two-norm initial, final = 0.100504 1.20409e-11 Force max component initial, final = 0.0971192 8.13383e-12 Final line search alpha, max atom move = 1 8.13383e-12 Iterations, force evaluations = 914 1825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0043 | 1.0043 | 1.0043 | 0.0 | 85.40 Neigh | 0.01616 | 0.01616 | 0.01616 | 0.0 | 1.37 Comm | 0.041779 | 0.041779 | 0.041779 | 0.0 | 3.55 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.07 Other | | 0.1127 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54162 ave 54162 max 54162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54162 Ave neighs/atom = 466.914 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 : 894120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894120 -20.618369 -20.618369 -29.702192 6.3863075 -0.54703095 -94.945852 -20.618369 0 894200 -20.618882 -20.618882 -0.44316642 -0.84507141 -0.79932247 0.31489461 -20.618882 0 894300 -20.618888 -20.618888 -0.44683119 -0.63816959 -0.5315905 -0.17073349 -20.618888 0 894400 -20.618888 -20.618888 -0.26601836 -0.64503605 -0.22376359 0.070744583 -20.618888 0 894500 -20.618888 -20.618888 -0.025365451 0.44355687 -0.17806637 -0.34158685 -20.618888 0 894600 -20.618888 -20.618888 -0.00027135892 1.3662953e-05 -0.0012493597 0.00042161995 -20.618888 0 894700 -20.618888 -20.618888 -0.00011698355 -0.00018917165 -8.5546363e-05 -7.6232625e-05 -20.618888 0 894800 -20.618888 -20.618888 -2.0924775e-06 3.3954329e-07 -2.8736371e-06 -3.7433386e-06 -20.618888 0 894870 -20.618888 -20.618888 -4.4905645e-07 -2.5188835e-07 -4.8789201e-07 -6.0738899e-07 -20.618888 0 Loop time of 0.975511 on 1 procs for 750 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6183685156 -20.6188883179 -20.6188883179 Force two-norm initial, final = 0.125534 1.04878e-09 Force max component initial, final = 0.121381 7.76497e-10 Final line search alpha, max atom move = 1 7.76497e-10 Iterations, force evaluations = 750 1499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82317 | 0.82317 | 0.82317 | 0.0 | 84.38 Neigh | 0.025136 | 0.025136 | 0.025136 | 0.0 | 2.58 Comm | 0.03504 | 0.03504 | 0.03504 | 0.0 | 3.59 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.07 Other | | 0.09132 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54200 ave 54200 max 54200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54200 Ave neighs/atom = 467.241 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 : 894870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894870 -20.627214 -20.627214 -35.464953 6.8442138 -0.067285018 -113.17179 -20.627214 0 894900 -20.627909 -20.627909 -14.955184 -24.243505 -4.1664499 -16.455596 -20.627909 0 895000 -20.627969 -20.627969 0.0036381042 0.02835554 -0.024557771 0.007116544 -20.627969 0 895100 -20.62797 -20.62797 0.013836988 0.074715593 -0.074585835 0.041381206 -20.62797 0 895200 -20.62797 -20.62797 0.0073893297 0.0064604988 0.0087733994 0.0069340911 -20.62797 0 895300 -20.62797 -20.62797 -0.00023146036 0.00015895193 -0.00011167462 -0.00074165838 -20.62797 0 895400 -20.62797 -20.62797 -2.9041104e-06 3.4027307e-05 6.3751813e-05 -0.00010649145 -20.62797 0 895500 -20.62797 -20.62797 5.1393233e-06 9.0248069e-06 7.7118504e-06 -1.3186875e-06 -20.62797 0 895520 -20.62797 -20.62797 1.216637e-05 1.4860281e-05 1.7696766e-05 3.9420641e-06 -20.62797 0 Loop time of 0.886611 on 1 procs for 650 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6272140896 -20.6279697012 -20.6279697012 Force two-norm initial, final = 0.149601 3.02797e-08 Force max component initial, final = 0.144631 2.26078e-08 Final line search alpha, max atom move = 1 2.26078e-08 Iterations, force evaluations = 650 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74822 | 0.74822 | 0.74822 | 0.0 | 84.39 Neigh | 0.018358 | 0.018358 | 0.018358 | 0.0 | 2.07 Comm | 0.032043 | 0.032043 | 0.032043 | 0.0 | 3.61 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.07 Other | | 0.0872 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54228 ave 54228 max 54228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54228 Ave neighs/atom = 467.483 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 : 895520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895520 -20.637814 -20.637814 -41.756447 5.9431745 -0.074102217 -131.13841 -20.637814 0 895600 -20.638826 -20.638826 -0.18055322 0.41017964 -0.55353294 -0.39830637 -20.638826 0 895700 -20.638851 -20.638851 -0.13469864 -1.1121334 0.20394061 0.5040969 -20.638851 0 895800 -20.638851 -20.638851 -0.0032952129 -0.0076199145 -0.0018170999 -0.00044862439 -20.638851 0 895900 -20.638851 -20.638851 -8.0826887e-05 0.00062496915 -0.00056121728 -0.00030623253 -20.638851 0 896000 -20.638851 -20.638851 0.00017829925 0.00054062439 -0.00069938246 0.00069365582 -20.638851 0 896100 -20.638851 -20.638851 4.5591046e-06 -3.3028404e-06 1.3318456e-05 3.6616983e-06 -20.638851 0 896197 -20.638851 -20.638851 -4.9876948e-08 1.2107646e-07 -2.7150544e-07 7.9813846e-10 -20.638851 0 Loop time of 0.937102 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6378135554 -20.6388508006 -20.6388508006 Force two-norm initial, final = 0.17325 4.34794e-10 Force max component initial, final = 0.167523 3.46686e-10 Final line search alpha, max atom move = 1 3.46686e-10 Iterations, force evaluations = 677 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76371 | 0.76371 | 0.76371 | 0.0 | 81.50 Neigh | 0.050554 | 0.050554 | 0.050554 | 0.0 | 5.39 Comm | 0.034774 | 0.034774 | 0.034774 | 0.0 | 3.71 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.07 Other | | 0.08726 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54256 ave 54256 max 54256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54256 Ave neighs/atom = 467.724 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 : 896197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896197 -20.650237 -20.650237 -48.00733 4.0689574 0.33447621 -148.42542 -20.650237 0 896200 -20.650397 -20.650397 10.444137 -64.900818 -52.592776 148.82601 -20.650397 0 896300 -20.651583 -20.651583 -0.97567234 -2.3607417 -2.239684 1.6734087 -20.651583 0 896400 -20.651592 -20.651592 -0.064929061 -0.19562133 0.17260274 -0.1717686 -20.651592 0 896500 -20.651592 -20.651592 -0.0066424827 0.038991444 0.02015829 -0.079077182 -20.651592 0 896600 -20.651592 -20.651592 -0.0064801395 -0.023763842 -0.028171825 0.032495249 -20.651592 0 896700 -20.651592 -20.651592 -0.00028420989 -0.00078376263 -0.00089880854 0.0008299415 -20.651592 0 896800 -20.651592 -20.651592 0.00069218657 -0.00094950936 -0.0013098542 0.0043359232 -20.651592 0 896900 -20.651592 -20.651592 -0.00044500058 -0.00053133228 -0.00039197628 -0.00041169318 -20.651592 0 896903 -20.651592 -20.651592 -4.6109364e-07 9.3853153e-06 -1.054009e-05 -2.2850586e-07 -20.651592 0 Loop time of 0.936574 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 = -20.6502372444 -20.6515918299 -20.6515918299 Force two-norm initial, final = 0.195987 8.65254e-08 Force max component initial, final = 0.189515 1.73518e-08 Final line search alpha, max atom move = 0.5 8.67589e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7816 | 0.7816 | 0.7816 | 0.0 | 83.45 Neigh | 0.032389 | 0.032389 | 0.032389 | 0.0 | 3.46 Comm | 0.03407 | 0.03407 | 0.03407 | 0.0 | 3.64 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.07 Other | | 0.08775 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54276 ave 54276 max 54276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54276 Ave neighs/atom = 467.897 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 : 896903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896903 -20.664474 -20.664474 -53.861149 0.95639028 1.1905034 -163.73034 -20.664474 0 897000 -20.666144 -20.666144 0.42451166 0.23644508 0.13290782 0.90418208 -20.666144 0 897100 -20.666157 -20.666157 -0.073431528 -0.25350341 -0.11148229 0.14469113 -20.666157 0 897200 -20.666157 -20.666157 0.039516629 0.023825247 0.034882132 0.059842508 -20.666157 0 897300 -20.666157 -20.666157 0.0023117765 0.0042872369 0.048808592 -0.046160499 -20.666157 0 897400 -20.666157 -20.666157 4.4011781e-05 2.1345786e-05 1.8150553e-05 9.2539004e-05 -20.666157 0 897500 -20.666157 -20.666157 6.5953826e-07 3.8955677e-06 -5.2912145e-06 3.3742616e-06 -20.666157 0 897600 -20.666157 -20.666157 2.1640251e-07 -3.7349205e-08 2.3945824e-07 4.470985e-07 -20.666157 0 897646 -20.666157 -20.666157 -3.1875915e-08 -1.6041346e-07 -1.3422222e-07 1.9900794e-07 -20.666157 0 Loop time of 1.05324 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 = -20.6644742135 -20.6661574727 -20.6661574727 Force two-norm initial, final = 0.216177 3.98193e-10 Force max component initial, final = 0.208943 2.5397e-10 Final line search alpha, max atom move = 1 2.5397e-10 Iterations, force evaluations = 743 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86334 | 0.86334 | 0.86334 | 0.0 | 81.97 Neigh | 0.049396 | 0.049396 | 0.049396 | 0.0 | 4.69 Comm | 0.038977 | 0.038977 | 0.038977 | 0.0 | 3.70 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.07 Other | | 0.1006 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54323 ave 54323 max 54323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54323 Ave neighs/atom = 468.302 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 : 897646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897646 -20.680367 -20.680367 -58.420767 -3.4881684 2.7494551 -174.52359 -20.680367 0 897700 -20.682279 -20.682279 -8.1524833 -20.473229 -4.341216 0.35699481 -20.682279 0 897800 -20.682336 -20.682336 0.10722718 0.31774502 0.45811614 -0.45417962 -20.682336 0 897900 -20.682337 -20.682337 0.0028168098 0.0081144347 -0.1297448 0.1300808 -20.682337 0 898000 -20.682337 -20.682337 -0.00021874066 -0.001249291 0.00044881074 0.00014425828 -20.682337 0 898100 -20.682337 -20.682337 0.009578084 0.0015255105 -0.00067809321 0.027886835 -20.682337 0 898200 -20.682337 -20.682337 0.00075929442 0.00053577469 0.00054373914 0.0011983694 -20.682337 0 898300 -20.682337 -20.682337 0.00010171852 0.00020604941 0.00011351984 -1.4413674e-05 -20.682337 0 898352 -20.682337 -20.682337 -1.7431163e-08 3.8389546e-07 -5.0424437e-07 6.8055418e-08 -20.682337 0 Loop time of 1.00917 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 = -20.680367174 -20.6823370827 -20.6823370827 Force two-norm initial, final = 0.230641 2.70838e-08 Force max component initial, final = 0.222584 5.95099e-09 Final line search alpha, max atom move = 0.5 2.9755e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82688 | 0.82688 | 0.82688 | 0.0 | 81.94 Neigh | 0.0471 | 0.0471 | 0.0471 | 0.0 | 4.67 Comm | 0.036866 | 0.036866 | 0.036866 | 0.0 | 3.65 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.07 Other | | 0.09747 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54403 ave 54403 max 54403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54403 Ave neighs/atom = 468.991 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 : 898352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898352 -20.697455 -20.697455 -61.684643 -9.4857276 5.0705546 -180.63875 -20.697455 0 898400 -20.699521 -20.699521 1.5843978 -1.9047492 3.0806227 3.5773199 -20.699521 0 898500 -20.699598 -20.699598 0.21487399 -1.2538616 1.3066423 0.59184121 -20.699598 0 898600 -20.6996 -20.6996 -0.20156208 -0.24468941 0.10064629 -0.46064312 -20.6996 0 898700 -20.6996 -20.6996 -0.00088268138 -0.14264476 0.31550318 -0.17550647 -20.6996 0 898800 -20.6996 -20.6996 -0.008438882 0.0082913003 -0.017020123 -0.016587823 -20.6996 0 898900 -20.6996 -20.6996 -0.0086382595 0.011621663 0.016264779 -0.053801221 -20.6996 0 899000 -20.6996 -20.6996 -0.0011289373 -0.0032519319 0.0015071799 -0.0016420601 -20.6996 0 899100 -20.6996 -20.6996 0.0014214626 0.0016069057 0.0014783518 0.0011791304 -20.6996 0 899200 -20.6996 -20.6996 0.00026231441 0.0014000409 0.00099502471 -0.0016081224 -20.6996 0 899300 -20.6996 -20.6996 -5.8315616e-06 -2.7422358e-06 -3.7880558e-06 -1.0964393e-05 -20.6996 0 899400 -20.6996 -20.6996 -2.3961101e-06 -5.7734661e-06 -4.6102667e-06 3.1954024e-06 -20.6996 0 Loop time of 1.41474 on 1 procs for 1048 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6974553427 -20.6996001973 -20.6996001973 Force two-norm initial, final = 0.239101 1.03243e-08 Force max component initial, final = 0.230239 7.35322e-09 Final line search alpha, max atom move = 1 7.35322e-09 Iterations, force evaluations = 1048 2095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1746 | 1.1746 | 1.1746 | 0.0 | 83.03 Neigh | 0.056039 | 0.056039 | 0.056039 | 0.0 | 3.96 Comm | 0.051418 | 0.051418 | 0.051418 | 0.0 | 3.63 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.07 Other | | 0.1315 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54467 ave 54467 max 54467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54467 Ave neighs/atom = 469.543 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 : 899400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899400 -20.71485 -20.71485 -61.079484 -17.148622 9.8458687 -175.9357 -20.71485 0 899500 -20.716931 -20.716931 0.93964732 0.75860746 0.76564877 1.2946857 -20.716931 0 899600 -20.716936 -20.716936 0.24142897 0.13297648 0.59728368 -0.0059732544 -20.716936 0 899700 -20.716936 -20.716936 -0.0048310683 -0.0037087147 -0.036179152 0.025394662 -20.716936 0 899800 -20.716936 -20.716936 -0.095285951 -0.085929095 -0.11400867 -0.085920088 -20.716936 0 899900 -20.716936 -20.716936 -0.00050685867 0.046483413 -0.01121255 -0.036791439 -20.716936 0 900000 -20.716936 -20.716936 0.015905466 0.017765164 0.011469034 0.018482199 -20.716936 0 900100 -20.716936 -20.716936 -0.00066016058 -0.006876703 -0.0039285145 0.0088247358 -20.716936 0 900200 -20.716936 -20.716936 0.00075464093 0.0018910122 0.0011958289 -0.00082291837 -20.716936 0 900300 -20.716936 -20.716936 0.0006428035 0.00039897993 0.00094360747 0.00058582311 -20.716936 0 900386 -20.716936 -20.716936 0.0017374425 0.0019188745 0.0018382263 0.0014552266 -20.716936 0 Loop time of 1.33049 on 1 procs for 986 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7148503892 -20.7169358249 -20.7169358249 Force two-norm initial, final = 0.234031 4.25851e-06 Force max component initial, final = 0.224102 2.44248e-06 Final line search alpha, max atom move = 1 2.44248e-06 Iterations, force evaluations = 986 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1172 | 1.1172 | 1.1172 | 0.0 | 83.97 Neigh | 0.038173 | 0.038173 | 0.038173 | 0.0 | 2.87 Comm | 0.047643 | 0.047643 | 0.047643 | 0.0 | 3.58 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.07 Other | | 0.1264 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54496 ave 54496 max 54496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54496 Ave neighs/atom = 469.793 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 : 900386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900386 -20.731064 -20.731064 -55.876628 -26.368065 16.543686 -157.8055 -20.731064 0 900400 -20.73242 -20.73242 4.4558061 29.323772 -25.364106 9.407753 -20.73242 0 900500 -20.732757 -20.732757 -3.2178423 -6.438268 0.14366405 -3.3589229 -20.732757 0 900600 -20.732759 -20.732759 0.61523035 0.35629901 0.70341223 0.7859798 -20.732759 0 900700 -20.732759 -20.732759 -0.11959683 -0.13389152 0.14590995 -0.37080893 -20.732759 0 900800 -20.732759 -20.732759 0.002168019 0.0026551472 0.0033381498 0.00051076001 -20.732759 0 900900 -20.732759 -20.732759 7.5729579e-06 2.7469862e-06 1.1074843e-05 8.8970444e-06 -20.732759 0 901000 -20.732759 -20.732759 1.3686563e-07 1.3841676e-07 2.4179031e-07 3.0389817e-08 -20.732759 0 901079 -20.732759 -20.732759 3.7766102e-10 1.0509404e-10 5.4498039e-12 1.0224392e-09 -20.732759 0 Loop time of 0.922518 on 1 procs for 693 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7310636297 -20.7327590573 -20.7327590573 Force two-norm initial, final = 0.212575 1.87937e-12 Force max component initial, final = 0.200887 1.30173e-12 Final line search alpha, max atom move = 1 1.30173e-12 Iterations, force evaluations = 693 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76805 | 0.76805 | 0.76805 | 0.0 | 83.26 Neigh | 0.035998 | 0.035998 | 0.035998 | 0.0 | 3.90 Comm | 0.033073 | 0.033073 | 0.033073 | 0.0 | 3.59 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.07 Other | | 0.0846 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54516 ave 54516 max 54516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54516 Ave neighs/atom = 469.966 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 : 901079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901079 -20.74408 -20.74408 -45.585279 -37.2285 24.54679 -124.07413 -20.74408 0 901100 -20.744979 -20.744979 26.224932 35.307299 14.749696 28.6178 -20.744979 0 901200 -20.745119 -20.745119 0.27369333 0.3392931 0.4220272 0.059759686 -20.745119 0 901300 -20.745119 -20.745119 0.14727329 0.094919792 0.14292522 0.20397485 -20.745119 0 901400 -20.74512 -20.74512 0.095898876 0.089217929 0.069720507 0.12875819 -20.74512 0 901500 -20.74512 -20.74512 0.030638037 -0.11852673 -0.0011327787 0.21157362 -20.74512 0 901600 -20.74512 -20.74512 0.00011454949 0.00067725081 0.00014951375 -0.00048311609 -20.74512 0 901700 -20.74512 -20.74512 0.00051190645 0.00058580098 0.00024804412 0.00070187423 -20.74512 0 901786 -20.74512 -20.74512 -6.6444309e-08 -2.7259581e-07 -8.2045997e-08 1.5530888e-07 -20.74512 0 Loop time of 0.942023 on 1 procs for 707 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7440803082 -20.7451197392 -20.7451197392 Force two-norm initial, final = 0.173767 1.13773e-08 Force max component initial, final = 0.157865 2.5273e-09 Final line search alpha, max atom move = 0.5 1.26365e-09 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78716 | 0.78716 | 0.78716 | 0.0 | 83.56 Neigh | 0.032594 | 0.032594 | 0.032594 | 0.0 | 3.46 Comm | 0.033929 | 0.033929 | 0.033929 | 0.0 | 3.60 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.07 Other | | 0.08757 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54556 ave 54556 max 54556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54556 Ave neighs/atom = 470.31 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 : 901786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901786 -20.751982 -20.751982 -27.582999 -43.84329 34.277033 -73.18274 -20.751982 0 901800 -20.752291 -20.752291 -0.16562327 -0.1186553 0.53586575 -0.91408025 -20.752291 0 901900 -20.752354 -20.752354 0.388934 0.81867173 0.17986987 0.16826041 -20.752354 0 902000 -20.752356 -20.752356 0.50460991 0.047072434 1.0014687 0.46528859 -20.752356 0 902100 -20.752357 -20.752357 0.56401301 0.60159829 0.77121697 0.31922376 -20.752357 0 902200 -20.752359 -20.752359 -0.10208479 -0.19407155 -0.26851763 0.1563348 -20.752359 0 902300 -20.752359 -20.752359 -0.0056499736 -0.0029868324 -0.0083237266 -0.0056393617 -20.752359 0 902400 -20.752359 -20.752359 -0.00015004681 -9.7701142e-05 -0.00039144798 3.9008702e-05 -20.752359 0 902500 -20.752359 -20.752359 1.0347679e-05 1.0325821e-05 1.0343356e-05 1.0373862e-05 -20.752359 0 902502 -20.752359 -20.752359 -1.2522553e-05 -1.2739225e-05 -1.2642273e-05 -1.2186162e-05 -20.752359 0 Loop time of 0.976894 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 = -20.7519815567 -20.7523588387 -20.7523588387 Force two-norm initial, final = 0.120148 3.72787e-08 Force max component initial, final = 0.0930766 1.62014e-08 Final line search alpha, max atom move = 0.5 8.10072e-09 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82754 | 0.82754 | 0.82754 | 0.0 | 84.71 Neigh | 0.018137 | 0.018137 | 0.018137 | 0.0 | 1.86 Comm | 0.034845 | 0.034845 | 0.034845 | 0.0 | 3.57 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.07 Other | | 0.09555 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 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 : 902502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902502 -20.753949 -20.753949 -6.1786471 -44.970391 42.766903 -16.332453 -20.753949 0 902600 -20.753995 -20.753995 0.31630891 0.51124755 0.17001702 0.26766217 -20.753995 0 902700 -20.753995 -20.753995 0.13233911 0.40701597 0.017150617 -0.02714926 -20.753995 0 902800 -20.753996 -20.753996 -0.040313763 0.133862 -0.083434484 -0.17136881 -20.753996 0 902900 -20.753996 -20.753996 -0.013694352 -0.01461588 -0.03475167 0.0082844927 -20.753996 0 903000 -20.753996 -20.753996 0.005310502 0.031768286 -0.014744584 -0.0010921954 -20.753996 0 903100 -20.753996 -20.753996 0.00058570615 0.00030931689 0.00073062524 0.00071717632 -20.753996 0 903200 -20.753996 -20.753996 -5.5366998e-06 -5.211213e-07 -1.2906888e-05 -3.1820904e-06 -20.753996 0 903284 -20.753996 -20.753996 1.2642757e-07 -7.9246087e-08 -1.1859491e-07 5.7712371e-07 -20.753996 0 Loop time of 1.01484 on 1 procs for 782 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7539485436 -20.7539957251 -20.7539957251 Force two-norm initial, final = 0.0820343 1.745e-09 Force max component initial, final = 0.0571823 7.33857e-10 Final line search alpha, max atom move = 1 7.33857e-10 Iterations, force evaluations = 782 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87501 | 0.87501 | 0.87501 | 0.0 | 86.22 Neigh | 0.0055254 | 0.0055254 | 0.0055254 | 0.0 | 0.54 Comm | 0.035799 | 0.035799 | 0.035799 | 0.0 | 3.53 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.07 Other | | 0.09765 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54379 ave 54379 max 54379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54379 Ave neighs/atom = 468.784 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 : 903284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903284 -20.750881 -20.750881 11.983956 -43.306012 47.101192 32.156688 -20.750881 0 903300 -20.750957 -20.750957 -2.4078005 -3.9904546 -0.44463573 -2.7883112 -20.750957 0 903400 -20.750966 -20.750966 -0.08751023 -0.011135668 -0.15607687 -0.095318153 -20.750966 0 903500 -20.750966 -20.750966 -0.11197546 -0.25660994 -0.096195907 0.016879463 -20.750966 0 903600 -20.750966 -20.750966 -0.11009489 -0.25493851 -0.12303603 0.047689875 -20.750966 0 903700 -20.750966 -20.750966 -0.0087880482 -0.021903591 -0.0031566145 -0.0013039395 -20.750966 0 903800 -20.750966 -20.750966 -0.0040229277 -0.0014915608 -0.018736785 0.0081595629 -20.750966 0 903900 -20.750966 -20.750966 -0.0019387797 -0.012239987 -0.00057691996 0.0070005675 -20.750966 0 903902 -20.750966 -20.750966 -0.001349527 -0.00081276591 -0.001069348 -0.0021664672 -20.750966 0 Loop time of 0.852121 on 1 procs for 618 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7508805012 -20.750966268 -20.750966268 Force two-norm initial, final = 0.0919576 5.30063e-06 Force max component initial, final = 0.0598889 2.75457e-06 Final line search alpha, max atom move = 1 2.75457e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72803 | 0.72803 | 0.72803 | 0.0 | 85.44 Neigh | 0.007679 | 0.007679 | 0.007679 | 0.0 | 0.90 Comm | 0.030178 | 0.030178 | 0.030178 | 0.0 | 3.54 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.07 Other | | 0.08547 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54348 ave 54348 max 54348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54348 Ave neighs/atom = 468.517 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 : 903902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903902 -20.744783 -20.744783 25.060806 -37.136917 47.452313 64.867021 -20.744783 0 904000 -20.745042 -20.745042 0.22316399 -0.19960153 0.84396637 0.02512713 -20.745042 0 904100 -20.745043 -20.745043 0.10943674 0.21876297 0.072603625 0.036943616 -20.745043 0 904200 -20.745043 -20.745043 0.016377785 0.0072459631 0.019512293 0.022375099 -20.745043 0 904260 -20.745043 -20.745043 -6.6554065e-06 -5.9613673e-05 5.0758599e-05 -1.1111145e-05 -20.745043 0 Loop time of 0.467391 on 1 procs for 358 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 = -20.7447829946 -20.7450427075 -20.7450427075 Force two-norm initial, final = 0.115148 5.19828e-07 Force max component initial, final = 0.0824853 1.11243e-07 Final line search alpha, max atom move = 0.5 5.56216e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39586 | 0.39586 | 0.39586 | 0.0 | 84.70 Neigh | 0.010798 | 0.010798 | 0.010798 | 0.0 | 2.31 Comm | 0.016562 | 0.016562 | 0.016562 | 0.0 | 3.54 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.07 Other | | 0.04377 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54348 ave 54348 max 54348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54348 Ave neighs/atom = 468.517 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 : 904260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904260 -20.737609 -20.737609 30.715499 -30.924066 43.678304 79.392259 -20.737609 0 904300 -20.737951 -20.737951 2.758933 1.2352078 4.8897951 2.1517962 -20.737951 0 904400 -20.737971 -20.737971 0.15798774 0.092496734 0.18755918 0.19390732 -20.737971 0 904500 -20.737971 -20.737971 0.56410586 0.15627456 1.039724 0.49631897 -20.737971 0 904600 -20.737972 -20.737972 0.24461257 -0.13276711 0.55278779 0.31381703 -20.737972 0 904700 -20.737972 -20.737972 -0.015028432 -0.033329776 0.01815932 -0.02991484 -20.737972 0 904800 -20.737972 -20.737972 -0.0061885172 -0.0069138717 -0.0062470462 -0.0054046339 -20.737972 0 904813 -20.737972 -20.737972 0.0051319431 0.0066206672 0.0059156522 0.0028595099 -20.737972 0 Loop time of 0.770855 on 1 procs for 553 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.737609116 -20.7379718416 -20.7379718416 Force two-norm initial, final = 0.125176 1.18771e-05 Force max component initial, final = 0.100975 8.42393e-06 Final line search alpha, max atom move = 1 8.42393e-06 Iterations, force evaluations = 553 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64215 | 0.64215 | 0.64215 | 0.0 | 83.30 Neigh | 0.026237 | 0.026237 | 0.026237 | 0.0 | 3.40 Comm | 0.027922 | 0.027922 | 0.027922 | 0.0 | 3.62 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.07 Other | | 0.07387 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54350 ave 54350 max 54350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54350 Ave neighs/atom = 468.534 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904813 -20.730709 -20.730709 29.216489 -25.533361 35.921736 77.261091 -20.730709 0 904900 -20.731042 -20.731042 -1.0108213 -2.6724722 0.70648835 -1.0664802 -20.731042 0 905000 -20.73105 -20.73105 0.29905855 -1.4428876 0.45245352 1.8876097 -20.73105 0 905100 -20.731052 -20.731052 -0.69758361 -0.58171203 -0.58469762 -0.92634116 -20.731052 0 905200 -20.731052 -20.731052 -0.065712071 -0.025313898 -0.0086931263 -0.16312919 -20.731052 0 905300 -20.731052 -20.731052 0.11524922 0.047496163 0.16604188 0.13220961 -20.731052 0 905400 -20.731052 -20.731052 -0.013908915 0.035657954 -0.051011785 -0.026372915 -20.731052 0 905500 -20.731052 -20.731052 -0.0091915431 -0.0065044586 -0.014803476 -0.0062666952 -20.731052 0 905525 -20.731052 -20.731052 0.00026476568 0.00024896485 0.00023470548 0.00031062671 -20.731052 0 Loop time of 0.942214 on 1 procs for 712 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 = -20.7307085821 -20.7310519314 -20.7310519314 Force two-norm initial, final = 0.116659 1.24999e-06 Force max component initial, final = 0.0982869 3.95142e-07 Final line search alpha, max atom move = 0.5 1.97571e-07 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79516 | 0.79516 | 0.79516 | 0.0 | 84.39 Neigh | 0.022895 | 0.022895 | 0.022895 | 0.0 | 2.43 Comm | 0.03371 | 0.03371 | 0.03371 | 0.0 | 3.58 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.06 Other | | 0.0897 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54341 ave 54341 max 54341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54341 Ave neighs/atom = 468.457 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 : 905525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905525 -20.724849 -20.724849 25.243927 -19.087648 28.042777 66.776654 -20.724849 0 905600 -20.725101 -20.725101 -0.18390575 0.026264513 -0.33412939 -0.24385238 -20.725101 0 905700 -20.725104 -20.725104 0.061751631 0.14164467 0.041238151 0.0023720704 -20.725104 0 905800 -20.725104 -20.725104 0.091639446 0.20539737 -0.041096886 0.11061785 -20.725104 0 905900 -20.725104 -20.725104 0.026322662 0.065650394 0.066807449 -0.053489858 -20.725104 0 906000 -20.725104 -20.725104 0.001188187 0.001140847 0.00088299064 0.0015407233 -20.725104 0 906074 -20.725104 -20.725104 0.0019115683 0.0029999313 0.0015121514 0.0012226222 -20.725104 0 Loop time of 0.740734 on 1 procs for 549 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7248485807 -20.7251037274 -20.7251037274 Force two-norm initial, final = 0.0983724 4.82483e-06 Force max component initial, final = 0.0849684 3.81828e-06 Final line search alpha, max atom move = 1 3.81828e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62473 | 0.62473 | 0.62473 | 0.0 | 84.34 Neigh | 0.017039 | 0.017039 | 0.017039 | 0.0 | 2.30 Comm | 0.026657 | 0.026657 | 0.026657 | 0.0 | 3.60 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.07 Other | | 0.0717 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54379 ave 54379 max 54379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54379 Ave neighs/atom = 468.784 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 : 906074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906074 -20.720449 -20.720449 19.209222 -13.145328 20.403247 50.369747 -20.720449 0 906100 -20.720582 -20.720582 -0.056338376 2.4271353 -0.4791169 -2.1170335 -20.720582 0 906200 -20.720596 -20.720596 0.19322938 0.048327776 0.42637271 0.10498765 -20.720596 0 906300 -20.720596 -20.720596 0.075468637 -0.016841401 0.1292503 0.11399701 -20.720596 0 906400 -20.720596 -20.720596 0.21092626 0.14391549 0.32416608 0.16469723 -20.720596 0 906500 -20.720596 -20.720596 0.006653744 0.0036559944 0.013519259 0.0027859783 -20.720596 0 906600 -20.720596 -20.720596 0.00022456296 -0.001396321 0.00036139389 0.001708616 -20.720596 0 906641 -20.720596 -20.720596 -3.7193032e-05 -0.00013003339 -0.00014165825 0.00016011254 -20.720596 0 Loop time of 0.801627 on 1 procs for 567 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 = -20.7204489601 -20.7205964243 -20.7205964243 Force two-norm initial, final = 0.0735058 9.06491e-07 Force max component initial, final = 0.0641045 2.03767e-07 Final line search alpha, max atom move = 1 2.03767e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68571 | 0.68571 | 0.68571 | 0.0 | 85.54 Neigh | 0.0075636 | 0.0075636 | 0.0075636 | 0.0 | 0.94 Comm | 0.028197 | 0.028197 | 0.028197 | 0.0 | 3.52 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.07 Other | | 0.07945 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54357 ave 54357 max 54357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54357 Ave neighs/atom = 468.595 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 : 906641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906641 -20.717733 -20.717733 11.842151 -8.1996924 12.368572 31.357573 -20.717733 0 906700 -20.717791 -20.717791 -3.0541138 -2.3183817 -3.6154648 -3.2284948 -20.717791 0 906800 -20.717792 -20.717792 0.050123242 0.089956855 0.045823566 0.014589304 -20.717792 0 906900 -20.717792 -20.717792 -0.0027511893 0.0016112455 -0.0061135467 -0.0037512666 -20.717792 0 907000 -20.717792 -20.717792 0.0015985111 0.0031407055 0.00097649605 0.00067833171 -20.717792 0 907100 -20.717792 -20.717792 6.0473205e-05 8.6305754e-05 2.7841256e-05 6.7272606e-05 -20.717792 0 907200 -20.717792 -20.717792 8.9479833e-07 1.3460461e-06 5.2745014e-07 8.1089874e-07 -20.717792 0 907269 -20.717792 -20.717792 -1.3894024e-07 -4.7352676e-07 2.3241015e-08 3.3465019e-08 -20.717792 0 Loop time of 0.797463 on 1 procs for 628 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 = -20.7177332973 -20.7177922667 -20.7177922667 Force two-norm initial, final = 0.0456447 6.05898e-10 Force max component initial, final = 0.0399143 6.02818e-10 Final line search alpha, max atom move = 1 6.02818e-10 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68518 | 0.68518 | 0.68518 | 0.0 | 85.92 Neigh | 0.0063159 | 0.0063159 | 0.0063159 | 0.0 | 0.79 Comm | 0.028378 | 0.028378 | 0.028378 | 0.0 | 3.56 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.01 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.07 Other | | 0.07693 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54329 ave 54329 max 54329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54329 Ave neighs/atom = 468.353 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 : 907269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907269 -20.716796 -20.716796 4.006615 -2.9857538 4.0576814 10.947917 -20.716796 0 907300 -20.716805 -20.716805 0.12910288 0.049350662 0.23099208 0.10696591 -20.716805 0 907400 -20.716805 -20.716805 0.16815137 -0.021031158 0.49089077 0.0345945 -20.716805 0 907500 -20.716805 -20.716805 0.0079877466 -0.012005561 0.01785095 0.018117851 -20.716805 0 907600 -20.716805 -20.716805 7.8908876e-05 0.0004019393 -0.00017962132 1.4408651e-05 -20.716805 0 907700 -20.716805 -20.716805 6.2842827e-05 -2.0084642e-05 -0.00015347406 0.00036208719 -20.716805 0 907800 -20.716805 -20.716805 -6.1839262e-05 0.00013401984 -3.2783331e-05 -0.00028675429 -20.716805 0 907900 -20.716805 -20.716805 3.7867019e-05 2.1318403e-05 -1.2757738e-05 0.00010504039 -20.716805 0 908000 -20.716805 -20.716805 -2.4236932e-05 -1.2689753e-05 -3.7663403e-05 -2.235764e-05 -20.716805 0 908100 -20.716805 -20.716805 8.6363695e-07 -2.1140678e-06 4.0705006e-06 6.3447809e-07 -20.716805 0 908161 -20.716805 -20.716805 7.2109393e-07 1.1584375e-06 2.2793253e-07 7.7691178e-07 -20.716805 0 Loop time of 1.13357 on 1 procs for 892 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.716796282 -20.7168054489 -20.7168054489 Force two-norm initial, final = 0.0160018 2.05376e-09 Force max component initial, final = 0.0139367 1.47475e-09 Final line search alpha, max atom move = 1 1.47475e-09 Iterations, force evaluations = 892 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97909 | 0.97909 | 0.97909 | 0.0 | 86.37 Neigh | 0.0035641 | 0.0035641 | 0.0035641 | 0.0 | 0.31 Comm | 0.040251 | 0.040251 | 0.040251 | 0.0 | 3.55 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.07 Other | | 0.1097 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54335 ave 54335 max 54335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54335 Ave neighs/atom = 468.405 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 : 908161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908161 -20.71766 -20.71766 -3.6900431 1.7629333 -3.4861897 -9.3468728 -20.71766 0 908200 -20.717666 -20.717666 0.14914249 -0.27481365 -0.78053232 1.5027734 -20.717666 0 908300 -20.717666 -20.717666 -0.12759202 -0.073669659 -0.3525935 0.043487092 -20.717666 0 908400 -20.717666 -20.717666 -0.12426388 -0.13556608 -0.12569129 -0.11153428 -20.717666 0 908500 -20.717666 -20.717666 -0.2064275 -0.23015082 -0.14978873 -0.23934295 -20.717666 0 908600 -20.717666 -20.717666 0.0018027939 0.0012126262 -0.00045963539 0.004655391 -20.717666 0 908623 -20.717666 -20.717666 -0.00014185836 0.00055853596 0.00074278282 -0.0017268939 -20.717666 0 Loop time of 0.589444 on 1 procs for 462 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 = -20.7176596753 -20.7176664988 -20.7176664988 Force two-norm initial, final = 0.0134488 2.52015e-06 Force max component initial, final = 0.011899 2.19841e-06 Final line search alpha, max atom move = 1 2.19841e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50902 | 0.50902 | 0.50902 | 0.0 | 86.36 Neigh | 0.0018482 | 0.0018482 | 0.0018482 | 0.0 | 0.31 Comm | 0.020807 | 0.020807 | 0.020807 | 0.0 | 3.53 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.07 Other | | 0.05724 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54283 ave 54283 max 54283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54283 Ave neighs/atom = 467.957 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 : 908623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908623 -20.720297 -20.720297 -10.618418 7.3143892 -10.725016 -28.444628 -20.720297 0 908700 -20.720346 -20.720346 -0.28570267 0.058194731 -0.7928073 -0.12249543 -20.720346 0 908800 -20.720347 -20.720347 0.11531323 -0.16038138 0.14388858 0.3624325 -20.720347 0 908900 -20.720347 -20.720347 -0.012475932 -0.24460383 0.19266618 0.014509855 -20.720347 0 909000 -20.720347 -20.720347 -0.0078324642 -0.016724719 -0.002019889 -0.0047527847 -20.720347 0 909100 -20.720347 -20.720347 0.0060975377 0.0088782713 0.0040939255 0.0053204161 -20.720347 0 909200 -20.720347 -20.720347 -9.3922791e-05 -0.00026813374 0.00015196054 -0.00016559517 -20.720347 0 909300 -20.720347 -20.720347 -5.7859841e-08 6.3679404e-07 -1.1030017e-06 2.9262817e-07 -20.720347 0 909335 -20.720347 -20.720347 -9.6525052e-08 -4.1554752e-08 -4.7681282e-08 -2.0033912e-07 -20.720347 0 Loop time of 0.963814 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 = linesearch alpha is zero Energy initial, next-to-last, final = -20.7202966597 -20.7203470214 -20.7203470214 Force two-norm initial, final = 0.0411339 4.65019e-10 Force max component initial, final = 0.0362101 2.55036e-10 Final line search alpha, max atom move = 0.5 1.27518e-10 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82237 | 0.82237 | 0.82237 | 0.0 | 85.32 Neigh | 0.0098476 | 0.0098476 | 0.0098476 | 0.0 | 1.02 Comm | 0.03442 | 0.03442 | 0.03442 | 0.0 | 3.57 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.07 Other | | 0.09635 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54307 ave 54307 max 54307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54307 Ave neighs/atom = 468.164 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 : 909335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909335 -20.724618 -20.724618 -17.052764 12.566762 -17.892526 -45.832527 -20.724618 0 909400 -20.724747 -20.724747 -0.1181894 1.1776845 -0.34038353 -1.1918691 -20.724747 0 909500 -20.724749 -20.724749 0.20590466 0.25037833 0.41754233 -0.050206675 -20.724749 0 909600 -20.724749 -20.724749 0.033407141 0.043511461 0.265541 -0.20883104 -20.724749 0 909700 -20.724749 -20.724749 0.30972313 0.28322071 0.44925345 0.19669523 -20.724749 0 909800 -20.724749 -20.724749 0.0002480175 0.0017862766 -0.00028151765 -0.00076070644 -20.724749 0 909900 -20.724749 -20.724749 5.6996692e-05 4.0720867e-05 0.00014346472 -1.3195508e-05 -20.724749 0 910000 -20.724749 -20.724749 5.8736094e-06 3.9332214e-06 9.2207711e-06 4.4668357e-06 -20.724749 0 910052 -20.724749 -20.724749 3.8318728e-08 5.4815949e-08 3.3012645e-08 2.7127589e-08 -20.724749 0 Loop time of 0.937193 on 1 procs for 717 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 = -20.7246179754 -20.7247490111 -20.7247490111 Force two-norm initial, final = 0.0667539 3.15431e-10 Force max component initial, final = 0.0583396 7.01036e-11 Final line search alpha, max atom move = 0.5 3.50518e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79944 | 0.79944 | 0.79944 | 0.0 | 85.30 Neigh | 0.013489 | 0.013489 | 0.013489 | 0.0 | 1.44 Comm | 0.033357 | 0.033357 | 0.033357 | 0.0 | 3.56 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.07 Other | | 0.09008 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54303 ave 54303 max 54303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54303 Ave neighs/atom = 468.129 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 : 910052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910052 -20.7304 -20.7304 -22.630438 17.364156 -24.931925 -60.323545 -20.7304 0 910100 -20.730622 -20.730622 0.29316352 0.017489516 2.0530507 -1.1910496 -20.730622 0 910200 -20.73063 -20.73063 0.058324634 -0.37784824 0.12036925 0.43245289 -20.73063 0 910300 -20.730631 -20.730631 0.076380906 0.072299609 -0.013327347 0.17017046 -20.730631 0 910400 -20.730631 -20.730631 -0.17894799 0.012281698 -0.30854027 -0.24058538 -20.730631 0 910500 -20.730631 -20.730631 -0.00045809578 -0.0042980588 0.01606455 -0.013140779 -20.730631 0 910600 -20.730631 -20.730631 0.00015502733 0.00017807752 -0.00019867003 0.00048567449 -20.730631 0 910700 -20.730631 -20.730631 8.847434e-06 3.3031868e-05 -2.3809993e-05 1.7320426e-05 -20.730631 0 910800 -20.730631 -20.730631 1.8477027e-05 -1.3736508e-05 6.2356128e-05 6.8114628e-06 -20.730631 0 910900 -20.730631 -20.730631 3.0977977e-07 4.3392773e-07 -2.3668962e-08 5.1908056e-07 -20.730631 0 911000 -20.730631 -20.730631 -2.163614e-07 -4.9026885e-08 -3.3286757e-07 -2.6718975e-07 -20.730631 0 911060 -20.730631 -20.730631 2.1212458e-09 3.1779392e-09 7.5325275e-10 2.4325455e-09 -20.730631 0 Loop time of 1.35215 on 1 procs for 1008 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7304002828 -20.7306309339 -20.7306309339 Force two-norm initial, final = 0.0887338 6.13393e-12 Force max component initial, final = 0.0767739 4.04345e-12 Final line search alpha, max atom move = 1 4.04345e-12 Iterations, force evaluations = 1008 2015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.148 | 1.148 | 1.148 | 0.0 | 84.91 Neigh | 0.02253 | 0.02253 | 0.02253 | 0.0 | 1.67 Comm | 0.048571 | 0.048571 | 0.048571 | 0.0 | 3.59 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.07 Other | | 0.1318 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54286 ave 54286 max 54286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54286 Ave neighs/atom = 467.983 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 : 911060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911060 -20.73723 -20.73723 -26.574559 22.559918 -31.598361 -70.685235 -20.73723 0 911100 -20.73753 -20.73753 1.1164233 3.244399 -1.1743947 1.2792657 -20.73753 0 911200 -20.737547 -20.737547 0.78779909 0.62862686 1.2036354 0.53113505 -20.737547 0 911300 -20.737547 -20.737547 0.20315288 0.53135374 0.49857694 -0.42047205 -20.737547 0 911400 -20.737547 -20.737547 0.02193154 0.055645285 0.043145118 -0.032995783 -20.737547 0 911500 -20.737547 -20.737547 -0.0011147545 -0.0055030689 -0.0079064504 0.010065256 -20.737547 0 911600 -20.737547 -20.737547 -2.7267274e-05 0.00012018971 -7.0156349e-05 -0.00013183518 -20.737547 0 911700 -20.737547 -20.737547 -6.9356248e-07 -4.142171e-06 4.8059714e-06 -2.7444878e-06 -20.737547 0 911731 -20.737547 -20.737547 1.0585715e-08 -1.9557238e-08 -1.3198852e-08 6.4513235e-08 -20.737547 0 Loop time of 0.919646 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7372299644 -20.7375474379 -20.7375474379 Force two-norm initial, final = 0.105774 1.764e-10 Force max component initial, final = 0.0899439 8.20942e-11 Final line search alpha, max atom move = 1 8.20942e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77111 | 0.77111 | 0.77111 | 0.0 | 83.85 Neigh | 0.024831 | 0.024831 | 0.024831 | 0.0 | 2.70 Comm | 0.033259 | 0.033259 | 0.033259 | 0.0 | 3.62 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.07 Other | | 0.08961 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54303 ave 54303 max 54303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54303 Ave neighs/atom = 468.129 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 : 911731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911731 -20.744367 -20.744367 -26.905429 28.528201 -37.736349 -71.50814 -20.744367 0 911800 -20.744692 -20.744692 -1.3428816 -0.96911361 -1.9720661 -1.0874652 -20.744692 0 911900 -20.744706 -20.744706 -0.0042892502 0.044109917 0.019745239 -0.076722906 -20.744706 0 912000 -20.744706 -20.744706 0.00048515825 -0.016690303 0.012847672 0.0052981063 -20.744706 0 912100 -20.744706 -20.744706 0.0010668135 0.0010784518 0.00086916195 0.0012528267 -20.744706 0 912200 -20.744706 -20.744706 0.0001685945 0.00034930016 0.0020852319 -0.0019287486 -20.744706 0 912300 -20.744706 -20.744706 -0.00038099175 -6.4518504e-05 -0.00040967936 -0.00066877738 -20.744706 0 912400 -20.744706 -20.744706 -7.1911965e-05 -0.00013852064 -6.4710582e-05 -1.2504672e-05 -20.744706 0 912437 -20.744706 -20.744706 -1.263627e-07 -1.5129975e-07 -3.598799e-07 1.3209154e-07 -20.744706 0 Loop time of 0.908717 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 = -20.7443666903 -20.7447060549 -20.7447060549 Force two-norm initial, final = 0.112239 2.32413e-08 Force max component initial, final = 0.0909707 5.19434e-09 Final line search alpha, max atom move = 0.5 2.59717e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77324 | 0.77324 | 0.77324 | 0.0 | 85.09 Neigh | 0.016023 | 0.016023 | 0.016023 | 0.0 | 1.76 Comm | 0.032468 | 0.032468 | 0.032468 | 0.0 | 3.57 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.07 Other | | 0.08619 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54333 ave 54333 max 54333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54333 Ave neighs/atom = 468.388 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 : 912437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912437 -20.750607 -20.750607 -23.397276 34.46552 -42.620234 -62.037113 -20.750607 0 912500 -20.75086 -20.75086 0.67646651 0.56680023 0.76630506 0.69629425 -20.75086 0 912600 -20.750866 -20.750866 -0.0087375281 0.80152815 0.15744356 -0.9851843 -20.750866 0 912700 -20.750866 -20.750866 0.013728758 0.0037442021 0.18680912 -0.14936705 -20.750866 0 912800 -20.750866 -20.750866 0.0085746157 -0.0011282878 0.001939973 0.024912162 -20.750866 0 912900 -20.750866 -20.750866 0.0015389755 0.0018203319 0.00058757481 0.0022090199 -20.750866 0 912933 -20.750866 -20.750866 0.0010105145 0.0044798072 0.00037158816 -0.0018198519 -20.750866 0 Loop time of 0.668638 on 1 procs for 496 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7506074111 -20.7508664723 -20.7508664723 Force two-norm initial, final = 0.107765 6.36822e-06 Force max component initial, final = 0.0789043 5.69542e-06 Final line search alpha, max atom move = 1 5.69542e-06 Iterations, force evaluations = 496 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56018 | 0.56018 | 0.56018 | 0.0 | 83.78 Neigh | 0.018686 | 0.018686 | 0.018686 | 0.0 | 2.79 Comm | 0.024362 | 0.024362 | 0.024362 | 0.0 | 3.64 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.08 Other | | 0.0648 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54353 ave 54353 max 54353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54353 Ave neighs/atom = 468.56 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 : 912933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912933 -20.754218 -20.754218 -12.990927 40.831894 -45.061789 -34.742886 -20.754218 0 913000 -20.754316 -20.754316 0.17850934 0.1392651 0.16205626 0.23420664 -20.754316 0 913100 -20.754317 -20.754317 0.22008454 0.43425299 0.17426511 0.051735508 -20.754317 0 913200 -20.754317 -20.754317 -0.023630914 0.016191018 -0.0061245817 -0.080959179 -20.754317 0 913300 -20.754317 -20.754317 -0.00092562882 -5.9072027e-05 -0.00010653971 -0.0026112747 -20.754317 0 913400 -20.754317 -20.754317 -5.8998611e-07 -2.0131921e-06 -4.6734264e-06 4.9166601e-06 -20.754317 0 913500 -20.754317 -20.754317 -1.2847116e-09 1.0024563e-08 -1.5769939e-09 -1.2301704e-08 -20.754317 0 913573 -20.754317 -20.754317 3.7792901e-10 5.7883908e-10 5.9737997e-10 -4.2432024e-11 -20.754317 0 Loop time of 0.80991 on 1 procs for 640 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 = -20.7542177395 -20.7543166772 -20.7543166772 Force two-norm initial, final = 0.0900873 2.02885e-12 Force max component initial, final = 0.0573028 7.5976e-13 Final line search alpha, max atom move = 1 7.5976e-13 Iterations, force evaluations = 640 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69488 | 0.69488 | 0.69488 | 0.0 | 85.80 Neigh | 0.0074918 | 0.0074918 | 0.0074918 | 0.0 | 0.93 Comm | 0.028837 | 0.028837 | 0.028837 | 0.0 | 3.56 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.08 Other | | 0.07798 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54369 ave 54369 max 54369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54369 Ave neighs/atom = 468.698 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 : 913573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913573 -20.753227 -20.753227 4.2452888 45.637586 -43.994377 11.092657 -20.753227 0 913600 -20.753262 -20.753262 2.3794998 4.6283034 1.9679801 0.54221584 -20.753262 0 913700 -20.753264 -20.753264 0.40412904 0.3529577 0.087223072 0.77220635 -20.753264 0 913800 -20.753264 -20.753264 -0.0057325984 -0.18286328 0.081296844 0.084368643 -20.753264 0 913900 -20.753264 -20.753264 -0.23431064 0.25216077 -0.52605218 -0.4290405 -20.753264 0 914000 -20.753264 -20.753264 -0.0051886952 0.028758006 -0.0027190186 -0.041605073 -20.753264 0 914100 -20.753264 -20.753264 -0.0053926287 -0.0031366186 -0.0083787914 -0.0046624761 -20.753264 0 914200 -20.753264 -20.753264 -0.00039409103 -0.00035069371 -0.00045510483 -0.00037647455 -20.753264 0 914300 -20.753264 -20.753264 0.00095291967 0.00097619572 0.00096865874 0.00091390453 -20.753264 0 914385 -20.753264 -20.753264 -0.00011043495 -0.000154687 -0.00015189409 -2.4723744e-05 -20.753264 0 Loop time of 1.04078 on 1 procs for 812 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 = -20.7532269236 -20.7532643443 -20.7532643443 Force two-norm initial, final = 0.0821426 2.78516e-07 Force max component initial, final = 0.0580291 1.96643e-07 Final line search alpha, max atom move = 1 1.96643e-07 Iterations, force evaluations = 812 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89757 | 0.89757 | 0.89757 | 0.0 | 86.24 Neigh | 0.003607 | 0.003607 | 0.003607 | 0.0 | 0.35 Comm | 0.036925 | 0.036925 | 0.036925 | 0.0 | 3.55 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.07 Other | | 0.1018 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54385 ave 54385 max 54385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54385 Ave neighs/atom = 468.836 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 : 914385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914385 -20.746287 -20.746287 26.938787 47.18064 -38.810435 72.446155 -20.746287 0 914400 -20.746578 -20.746578 -1.9970743 -2.9551606 -0.80685559 -2.2292066 -20.746578 0 914500 -20.746625 -20.746625 -0.82366623 -0.43576038 -0.6252062 -1.4100321 -20.746625 0 914600 -20.746626 -20.746626 -0.92328591 -1.0550022 -0.98175277 -0.7331028 -20.746626 0 914700 -20.746627 -20.746627 -0.11069607 -0.42989149 -0.10523424 0.20303753 -20.746627 0 914800 -20.746627 -20.746627 -0.09780106 -0.22886154 0.043900506 -0.10844214 -20.746627 0 914900 -20.746627 -20.746627 -0.0028350999 -0.0035072246 -0.0020194693 -0.002978606 -20.746627 0 915000 -20.746627 -20.746627 5.4394691e-06 -7.0501281e-05 9.5790247e-05 -8.9705589e-06 -20.746627 0 915091 -20.746627 -20.746627 -3.9412048e-08 -1.5864574e-07 1.5425969e-08 2.4983631e-08 -20.746627 0 Loop time of 0.914835 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7462866241 -20.7466270847 -20.7466270847 Force two-norm initial, final = 0.123735 2.36891e-08 Force max component initial, final = 0.0921196 5.16643e-09 Final line search alpha, max atom move = 0.5 2.58322e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77588 | 0.77588 | 0.77588 | 0.0 | 84.81 Neigh | 0.017868 | 0.017868 | 0.017868 | 0.0 | 1.95 Comm | 0.032918 | 0.032918 | 0.032918 | 0.0 | 3.60 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.07 Other | | 0.08741 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54540 ave 54540 max 54540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54540 Ave neighs/atom = 470.172 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 : 915091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915091 -20.733653 -20.733653 50.159962 43.452935 -30.689513 137.71646 -20.733653 0 915100 -20.734434 -20.734434 -51.720957 -73.043242 20.845138 -102.96477 -20.734434 0 915200 -20.734718 -20.734718 0.12356281 0.20562497 0.64287179 -0.47780833 -20.734718 0 915300 -20.734719 -20.734719 0.077294635 -0.688439 0.5431939 0.377129 -20.734719 0 915400 -20.734719 -20.734719 -0.0085595059 0.20855432 -0.04471557 -0.18951726 -20.734719 0 915500 -20.73472 -20.73472 -0.10185135 -0.098744267 -0.27173301 0.064923234 -20.73472 0 915600 -20.73472 -20.73472 -0.0013728444 -0.0058688619 0.00047209938 0.0012782294 -20.73472 0 915700 -20.73472 -20.73472 -4.0072332e-05 -2.7732816e-05 -3.2733651e-06 -8.9210816e-05 -20.73472 0 915797 -20.73472 -20.73472 -3.4460739e-08 -5.2552638e-08 -6.8908191e-09 -4.393876e-08 -20.73472 0 Loop time of 0.963928 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 = -20.7336525068 -20.7347195498 -20.7347195498 Force two-norm initial, final = 0.194718 8.44218e-09 Force max component initial, final = 0.175149 1.76499e-09 Final line search alpha, max atom move = 0.5 8.82497e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80665 | 0.80665 | 0.80665 | 0.0 | 83.68 Neigh | 0.028276 | 0.028276 | 0.028276 | 0.0 | 2.93 Comm | 0.034798 | 0.034798 | 0.034798 | 0.0 | 3.61 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.07 Other | | 0.09337 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7788 ave 7788 max 7788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54524 ave 54524 max 54524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54524 Ave neighs/atom = 470.034 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 : 915797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915797 -20.717219 -20.717219 67.578573 34.955735 -21.7642 189.54418 -20.717219 0 915800 -20.717458 -20.717458 77.679452 25.226069 40.984659 166.82763 -20.717458 0 915900 -20.719099 -20.719099 0.6685692 1.3216267 2.8023733 -2.1182924 -20.719099 0 916000 -20.719108 -20.719108 0.2550376 1.5865028 0.67500955 -1.4963996 -20.719108 0 916100 -20.719109 -20.719109 0.14072897 0.12923085 0.16789661 0.12505945 -20.719109 0 916200 -20.719109 -20.719109 -0.00088000924 -0.0004515375 -0.0010398777 -0.0011486125 -20.719109 0 916300 -20.719109 -20.719109 4.1557621e-05 3.82587e-05 4.1105213e-05 4.530895e-05 -20.719109 0 916400 -20.719109 -20.719109 -1.1092003e-05 -1.6637986e-05 -8.986412e-06 -7.6516097e-06 -20.719109 0 916500 -20.719109 -20.719109 -4.0914373e-08 -9.172754e-08 2.561961e-07 -2.8721168e-07 -20.719109 0 916600 -20.719109 -20.719109 1.6419341e-07 6.7625971e-07 4.191803e-08 -2.255975e-07 -20.719109 0 916700 -20.719109 -20.719109 -5.4069209e-08 -3.5120534e-07 1.0464808e-07 8.4349632e-08 -20.719109 0 916800 -20.719109 -20.719109 3.8461757e-09 2.6396959e-08 -7.288225e-09 -7.5702072e-09 -20.719109 0 916900 -20.719109 -20.719109 -9.7939498e-10 -6.464197e-10 -8.9167696e-10 -1.4000883e-09 -20.719109 0 916961 -20.719109 -20.719109 3.5961432e-10 1.2053697e-09 -3.0556259e-10 1.7903588e-10 -20.719109 0 Loop time of 1.58303 on 1 procs for 1164 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7172186406 -20.7191091582 -20.7191091582 Force two-norm initial, final = 0.25653 1.91021e-12 Force max component initial, final = 0.241153 1.53441e-12 Final line search alpha, max atom move = 1 1.53441e-12 Iterations, force evaluations = 1164 2325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3261 | 1.3261 | 1.3261 | 0.0 | 83.77 Neigh | 0.044484 | 0.044484 | 0.044484 | 0.0 | 2.81 Comm | 0.057656 | 0.057656 | 0.057656 | 0.0 | 3.64 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0011392 | 0.0011392 | 0.0011392 | 0.0 | 0.07 Other | | 0.1534 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7779 ave 7779 max 7779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54504 ave 54504 max 54504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54504 Ave neighs/atom = 469.862 Neighbor list builds = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916961 -20.699347 -20.699347 77.195608 24.190757 -13.892339 221.28841 -20.699347 0 917000 -20.701622 -20.701622 -4.8218688 -1.439454 -7.9334339 -5.0927185 -20.701622 0 917100 -20.701775 -20.701775 -1.4289445 -1.8328249 -0.76886114 -1.6851474 -20.701775 0 917200 -20.701781 -20.701781 0.2578681 0.017060432 0.5251355 0.23140838 -20.701781 0 917300 -20.701781 -20.701781 0.13662868 0.0122632 0.18171768 0.21590517 -20.701781 0 917400 -20.701781 -20.701781 0.00024239332 -0.00099681348 0.0034965195 -0.001772526 -20.701781 0 917500 -20.701781 -20.701781 0.0011744932 0.0001389398 0.0026076837 0.00077685598 -20.701781 0 917573 -20.701781 -20.701781 6.2489738e-05 0.00047656218 -0.00042020526 0.00013111229 -20.701781 0 Loop time of 0.835949 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 = -20.6993470153 -20.7017812986 -20.7017812986 Force two-norm initial, final = 0.295015 8.66175e-07 Force max component initial, final = 0.281684 6.07052e-07 Final line search alpha, max atom move = 1 6.07052e-07 Iterations, force evaluations = 612 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68755 | 0.68755 | 0.68755 | 0.0 | 82.25 Neigh | 0.037979 | 0.037979 | 0.037979 | 0.0 | 4.54 Comm | 0.030861 | 0.030861 | 0.030861 | 0.0 | 3.69 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.07 Other | | 0.07886 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54485 ave 54485 max 54485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54485 Ave neighs/atom = 469.698 Neighbor list builds = 41 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 : 917573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917573 -20.681841 -20.681841 78.370308 13.180227 -8.0123486 229.94305 -20.681841 0 917600 -20.684182 -20.684182 -2.8086368 -10.968317 22.287723 -19.745316 -20.684182 0 917700 -20.684384 -20.684384 1.1729908 1.7004873 1.0848309 0.73365431 -20.684384 0 917800 -20.684388 -20.684388 0.15467127 0.43033933 -0.20202872 0.23570321 -20.684388 0 917900 -20.68439 -20.68439 0.0089653197 0.22234864 -0.30582568 0.110373 -20.68439 0 918000 -20.684391 -20.684391 -0.0085628476 0.16394213 0.063193558 -0.25282423 -20.684391 0 918100 -20.684391 -20.684391 -0.0017227452 0.011580819 -0.022966184 0.0062171305 -20.684391 0 918200 -20.684391 -20.684391 -0.00043172155 -0.009120281 -0.0091066609 0.016931777 -20.684391 0 918300 -20.684391 -20.684391 -0.0010616899 -0.00088108634 -0.0025997619 0.00029577857 -20.684391 0 918325 -20.684391 -20.684391 -0.0004048711 -0.0001857939 0.0003497431 -0.0013785625 -20.684391 0 Loop time of 1.06615 on 1 procs for 752 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6818407719 -20.6843907649 -20.6843907649 Force two-norm initial, final = 0.304815 2.07868e-06 Force max component initial, final = 0.292876 1.75572e-06 Final line search alpha, max atom move = 1 1.75572e-06 Iterations, force evaluations = 752 1503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87692 | 0.87692 | 0.87692 | 0.0 | 82.25 Neigh | 0.04557 | 0.04557 | 0.04557 | 0.0 | 4.27 Comm | 0.039527 | 0.039527 | 0.039527 | 0.0 | 3.71 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.07 Other | | 0.1032 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54481 ave 54481 max 54481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54481 Ave neighs/atom = 469.664 Neighbor list builds = 49 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 : 918325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918325 -20.665648 -20.665648 74.747748 4.9083943 -4.38699 223.72184 -20.665648 0 918400 -20.667985 -20.667985 10.020185 -2.7551754 11.114707 21.701023 -20.667985 0 918500 -20.668012 -20.668012 -0.081136777 -0.62705684 0.68517391 -0.3015274 -20.668012 0 918600 -20.668012 -20.668012 0.0023010873 0.015774623 -0.02629784 0.017426478 -20.668012 0 918689 -20.668012 -20.668012 2.3447016e-07 2.9636869e-05 3.1252431e-05 -6.018589e-05 -20.668012 0 Loop time of 0.502922 on 1 procs for 364 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 = -20.6656477299 -20.6680119655 -20.6680119655 Force two-norm initial, final = 0.295858 1.65258e-07 Force max component initial, final = 0.285132 7.67024e-08 Final line search alpha, max atom move = 0.5 3.83512e-08 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39781 | 0.39781 | 0.39781 | 0.0 | 79.10 Neigh | 0.040673 | 0.040673 | 0.040673 | 0.0 | 8.09 Comm | 0.018994 | 0.018994 | 0.018994 | 0.0 | 3.78 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.01 Modify | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.07 Other | | 0.04506 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 45 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918689 -20.651202 -20.651202 67.701703 -1.5937814 -2.0180172 206.71691 -20.651202 0 918700 -20.652831 -20.652831 -4.4786988 -4.9140222 -6.626046 -1.8960281 -20.652831 0 918800 -20.653205 -20.653205 -0.91446016 -0.66063092 -0.85618958 -1.22656 -20.653205 0 918900 -20.653212 -20.653212 -0.17965819 0.14509273 -0.35419174 -0.32987556 -20.653212 0 919000 -20.653212 -20.653212 -0.082785305 -0.060939926 -0.20726636 0.019850372 -20.653212 0 919100 -20.653212 -20.653212 0.00057822002 -0.0013374416 -0.0011649276 0.0042370293 -20.653212 0 919200 -20.653212 -20.653212 0.0031835116 0.0028924939 0.0025212181 0.0041368227 -20.653212 0 919300 -20.653212 -20.653212 0.00038321795 0.0015925175 0.0017449357 -0.0021877993 -20.653212 0 919400 -20.653212 -20.653212 -1.7751104e-05 -8.7981254e-06 -9.4631778e-06 -3.4992008e-05 -20.653212 0 919500 -20.653212 -20.653212 2.1791251e-05 2.4958759e-05 2.6014322e-05 1.4400671e-05 -20.653212 0 919600 -20.653212 -20.653212 -3.8835078e-07 -5.253907e-07 -5.3333425e-07 -1.0632738e-07 -20.653212 0 919700 -20.653212 -20.653212 1.8235375e-08 1.0097208e-07 9.5631948e-08 -1.418979e-07 -20.653212 0 919769 -20.653212 -20.653212 -2.7170455e-10 1.0004543e-09 1.6620562e-11 -1.8321885e-09 -20.653212 0 Loop time of 1.4487 on 1 procs for 1080 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 = -20.6512020295 -20.6532124795 -20.6532124795 Force two-norm initial, final = 0.273168 1.04995e-11 Force max component initial, final = 0.263625 2.33651e-12 Final line search alpha, max atom move = 0.5 1.16825e-12 Iterations, force evaluations = 1080 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2206 | 1.2206 | 1.2206 | 0.0 | 84.25 Neigh | 0.032651 | 0.032651 | 0.032651 | 0.0 | 2.25 Comm | 0.05267 | 0.05267 | 0.05267 | 0.0 | 3.64 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.07 Other | | 0.1415 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54407 ave 54407 max 54407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54407 Ave neighs/atom = 469.026 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 : 919769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919769 -20.638633 -20.638633 59.988836 -4.6882593 -0.65931927 185.31409 -20.638633 0 919800 -20.640131 -20.640131 -2.937364 -4.7564331 -4.4286609 0.37300209 -20.640131 0 919900 -20.64024 -20.64024 -0.15392388 -0.15674208 -0.77830975 0.47328019 -20.64024 0 920000 -20.640241 -20.640241 -0.44824485 -1.0012821 0.19769387 -0.54114635 -20.640241 0 920100 -20.640241 -20.640241 -0.027110397 -0.071643405 -0.0022338496 -0.0074539364 -20.640241 0 920200 -20.640241 -20.640241 -0.078165914 0.0085086308 -0.065428509 -0.17757786 -20.640241 0 920300 -20.640241 -20.640241 0.011445661 0.014664083 0.00020460692 0.019468294 -20.640241 0 920400 -20.640241 -20.640241 -0.00087195941 0.00016107802 -0.0010407194 -0.0017362368 -20.640241 0 920500 -20.640241 -20.640241 -0.00011392599 -5.810539e-05 -1.6879964e-05 -0.00026679261 -20.640241 0 920600 -20.640241 -20.640241 -7.2692083e-05 -7.496006e-05 1.1267232e-05 -0.00015438342 -20.640241 0 920677 -20.640241 -20.640241 8.3791728e-06 2.9979822e-06 1.1212645e-05 1.0926892e-05 -20.640241 0 Loop time of 1.18683 on 1 procs for 908 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6386334609 -20.6402413115 -20.6402413115 Force two-norm initial, final = 0.244797 3.50831e-08 Force max component initial, final = 0.236472 1.4315e-08 Final line search alpha, max atom move = 1 1.4315e-08 Iterations, force evaluations = 908 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99338 | 0.99338 | 0.99338 | 0.0 | 83.70 Neigh | 0.036958 | 0.036958 | 0.036958 | 0.0 | 3.11 Comm | 0.04308 | 0.04308 | 0.04308 | 0.0 | 3.63 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.07 Other | | 0.1124 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54335 ave 54335 max 54335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54335 Ave neighs/atom = 468.405 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 : 920677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920677 -20.641266 -20.641266 -4.2652727 -0.93105336 1.5284939 -13.393259 -20.641266 0 920700 -20.641275 -20.641275 -0.34596171 -2.1743901 0.54179013 0.59471489 -20.641275 0 920800 -20.641276 -20.641276 0.03746741 0.10840348 0.10769708 -0.10369833 -20.641276 0 920900 -20.641276 -20.641276 -0.0056403799 -0.00099452695 -0.016896172 0.00096955966 -20.641276 0 921000 -20.641276 -20.641276 -0.0091882443 -0.021513729 -0.014958849 0.008907845 -20.641276 0 921100 -20.641276 -20.641276 -0.0017953998 -0.0033194101 -0.002905447 0.00083865757 -20.641276 0 921200 -20.641276 -20.641276 -1.3392004e-05 -1.7806675e-05 -1.8271152e-05 -4.0981847e-06 -20.641276 0 921300 -20.641276 -20.641276 -1.2694827e-06 -3.2219542e-06 1.6537897e-06 -2.2402836e-06 -20.641276 0 921400 -20.641276 -20.641276 -3.3667762e-08 -3.1044316e-08 -3.2001838e-08 -3.7957132e-08 -20.641276 0 921500 -20.641276 -20.641276 -2.2832278e-09 -3.021544e-09 -3.2145226e-09 -6.1361671e-10 -20.641276 0 921519 -20.641276 -20.641276 -1.0794657e-09 -8.8082355e-10 -9.0102741e-10 -1.4565462e-09 -20.641276 0 Loop time of 1.05443 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 = -20.6412658296 -20.6412755729 -20.6412755729 Force two-norm initial, final = 0.0178291 2.71803e-12 Force max component initial, final = 0.0171 1.85967e-12 Final line search alpha, max atom move = 1 1.85967e-12 Iterations, force evaluations = 842 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91236 | 0.91236 | 0.91236 | 0.0 | 86.53 Neigh | 0.0017879 | 0.0017879 | 0.0017879 | 0.0 | 0.17 Comm | 0.037387 | 0.037387 | 0.037387 | 0.0 | 3.55 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.07 Other | | 0.1019 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54315 ave 54315 max 54315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54315 Ave neighs/atom = 468.233 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 : 921519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921519 -20.62894 -20.62894 51.284438 -7.3329111 0.040407361 161.14582 -20.62894 0 921600 -20.630154 -20.630154 -3.7198857 -6.4004907 -10.164059 5.4048927 -20.630154 0 921700 -20.630161 -20.630161 0.021441893 0.068685441 -0.094007728 0.089647967 -20.630161 0 921800 -20.630161 -20.630161 -0.036211055 -0.09824541 -0.098588342 0.088200588 -20.630161 0 921900 -20.630161 -20.630161 -0.0046809272 -0.046361744 -0.012123564 0.044442526 -20.630161 0 922000 -20.630161 -20.630161 4.3878016e-05 0.00031177925 -0.00040939507 0.00022924988 -20.630161 0 922038 -20.630161 -20.630161 6.509939e-05 0.00011844167 -7.707724e-05 0.00015393374 -20.630161 0 Loop time of 0.685653 on 1 procs for 519 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6289399799 -20.6301609496 -20.6301609496 Force two-norm initial, final = 0.212908 2.68266e-07 Force max component initial, final = 0.205736 1.96527e-07 Final line search alpha, max atom move = 1 1.96527e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56276 | 0.56276 | 0.56276 | 0.0 | 82.08 Neigh | 0.03393 | 0.03393 | 0.03393 | 0.0 | 4.95 Comm | 0.02541 | 0.02541 | 0.02541 | 0.0 | 3.71 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.06 Other | | 0.06302 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54270 ave 54270 max 54270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54270 Ave neighs/atom = 467.845 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 : 922038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922038 -20.619975 -20.619975 42.578701 -8.3617299 0.45124949 135.64658 -20.619975 0 922100 -20.620835 -20.620835 0.70978446 0.95665066 0.80846929 0.36423344 -20.620835 0 922200 -20.620853 -20.620853 -0.29346035 0.066708974 -0.42389461 -0.52319541 -20.620853 0 922300 -20.620853 -20.620853 -0.0034118657 -0.21853403 -0.015758741 0.22405717 -20.620853 0 922400 -20.620853 -20.620853 -3.8852398e-05 -0.0021997453 0.0019050525 0.00017813559 -20.620853 0 922413 -20.620853 -20.620853 -9.4387959e-06 3.4563238e-06 -1.6119773e-05 -1.5652939e-05 -20.620853 0 Loop time of 0.537956 on 1 procs for 375 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 = -20.6199750533 -20.6208530625 -20.6208530625 Force two-norm initial, final = 0.179366 3.69596e-07 Force max component initial, final = 0.173266 9.34693e-08 Final line search alpha, max atom move = 0.5 4.67346e-08 Iterations, force evaluations = 375 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43579 | 0.43579 | 0.43579 | 0.0 | 81.01 Neigh | 0.029746 | 0.029746 | 0.029746 | 0.0 | 5.53 Comm | 0.020098 | 0.020098 | 0.020098 | 0.0 | 3.74 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.07 Other | | 0.05186 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54266 ave 54266 max 54266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54266 Ave neighs/atom = 467.81 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 : 922413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922413 -20.612668 -20.612668 34.491 -8.2873239 0.63932345 111.121 -20.612668 0 922500 -20.613256 -20.613256 0.71124636 0.41953528 0.42745617 1.2867476 -20.613256 0 922600 -20.613265 -20.613265 -0.41177971 -0.42081688 -0.42863542 -0.38588683 -20.613265 0 922700 -20.613265 -20.613265 0.0020227306 0.0096237877 -0.0060499857 0.0024943898 -20.613265 0 922800 -20.613265 -20.613265 -0.00035481816 -0.00016706528 -0.00010761253 -0.00078977668 -20.613265 0 922825 -20.613265 -20.613265 0.0027096407 0.00071355929 0.00054767214 0.0068676907 -20.613265 0 Loop time of 0.551843 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 = -20.612668482 -20.6132654687 -20.6132654687 Force two-norm initial, final = 0.147035 8.8598e-06 Force max component initial, final = 0.141998 8.77605e-06 Final line search alpha, max atom move = 1 8.77605e-06 Iterations, force evaluations = 412 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45808 | 0.45808 | 0.45808 | 0.0 | 83.01 Neigh | 0.021405 | 0.021405 | 0.021405 | 0.0 | 3.88 Comm | 0.020107 | 0.020107 | 0.020107 | 0.0 | 3.64 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.07 Other | | 0.05178 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54237 ave 54237 max 54237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54237 Ave neighs/atom = 467.56 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 : 922825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922825 -20.606937 -20.606937 26.813984 -7.1824309 0.52169375 87.102689 -20.606937 0 922900 -20.607301 -20.607301 0.71633787 1.4396192 0.76043134 -0.051036882 -20.607301 0 923000 -20.607311 -20.607311 -0.12891474 -0.11358838 -0.30126328 0.028107444 -20.607311 0 923100 -20.607311 -20.607311 0.11142931 0.31587234 0.34477821 -0.32636262 -20.607311 0 923200 -20.607311 -20.607311 0.011667136 0.0079849989 0.016035791 0.010980619 -20.607311 0 923300 -20.607311 -20.607311 0.0030513691 0.0056733276 0.0003450078 0.0031357718 -20.607311 0 923346 -20.607311 -20.607311 0.0050661733 0.0081629445 0.0021377808 0.0048977947 -20.607311 0 Loop time of 0.716372 on 1 procs for 521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6069369757 -20.6073113503 -20.6073113503 Force two-norm initial, final = 0.11533 1.31426e-05 Force max component initial, final = 0.111345 1.04381e-05 Final line search alpha, max atom move = 1 1.04381e-05 Iterations, force evaluations = 521 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60153 | 0.60153 | 0.60153 | 0.0 | 83.97 Neigh | 0.017908 | 0.017908 | 0.017908 | 0.0 | 2.50 Comm | 0.02594 | 0.02594 | 0.02594 | 0.0 | 3.62 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.07 Other | | 0.07041 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54197 ave 54197 max 54197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54197 Ave neighs/atom = 467.216 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 : 923346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923346 -20.602699 -20.602699 19.747668 -5.5219867 0.27380669 64.491183 -20.602699 0 923400 -20.6029 -20.6029 -1.5638568 -0.53831319 -1.8496825 -2.3035746 -20.6029 0 923500 -20.602905 -20.602905 0.66555628 0.6747455 0.19749382 1.1244295 -20.602905 0 923600 -20.602907 -20.602907 -0.11067536 -0.40683366 0.072185971 0.0026216045 -20.602907 0 923700 -20.602907 -20.602907 0.13853212 0.12291652 0.18895104 0.1037288 -20.602907 0 923800 -20.602907 -20.602907 0.0034970205 0.0099969704 0.0013448658 -0.00085077463 -20.602907 0 923900 -20.602907 -20.602907 0.00030416196 0.00050293542 -0.00018538301 0.00059493346 -20.602907 0 924000 -20.602907 -20.602907 2.20473e-05 4.8021758e-05 1.1300047e-05 6.8200943e-06 -20.602907 0 924052 -20.602907 -20.602907 -2.6490176e-09 -4.6484642e-08 1.2169718e-08 2.6367871e-08 -20.602907 0 Loop time of 0.926672 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6026991531 -20.6029073146 -20.6029073146 Force two-norm initial, final = 0.0853974 1.4147e-09 Force max component initial, final = 0.0824641 3.36954e-10 Final line search alpha, max atom move = 0.5 1.68477e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79044 | 0.79044 | 0.79044 | 0.0 | 85.30 Neigh | 0.012685 | 0.012685 | 0.012685 | 0.0 | 1.37 Comm | 0.033047 | 0.033047 | 0.033047 | 0.0 | 3.57 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.07 Other | | 0.08967 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54176 ave 54176 max 54176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54176 Ave neighs/atom = 467.034 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 : 924052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924052 -20.599896 -20.599896 12.513069 -4.3622159 0.023069659 41.878354 -20.599896 0 924100 -20.599986 -20.599986 0.69724115 -1.2172871 -0.27034582 3.5793564 -20.599986 0 924200 -20.599988 -20.599988 -0.37578994 -0.39952604 -0.46579252 -0.26205127 -20.599988 0 924300 -20.599988 -20.599988 -0.01465699 0.11022105 0.073472456 -0.22766448 -20.599988 0 924400 -20.599988 -20.599988 0.079469988 0.11272268 0.07950219 0.046185095 -20.599988 0 924500 -20.599988 -20.599988 -0.0046234885 -0.0088795629 0.002903897 -0.0078947997 -20.599988 0 924600 -20.599988 -20.599988 0.0007560383 0.0012719869 0.00017145478 0.00082467318 -20.599988 0 924700 -20.599988 -20.599988 -7.9456644e-06 -0.00033390344 0.00046491881 -0.00015485236 -20.599988 0 924758 -20.599988 -20.599988 -3.2980911e-08 3.4790926e-07 -1.7625458e-07 -2.7059742e-07 -20.599988 0 Loop time of 0.937238 on 1 procs for 706 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 = -20.5998964104 -20.5999882398 -20.5999882398 Force two-norm initial, final = 0.0556035 2.77799e-08 Force max component initial, final = 0.0535608 6.7772e-09 Final line search alpha, max atom move = 0.5 3.3886e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80106 | 0.80106 | 0.80106 | 0.0 | 85.47 Neigh | 0.0094602 | 0.0094602 | 0.0094602 | 0.0 | 1.01 Comm | 0.033515 | 0.033515 | 0.033515 | 0.0 | 3.58 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.07 Other | | 0.09238 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54160 ave 54160 max 54160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54160 Ave neighs/atom = 466.897 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 : 924758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924758 -20.598489 -20.598489 6.6335798 -1.4215498 -0.025998353 21.348288 -20.598489 0 924800 -20.598514 -20.598514 -0.021268745 -0.20968127 -2.1444199 2.2902949 -20.598514 0 924900 -20.598515 -20.598515 -0.087582153 -0.066519794 -0.071864123 -0.12436254 -20.598515 0 925000 -20.598515 -20.598515 -0.054106898 -0.12322962 -0.10326334 0.064172263 -20.598515 0 925100 -20.598515 -20.598515 0.0097494838 -0.022802604 -0.011253692 0.063304748 -20.598515 0 925200 -20.598515 -20.598515 -0.0014202051 -0.0040330568 -0.00069362516 0.00046606669 -20.598515 0 925300 -20.598515 -20.598515 -3.1547625e-06 -4.1429134e-05 -6.2090442e-06 3.8173891e-05 -20.598515 0 925377 -20.598515 -20.598515 -5.0371592e-08 1.8817973e-09 -2.4214691e-08 -1.2878188e-07 -20.598515 0 Loop time of 0.812762 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 = -20.5984894641 -20.5985145618 -20.5985145618 Force two-norm initial, final = 0.0282825 8.51071e-10 Force max component initial, final = 0.0273074 1.95336e-10 Final line search alpha, max atom move = 1 1.95336e-10 Iterations, force evaluations = 619 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69652 | 0.69652 | 0.69652 | 0.0 | 85.70 Neigh | 0.0064895 | 0.0064895 | 0.0064895 | 0.0 | 0.80 Comm | 0.029117 | 0.029117 | 0.029117 | 0.0 | 3.58 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.07 Other | | 0.07996 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54133 ave 54133 max 54133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54133 Ave neighs/atom = 466.664 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925377 -20.598455 -20.598455 0.53551867 0.4165834 0.098144511 1.0918281 -20.598455 0 925400 -20.598456 -20.598456 -0.12287634 -0.046842912 -0.1967918 -0.12499431 -20.598456 0 925500 -20.598456 -20.598456 -0.011853413 -0.0096966458 0.0019271877 -0.027790782 -20.598456 0 925600 -20.598456 -20.598456 0.046208592 0.015470306 0.068247652 0.054907817 -20.598456 0 925700 -20.598456 -20.598456 -0.00084562564 -0.0016702841 -0.00047569781 -0.00039089501 -20.598456 0 925792 -20.598456 -20.598456 0.0015434198 0.0010895492 0.0019339185 0.0016067915 -20.598456 0 Loop time of 0.536657 on 1 procs for 415 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.5984547828 -20.5984564408 -20.5984564408 Force two-norm initial, final = 0.00237454 3.54417e-06 Force max component initial, final = 0.00139671 2.47395e-06 Final line search alpha, max atom move = 1 2.47395e-06 Iterations, force evaluations = 415 829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46445 | 0.46445 | 0.46445 | 0.0 | 86.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018834 | 0.018834 | 0.018834 | 0.0 | 3.51 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.07 Other | | 0.05284 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54134 ave 54134 max 54134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54134 Ave neighs/atom = 466.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925792 -20.599785 -20.599785 -5.8425735 1.4476419 -0.0087653995 -18.966597 -20.599785 0 925800 -20.599799 -20.599799 -0.043552344 0.66313019 0.60586391 -1.3996511 -20.599799 0 925900 -20.599806 -20.599806 -0.32786631 -0.3948608 -0.20101425 -0.38772387 -20.599806 0 926000 -20.599806 -20.599806 0.0022784014 -0.020817428 0.0089669859 0.018685646 -20.599806 0 926100 -20.599806 -20.599806 0.00022463956 0.00052816237 0.00034586044 -0.00020010414 -20.599806 0 926117 -20.599806 -20.599806 -6.184253e-06 1.447491e-05 8.5656277e-06 -4.1593297e-05 -20.599806 0 Loop time of 0.432088 on 1 procs for 325 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 = -20.5997849924 -20.5998058944 -20.5998058944 Force two-norm initial, final = 0.0251531 1.15367e-07 Force max component initial, final = 0.0242629 5.32078e-08 Final line search alpha, max atom move = 1 5.32078e-08 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37036 | 0.37036 | 0.37036 | 0.0 | 85.71 Neigh | 0.003576 | 0.003576 | 0.003576 | 0.0 | 0.83 Comm | 0.015263 | 0.015263 | 0.015263 | 0.0 | 3.53 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.08 Other | | 0.04248 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54155 ave 54155 max 54155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54155 Ave neighs/atom = 466.853 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 : 926117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926117 -20.602507 -20.602507 -11.475802 3.5428227 -0.17929829 -37.790932 -20.602507 0 926200 -20.602587 -20.602587 -0.6364714 0.17871641 -1.3008893 -0.78724136 -20.602587 0 926300 -20.602588 -20.602588 -0.17489891 0.26691289 -0.42265951 -0.36895012 -20.602588 0 926400 -20.602589 -20.602589 0.18751079 0.36148815 -0.15725266 0.35829688 -20.602589 0 926500 -20.602589 -20.602589 -0.0094300294 -0.021649643 0.0032271936 -0.0098676389 -20.602589 0 926600 -20.602589 -20.602589 -0.004020719 0.0025587965 -0.0069992554 -0.0076216981 -20.602589 0 926700 -20.602589 -20.602589 7.1208334e-05 -0.00072621008 0.0015406528 -0.00060081776 -20.602589 0 926752 -20.602589 -20.602589 0.0012733203 0.0021197501 -0.00026377132 0.001963982 -20.602589 0 Loop time of 0.838823 on 1 procs for 635 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6025072548 -20.6025886671 -20.6025886671 Force two-norm initial, final = 0.050135 3.81312e-06 Force max component initial, final = 0.0483405 2.71109e-06 Final line search alpha, max atom move = 1 2.71109e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71756 | 0.71756 | 0.71756 | 0.0 | 85.54 Neigh | 0.0090315 | 0.0090315 | 0.0090315 | 0.0 | 1.08 Comm | 0.029881 | 0.029881 | 0.029881 | 0.0 | 3.56 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.07 Other | | 0.08159 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54184 ave 54184 max 54184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54184 Ave neighs/atom = 467.103 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 : 926752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926752 -20.606668 -20.606668 -17.793848 4.598097 -0.572517 -57.407124 -20.606668 0 926800 -20.606847 -20.606847 -0.74909355 0.16481552 -0.93936397 -1.4727322 -20.606847 0 926900 -20.606853 -20.606853 0.098732955 -0.15930604 0.23908712 0.21641779 -20.606853 0 927000 -20.606854 -20.606854 0.013296881 -0.0080535595 -0.070337419 0.11828162 -20.606854 0 927100 -20.606854 -20.606854 -0.0092490932 0.0056827625 -0.01695397 -0.016476072 -20.606854 0 927200 -20.606854 -20.606854 -0.00028190883 -0.0009636428 -0.002657365 0.0027752813 -20.606854 0 927300 -20.606854 -20.606854 -9.2545895e-06 -2.8305504e-06 -2.6769869e-05 1.8366506e-06 -20.606854 0 927400 -20.606854 -20.606854 -1.4520635e-06 -7.5026579e-07 -2.7887585e-06 -8.1716617e-07 -20.606854 0 927458 -20.606854 -20.606854 1.2235501e-13 -1.6081543e-08 3.4997311e-09 1.2582179e-08 -20.606854 0 Loop time of 0.923084 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6066684286 -20.6068535595 -20.6068535595 Force two-norm initial, final = 0.0759963 2.44788e-10 Force max component initial, final = 0.0734226 5.92079e-11 Final line search alpha, max atom move = 0.5 2.9604e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78722 | 0.78722 | 0.78722 | 0.0 | 85.28 Neigh | 0.014636 | 0.014636 | 0.014636 | 0.0 | 1.59 Comm | 0.032833 | 0.032833 | 0.032833 | 0.0 | 3.56 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.07 Other | | 0.08762 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54185 ave 54185 max 54185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54185 Ave neighs/atom = 467.112 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 : 927458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927458 -20.612325 -20.612325 -23.586587 5.947363 -0.55132555 -76.1558 -20.612325 0 927500 -20.612634 -20.612634 -8.5369265 -3.1944074 -7.4306846 -14.985687 -20.612634 0 927600 -20.612656 -20.612656 0.09185007 0.10008541 0.056758115 0.11870669 -20.612656 0 927700 -20.612657 -20.612657 0.049868354 0.00070644281 0.057642863 0.091255757 -20.612657 0 927800 -20.612657 -20.612657 0.067907401 0.056511899 0.10006207 0.047148238 -20.612657 0 927900 -20.612657 -20.612657 0.024745802 0.016740117 0.032266603 0.025230686 -20.612657 0 928000 -20.612657 -20.612657 -0.0002345145 -4.3886061e-05 0.00025783484 -0.00091749227 -20.612657 0 928100 -20.612657 -20.612657 -9.4956183e-07 -3.0859732e-05 -8.3635987e-06 3.6374645e-05 -20.612657 0 928164 -20.612657 -20.612657 -3.1963317e-08 6.1804338e-09 -6.8685645e-08 -3.3384739e-08 -20.612657 0 Loop time of 0.917092 on 1 procs for 706 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 = -20.6123246552 -20.6126568278 -20.6126568278 Force two-norm initial, final = 0.100802 4.55452e-09 Force max component initial, final = 0.0973814 1.09057e-09 Final line search alpha, max atom move = 0.5 5.45287e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77643 | 0.77643 | 0.77643 | 0.0 | 84.66 Neigh | 0.02026 | 0.02026 | 0.02026 | 0.0 | 2.21 Comm | 0.032777 | 0.032777 | 0.032777 | 0.0 | 3.57 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.08 Other | | 0.08679 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54206 ave 54206 max 54206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54206 Ave neighs/atom = 467.293 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928164 -20.619561 -20.619561 -29.559927 6.7120918 -0.45516567 -94.936706 -20.619561 0 928200 -20.620051 -20.620051 0.5006596 -2.754226 -1.7588785 6.0150833 -20.620051 0 928300 -20.620085 -20.620085 -0.22816628 0.60815857 -1.1796312 -0.11302621 -20.620085 0 928400 -20.620086 -20.620086 0.21139596 0.060270923 0.21890308 0.35501389 -20.620086 0 928500 -20.620086 -20.620086 -0.036295656 -0.10416738 0.044050619 -0.048770203 -20.620086 0 928580 -20.620086 -20.620086 -4.8570187e-05 8.737486e-05 -0.00014197813 -9.1107288e-05 -20.620086 0 Loop time of 0.560337 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 = linesearch alpha is zero Energy initial, next-to-last, final = -20.6195612834 -20.6200857912 -20.6200857912 Force two-norm initial, final = 0.125586 9.58399e-07 Force max component initial, final = 0.121363 2.38556e-07 Final line search alpha, max atom move = 0.5 1.19278e-07 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4616 | 0.4616 | 0.4616 | 0.0 | 82.38 Neigh | 0.025825 | 0.025825 | 0.025825 | 0.0 | 4.61 Comm | 0.02062 | 0.02062 | 0.02062 | 0.0 | 3.68 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.07 Other | | 0.05183 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54220 ave 54220 max 54220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54220 Ave neighs/atom = 467.414 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 : 928580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928580 -20.628463 -20.628463 -35.56719 6.7624454 -0.080036973 -113.38398 -20.628463 0 928600 -20.629124 -20.629124 -11.908165 -23.074702 2.3453003 -14.995094 -20.629124 0 928700 -20.629225 -20.629225 0.27035372 1.2516949 2.9979448 -3.4385785 -20.629225 0 928800 -20.629226 -20.629226 0.08253329 -0.1333869 0.16905393 0.21193284 -20.629226 0 928900 -20.629226 -20.629226 -0.014631099 0.073710318 -0.17523398 0.057630369 -20.629226 0 929000 -20.629226 -20.629226 0.00032240399 0.0012200141 0.00032172145 -0.00057452364 -20.629226 0 929100 -20.629226 -20.629226 -0.00014891381 -0.00011132916 -6.0098743e-05 -0.00027531354 -20.629226 0 929200 -20.629226 -20.629226 -3.1577768e-08 -1.4319273e-07 -1.45808e-07 1.9426743e-07 -20.629226 0 929300 -20.629226 -20.629226 4.7782048e-09 -6.0855666e-09 1.299837e-08 7.4218106e-09 -20.629226 0 929400 -20.629226 -20.629226 -5.187032e-10 9.8890062e-10 -7.1781486e-10 -1.8271954e-09 -20.629226 0 929419 -20.629226 -20.629226 -3.3306794e-09 -6.5809135e-09 -1.0360586e-09 -2.375066e-09 -20.629226 0 Loop time of 1.14157 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 = -20.6284634201 -20.62922597 -20.62922597 Force two-norm initial, final = 0.149894 9.1164e-12 Force max component initial, final = 0.144894 8.40593e-12 Final line search alpha, max atom move = 1 8.40593e-12 Iterations, force evaluations = 839 1677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95388 | 0.95388 | 0.95388 | 0.0 | 83.56 Neigh | 0.035331 | 0.035331 | 0.035331 | 0.0 | 3.09 Comm | 0.041332 | 0.041332 | 0.041332 | 0.0 | 3.62 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.07 Other | | 0.11 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54228 ave 54228 max 54228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54228 Ave neighs/atom = 467.483 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 : 929419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929419 -20.639119 -20.639119 -41.632914 6.1008063 0.13381639 -131.13337 -20.639119 0 929500 -20.640146 -20.640146 0.86432163 1.2604539 0.91328429 0.41922667 -20.640146 0 929600 -20.640161 -20.640161 0.21325803 0.15374759 0.32327854 0.16274794 -20.640161 0 929700 -20.640162 -20.640162 0.016988932 0.017982085 0.052602353 -0.019617641 -20.640162 0 929800 -20.640162 -20.640162 -0.029157841 -0.030576512 -0.030929724 -0.025967287 -20.640162 0 929900 -20.640162 -20.640162 -0.00072407945 0.00017279655 -0.0018789788 -0.00046605612 -20.640162 0 930000 -20.640162 -20.640162 -0.00039380524 0.0014907304 -0.0026901041 1.7957948e-05 -20.640162 0 930100 -20.640162 -20.640162 7.5550594e-06 3.3111346e-05 -2.2337679e-05 1.1891511e-05 -20.640162 0 930165 -20.640162 -20.640162 -7.513748e-07 -7.6137413e-07 -1.4021246e-06 -9.0625638e-08 -20.640162 0 Loop time of 1.00235 on 1 procs for 746 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6391187267 -20.6401615644 -20.6401615644 Force two-norm initial, final = 0.173279 3.40326e-09 Force max component initial, final = 0.167507 1.79027e-09 Final line search alpha, max atom move = 0.5 8.95135e-10 Iterations, force evaluations = 746 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84243 | 0.84243 | 0.84243 | 0.0 | 84.05 Neigh | 0.026157 | 0.026157 | 0.026157 | 0.0 | 2.61 Comm | 0.036196 | 0.036196 | 0.036196 | 0.0 | 3.61 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.07 Other | | 0.09672 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54252 ave 54252 max 54252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54252 Ave neighs/atom = 467.69 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 : 930165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930165 -20.651585 -20.651585 -47.94904 4.2075769 0.10540599 -148.1601 -20.651585 0 930200 -20.652824 -20.652824 -5.5422469 -24.582124 10.393748 -2.4383649 -20.652824 0 930300 -20.652939 -20.652939 -0.17153991 0.12103698 -0.43689087 -0.19876585 -20.652939 0 930400 -20.65294 -20.65294 -0.30421119 -0.55334351 -0.049944343 -0.30934571 -20.65294 0 930500 -20.65294 -20.65294 0.18382156 0.15136637 0.10710442 0.29299388 -20.65294 0 930600 -20.652941 -20.652941 0.031766793 0.029627292 0.050782029 0.014891057 -20.652941 0 930700 -20.652941 -20.652941 -0.0093614759 -0.0061815189 -0.013333096 -0.0085698128 -20.652941 0 930800 -20.652941 -20.652941 0.00053115156 0.00087368034 0.00080229474 -8.252039e-05 -20.652941 0 930850 -20.652941 -20.652941 0.00033794689 6.4462388e-05 0.00021288381 0.00073649445 -20.652941 0 Loop time of 0.941284 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 = -20.6515851688 -20.6529405059 -20.6529405059 Force two-norm initial, final = 0.195677 1.01968e-06 Force max component initial, final = 0.189165 9.40341e-07 Final line search alpha, max atom move = 1 9.40341e-07 Iterations, force evaluations = 685 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77237 | 0.77237 | 0.77237 | 0.0 | 82.06 Neigh | 0.045734 | 0.045734 | 0.045734 | 0.0 | 4.86 Comm | 0.034429 | 0.034429 | 0.034429 | 0.0 | 3.66 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.07 Other | | 0.08796 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54284 ave 54284 max 54284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54284 Ave neighs/atom = 467.966 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 : 930850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930850 -20.665829 -20.665829 -53.792156 1.0285226 0.94655378 -163.35154 -20.665829 0 930900 -20.667435 -20.667435 -1.3296475 4.7661112 -6.9309692 -1.8240845 -20.667435 0 931000 -20.667506 -20.667506 -0.09154811 -0.39470847 -0.46499688 0.58506102 -20.667506 0 931100 -20.667506 -20.667506 0.03671026 -0.030288968 -0.16680471 0.30722446 -20.667506 0 931200 -20.667506 -20.667506 -0.019921693 -0.030736851 -0.017444169 -0.011584058 -20.667506 0 931300 -20.667506 -20.667506 -0.0085104069 -0.0096053058 -0.019469402 0.0035434876 -20.667506 0 931380 -20.667506 -20.667506 -0.0022685928 -0.0055693695 -0.0028988831 0.0016624744 -20.667506 0 Loop time of 0.77771 on 1 procs for 530 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.665829315 -20.6675060509 -20.6675060509 Force two-norm initial, final = 0.215683 9.43432e-06 Force max component initial, final = 0.208448 7.10202e-06 Final line search alpha, max atom move = 1 7.10202e-06 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63759 | 0.63759 | 0.63759 | 0.0 | 81.98 Neigh | 0.0343 | 0.0343 | 0.0343 | 0.0 | 4.41 Comm | 0.028687 | 0.028687 | 0.028687 | 0.0 | 3.69 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.07 Other | | 0.07643 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54335 ave 54335 max 54335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54335 Ave neighs/atom = 468.405 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 : 931380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931380 -20.68166 -20.68166 -57.970636 -3.2142166 2.6149006 -173.31259 -20.68166 0 931400 -20.683325 -20.683325 -6.4605513 1.7395447 -15.318167 -5.8030311 -20.683325 0 931500 -20.683579 -20.683579 -2.3902497 -2.3084802 8.4034338 -13.265703 -20.683579 0 931600 -20.683606 -20.683606 0.35647007 0.38010587 -0.61031644 1.2996208 -20.683606 0 931700 -20.683607 -20.683607 -0.12624627 -0.29198219 0.090695231 -0.17745185 -20.683607 0 931800 -20.683607 -20.683607 0.01143584 0.009635537 0.012464567 0.012207414 -20.683607 0 931900 -20.683607 -20.683607 0.004041335 0.0052207704 0.0037898906 0.003113344 -20.683607 0 932000 -20.683607 -20.683607 3.7145795e-05 3.8200494e-05 3.02774e-05 4.295949e-05 -20.683607 0 932100 -20.683607 -20.683607 7.0054244e-07 9.7039872e-07 1.3639003e-06 -2.3267166e-07 -20.683607 0 932199 -20.683607 -20.683607 -4.7448225e-08 -2.7002883e-08 -8.990685e-08 -2.5434942e-08 -20.683607 0 Loop time of 1.13719 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 = -20.6816597393 -20.683607045 -20.683607045 Force two-norm initial, final = 0.229048 1.33611e-10 Force max component initial, final = 0.221028 1.14595e-10 Final line search alpha, max atom move = 1 1.14595e-10 Iterations, force evaluations = 819 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91143 | 0.91143 | 0.91143 | 0.0 | 80.15 Neigh | 0.080887 | 0.080887 | 0.080887 | 0.0 | 7.11 Comm | 0.042141 | 0.042141 | 0.042141 | 0.0 | 3.71 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.06 Other | | 0.1018 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54427 ave 54427 max 54427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54427 Ave neighs/atom = 469.198 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 : 932199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932199 -20.698569 -20.698569 -60.438462 -9.3054725 5.4205134 -177.43043 -20.698569 0 932200 -20.698654 -20.698654 27.046066 37.288708 42.093705 1.7557857 -20.698654 0 932300 -20.70064 -20.70064 2.4521158 0.28323407 3.3574184 3.7156949 -20.70064 0 932400 -20.700655 -20.700655 -0.18843822 -0.31921458 -0.93646612 0.69036606 -20.700655 0 932500 -20.700655 -20.700655 -0.012823415 -0.13227355 0.097803224 -0.0039999143 -20.700655 0 932600 -20.700655 -20.700655 0.11053426 0.2415695 0.15637882 -0.066345533 -20.700655 0 932700 -20.700655 -20.700655 -0.026960017 -0.032060146 -0.018919338 -0.029900568 -20.700655 0 932800 -20.700655 -20.700655 0.0072609032 0.00012336559 0.00026837574 0.021390968 -20.700655 0 932845 -20.700655 -20.700655 0.0024065153 0.0042170239 0.0064682185 -0.0034656964 -20.700655 0 Loop time of 0.961163 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 = -20.6985694674 -20.7006552694 -20.7006552694 Force two-norm initial, final = 0.234957 1.13542e-05 Force max component initial, final = 0.226139 8.23905e-06 Final line search alpha, max atom move = 1 8.23905e-06 Iterations, force evaluations = 646 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78765 | 0.78765 | 0.78765 | 0.0 | 81.95 Neigh | 0.043714 | 0.043714 | 0.043714 | 0.0 | 4.55 Comm | 0.035157 | 0.035157 | 0.035157 | 0.0 | 3.66 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.07 Other | | 0.09383 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54459 ave 54459 max 54459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54459 Ave neighs/atom = 469.474 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 : 932845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932845 -20.715578 -20.715578 -59.572147 -17.054799 9.8028301 -171.46447 -20.715578 0 932900 -20.717443 -20.717443 -5.0915546 -7.8958292 -3.7643016 -3.6145331 -20.717443 0 933000 -20.717558 -20.717558 -0.066932543 -0.40424527 -0.1589773 0.36242494 -20.717558 0 933100 -20.717558 -20.717558 -0.068172313 -0.12689063 -0.20579213 0.12816582 -20.717558 0 933200 -20.717559 -20.717559 -0.1450107 -0.16561215 -0.17568939 -0.093730556 -20.717559 0 933300 -20.717559 -20.717559 0.0061296649 0.00048148797 0.010601804 0.0073057031 -20.717559 0 933306 -20.717559 -20.717559 0.00020437119 0.0046201647 -0.0050241855 0.0010171344 -20.717559 0 Loop time of 0.624711 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 = -20.7155782672 -20.7175585445 -20.7175585445 Force two-norm initial, final = 0.228181 9.40548e-06 Force max component initial, final = 0.218398 6.39565e-06 Final line search alpha, max atom move = 1 6.39565e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5122 | 0.5122 | 0.5122 | 0.0 | 81.99 Neigh | 0.032267 | 0.032267 | 0.032267 | 0.0 | 5.17 Comm | 0.022936 | 0.022936 | 0.022936 | 0.0 | 3.67 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.07 Other | | 0.05679 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54504 ave 54504 max 54504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54504 Ave neighs/atom = 469.862 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 : 933306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933306 -20.731105 -20.731105 -53.373828 -25.936541 16.370625 -150.55557 -20.731105 0 933400 -20.73265 -20.73265 0.57134421 0.41753713 1.4194188 -0.12292333 -20.73265 0 933500 -20.732653 -20.732653 -0.047681752 -0.13861609 -0.025395157 0.020965988 -20.732653 0 933600 -20.732653 -20.732653 -0.11643894 -0.18034037 -0.075425306 -0.093551135 -20.732653 0 933700 -20.732653 -20.732653 0.031873875 0.075654044 -0.088537258 0.10850484 -20.732653 0 933800 -20.732653 -20.732653 0.0020454322 0.015644451 -0.0022132757 -0.0072948782 -20.732653 0 933900 -20.732653 -20.732653 0.034092671 -0.0085172688 0.06628202 0.044513261 -20.732653 0 934000 -20.732653 -20.732653 0.0014204275 0.012500454 -0.0082478604 8.688712e-06 -20.732653 0 934100 -20.732653 -20.732653 0.003751862 0.017375929 0.015212025 -0.021332368 -20.732653 0 934200 -20.732653 -20.732653 -0.0014956912 -0.0019773966 -0.0014216907 -0.0010879861 -20.732653 0 934300 -20.732653 -20.732653 -1.3257302e-05 -7.9666686e-05 -0.00011945387 0.00015934865 -20.732653 0 934400 -20.732653 -20.732653 3.0616254e-05 1.5878672e-05 1.7854748e-05 5.8115342e-05 -20.732653 0 934500 -20.732653 -20.732653 4.964937e-07 7.1421926e-07 1.0814389e-06 -3.0617705e-07 -20.732653 0 934600 -20.732653 -20.732653 2.2984043e-08 2.7510526e-08 1.7805073e-08 2.3636531e-08 -20.732653 0 934700 -20.732653 -20.732653 4.0685489e-09 8.3027099e-09 -3.6831522e-09 7.5860888e-09 -20.732653 0 934755 -20.732653 -20.732653 -1.7654127e-09 -2.8123039e-09 -1.5420867e-09 -9.4184751e-10 -20.732653 0 Loop time of 1.89608 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 = -20.731104844 -20.7326529036 -20.7326529036 Force two-norm initial, final = 0.203111 5.12219e-12 Force max component initial, final = 0.191654 3.57808e-12 Final line search alpha, max atom move = 1 3.57808e-12 Iterations, force evaluations = 1449 2895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6116 | 1.6116 | 1.6116 | 0.0 | 85.00 Neigh | 0.037695 | 0.037695 | 0.037695 | 0.0 | 1.99 Comm | 0.066968 | 0.066968 | 0.066968 | 0.0 | 3.53 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.02 Modify | 0.0013688 | 0.0013688 | 0.0013688 | 0.0 | 0.07 Other | | 0.1782 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54496 ave 54496 max 54496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54496 Ave neighs/atom = 469.793 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 : 934755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934755 -20.743119 -20.743119 -41.824079 -35.665066 24.100962 -113.90813 -20.743119 0 934800 -20.74394 -20.74394 2.0979369 0.81280161 4.4616068 1.0194023 -20.74394 0 934900 -20.743997 -20.743997 -0.066580118 -0.36402689 -0.022697543 0.18698408 -20.743997 0 935000 -20.743997 -20.743997 -0.005917475 -0.00082074159 -0.047522754 0.030591071 -20.743997 0 935100 -20.743997 -20.743997 -0.0048382009 0.005166293 -0.0002268972 -0.019453998 -20.743997 0 935200 -20.743997 -20.743997 -0.017301734 -0.013774128 -0.011981712 -0.026149361 -20.743997 0 935269 -20.743997 -20.743997 -0.00041306056 -0.0027175011 -0.0009515879 0.0024299073 -20.743997 0 Loop time of 0.749096 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 = -20.7431186846 -20.7439970875 -20.7439970875 Force two-norm initial, final = 0.160508 5.15332e-06 Force max component initial, final = 0.14493 3.45658e-06 Final line search alpha, max atom move = 1 3.45658e-06 Iterations, force evaluations = 514 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61162 | 0.61162 | 0.61162 | 0.0 | 81.65 Neigh | 0.038004 | 0.038004 | 0.038004 | 0.0 | 5.07 Comm | 0.027447 | 0.027447 | 0.027447 | 0.0 | 3.66 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.07 Other | | 0.07139 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54580 ave 54580 max 54580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54580 Ave neighs/atom = 470.517 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 : 935269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935269 -20.749793 -20.749793 -23.543999 -41.862843 33.548932 -62.318084 -20.749793 0 935300 -20.750032 -20.750032 -4.07696 -7.3446166 -3.3915126 -1.4947508 -20.750032 0 935400 -20.750068 -20.750068 -0.091525133 -0.099466191 -0.37756452 0.20245531 -20.750068 0 935500 -20.750069 -20.750069 -0.0687689 -0.089132569 0.0045001703 -0.1216743 -20.750069 0 935600 -20.750069 -20.750069 0.091686763 0.075710591 0.12478636 0.074563341 -20.750069 0 935700 -20.750069 -20.750069 0.019456108 -0.016320686 0.014507964 0.060181045 -20.750069 0 935800 -20.750069 -20.750069 0.00297759 0.0080036533 0.0028052454 -0.0018761288 -20.750069 0 935900 -20.750069 -20.750069 0.0012109737 0.0020017305 -0.0038741469 0.0055053375 -20.750069 0 936000 -20.750069 -20.750069 -0.00080336665 0.0014634898 0.0022393275 -0.0061129172 -20.750069 0 936100 -20.750069 -20.750069 0.0026120371 0.0017496625 0.0014731455 0.0046133034 -20.750069 0 936200 -20.750069 -20.750069 -0.0022190181 -0.0028294663 -0.0026216988 -0.0012058893 -20.750069 0 936300 -20.750069 -20.750069 0.00066420553 0.0020179304 0.0018348531 -0.0018601669 -20.750069 0 936400 -20.750069 -20.750069 -1.6424866e-05 -0.00017056458 -6.4560211e-06 0.00012774601 -20.750069 0 936500 -20.750069 -20.750069 1.8511742e-06 2.5731412e-06 -8.4413264e-07 3.8245142e-06 -20.750069 0 936525 -20.750069 -20.750069 -1.6275937e-06 -1.5641316e-06 -1.8904043e-06 -1.4282452e-06 -20.750069 0 Loop time of 1.67145 on 1 procs for 1256 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7497927631 -20.7500689877 -20.7500689877 Force two-norm initial, final = 0.107203 3.85714e-09 Force max component initial, final = 0.0792616 2.40336e-09 Final line search alpha, max atom move = 1 2.40336e-09 Iterations, force evaluations = 1256 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4238 | 1.4238 | 1.4238 | 0.0 | 85.18 Neigh | 0.026845 | 0.026845 | 0.026845 | 0.0 | 1.61 Comm | 0.059318 | 0.059318 | 0.059318 | 0.0 | 3.55 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.02 Modify | 0.0011885 | 0.0011885 | 0.0011885 | 0.0 | 0.07 Other | | 0.16 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54430 ave 54430 max 54430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54430 Ave neighs/atom = 469.224 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 : 936525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936525 -20.750598 -20.750598 -2.4421351 -43.188213 41.254539 -5.3927307 -20.750598 0 936600 -20.750627 -20.750627 0.35627943 0.46926999 -0.53113288 1.1307012 -20.750627 0 936700 -20.750627 -20.750627 0.48230579 0.5512643 0.37831907 0.51733401 -20.750627 0 936800 -20.750628 -20.750628 -0.056178738 0.095105381 0.10955635 -0.37319795 -20.750628 0 936900 -20.750628 -20.750628 0.0049288533 0.098838269 -0.026279748 -0.057771961 -20.750628 0 937000 -20.750628 -20.750628 8.8392597e-05 -0.00088589769 0.00056772314 0.00058335235 -20.750628 0 937091 -20.750628 -20.750628 -1.3250408e-06 -5.8175711e-06 -1.4259931e-06 3.2684416e-06 -20.750628 0 Loop time of 0.752517 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 = -20.7505981134 -20.7506279581 -20.7506279581 Force two-norm initial, final = 0.0764955 9.7524e-09 Force max component initial, final = 0.05492 7.39958e-09 Final line search alpha, max atom move = 1 7.39958e-09 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64771 | 0.64771 | 0.64771 | 0.0 | 86.07 Neigh | 0.0035791 | 0.0035791 | 0.0035791 | 0.0 | 0.48 Comm | 0.027117 | 0.027117 | 0.027117 | 0.0 | 3.60 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.07 Other | | 0.07346 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54388 ave 54388 max 54388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54388 Ave neighs/atom = 468.862 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 : 937091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937091 -20.746667 -20.746667 15.915763 -40.269759 45.83235 42.184699 -20.746667 0 937100 -20.746758 -20.746758 2.6078623 2.9522432 2.9251259 1.9462177 -20.746758 0 937200 -20.746792 -20.746792 0.42069134 0.596833 0.12465315 0.54058787 -20.746792 0 937300 -20.746793 -20.746793 0.081231795 0.16291433 0.025471383 0.055309668 -20.746793 0 937400 -20.746793 -20.746793 0.0024288594 0.0035338168 -0.00048015805 0.0042329194 -20.746793 0 937500 -20.746793 -20.746793 -6.3408004e-05 0.0001298181 -0.00077085225 0.00045081014 -20.746793 0 937600 -20.746793 -20.746793 -3.3944022e-05 -0.00030602048 -1.0337942e-05 0.00021452636 -20.746793 0 937700 -20.746793 -20.746793 -3.9319219e-05 -0.00014609961 1.2273413e-06 2.6914612e-05 -20.746793 0 937800 -20.746793 -20.746793 -3.2032138e-07 -6.5787172e-06 4.6050939e-07 5.1572437e-06 -20.746793 0 937900 -20.746793 -20.746793 1.3344468e-07 7.3945287e-07 -3.4227188e-09 -3.3569612e-07 -20.746793 0 938000 -20.746793 -20.746793 1.8783135e-08 5.1723489e-08 -1.7851966e-08 2.2477881e-08 -20.746793 0 938100 -20.746793 -20.746793 -1.0088183e-09 -6.1913682e-11 -1.1999186e-09 -1.7646226e-09 -20.746793 0 938180 -20.746793 -20.746793 -4.7281744e-10 -6.1794392e-10 -2.921853e-10 -5.0832308e-10 -20.746793 0 Loop time of 1.42524 on 1 procs for 1089 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7466670074 -20.7467927081 -20.7467927081 Force two-norm initial, final = 0.0956934 1.13149e-12 Force max component initial, final = 0.0582813 7.86087e-13 Final line search alpha, max atom move = 1 7.86087e-13 Iterations, force evaluations = 1089 2175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2276 | 1.2276 | 1.2276 | 0.0 | 86.13 Neigh | 0.0071952 | 0.0071952 | 0.0071952 | 0.0 | 0.50 Comm | 0.050287 | 0.050287 | 0.050287 | 0.0 | 3.53 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.07 Other | | 0.1389 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54368 ave 54368 max 54368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54368 Ave neighs/atom = 468.69 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 : 938180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938180 -20.740067 -20.740067 26.880551 -35.61505 44.751173 71.505529 -20.740067 0 938200 -20.74032 -20.74032 -6.8179181 -17.6684 -4.8010265 2.0156718 -20.74032 0 938300 -20.740371 -20.740371 0.029309286 0.3175308 -0.51583046 0.28622751 -20.740371 0 938400 -20.740372 -20.740372 0.20285916 0.37171929 0.046010759 0.19084743 -20.740372 0 938500 -20.740372 -20.740372 0.13426101 0.29007698 0.19938379 -0.086677745 -20.740372 0 938600 -20.740372 -20.740372 0.0038021812 0.022079584 0.0072497289 -0.017922769 -20.740372 0 938634 -20.740372 -20.740372 0.00081230599 0.0016111041 -0.00020025146 0.0010260654 -20.740372 0 Loop time of 0.619039 on 1 procs for 454 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7400668802 -20.7403721056 -20.7403721056 Force two-norm initial, final = 0.11942 2.53522e-06 Force max component initial, final = 0.0909388 2.04983e-06 Final line search alpha, max atom move = 1 2.04983e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51011 | 0.51011 | 0.51011 | 0.0 | 82.40 Neigh | 0.028164 | 0.028164 | 0.028164 | 0.0 | 4.55 Comm | 0.022478 | 0.022478 | 0.022478 | 0.0 | 3.63 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.07 Other | | 0.05775 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54348 ave 54348 max 54348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54348 Ave neighs/atom = 468.517 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 : 938634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938634 -20.732654 -20.732654 31.229793 -29.349497 40.174586 82.864291 -20.732654 0 938700 -20.733042 -20.733042 -6.3185136 -4.7145627 -14.799378 0.55839935 -20.733042 0 938800 -20.733046 -20.733046 -0.0021719111 -0.008768064 0.0065120883 -0.0042597578 -20.733046 0 938900 -20.733046 -20.733046 -0.010420633 -0.015804748 -0.0050458679 -0.010411283 -20.733046 0 939000 -20.733046 -20.733046 -0.00048310666 0.00020407678 -0.0012671664 -0.00038623031 -20.733046 0 939100 -20.733046 -20.733046 -0.00035603034 0.00030995171 -0.00094961669 -0.00042842604 -20.733046 0 939145 -20.733046 -20.733046 0.00012228274 -1.6645179e-05 3.1753138e-05 0.00035174025 -20.733046 0 Loop time of 0.696658 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 = -20.732654337 -20.7330460152 -20.7330460152 Force two-norm initial, final = 0.126632 9.265e-07 Force max component initial, final = 0.105406 4.47401e-07 Final line search alpha, max atom move = 1 4.47401e-07 Iterations, force evaluations = 511 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58759 | 0.58759 | 0.58759 | 0.0 | 84.34 Neigh | 0.016189 | 0.016189 | 0.016189 | 0.0 | 2.32 Comm | 0.025104 | 0.025104 | 0.025104 | 0.0 | 3.60 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.07 Other | | 0.0672 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54324 ave 54324 max 54324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54324 Ave neighs/atom = 468.31 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 : 939145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939145 -20.725668 -20.725668 29.79499 -23.875577 33.669994 79.590553 -20.725668 0 939200 -20.726006 -20.726006 1.1073115 7.8905242 0.73273642 -5.3013262 -20.726006 0 939300 -20.726023 -20.726023 -0.51883237 0.21227886 -2.1197233 0.35094736 -20.726023 0 939400 -20.726026 -20.726026 0.24159546 0.77305015 0.0016839812 -0.049947747 -20.726026 0 939500 -20.726027 -20.726027 0.02779246 0.019096971 0.026761021 0.03751939 -20.726027 0 939600 -20.726027 -20.726027 -0.0063387171 -0.0023876366 -0.0061117031 -0.010516811 -20.726027 0 939700 -20.726027 -20.726027 -0.00011493062 0.00051219933 0.00044934348 -0.0013063347 -20.726027 0 939800 -20.726027 -20.726027 -9.8765953e-07 -1.5752266e-06 2.3802864e-06 -3.7680384e-06 -20.726027 0 939851 -20.726027 -20.726027 1.5877297e-09 -2.7959899e-08 1.4151375e-08 1.8571714e-08 -20.726027 0 Loop time of 0.916867 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 = -20.7256677697 -20.7260269648 -20.7260269648 Force two-norm initial, final = 0.117723 4.78827e-10 Force max component initial, final = 0.101266 9.40729e-11 Final line search alpha, max atom move = 0.5 4.70364e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78018 | 0.78018 | 0.78018 | 0.0 | 85.09 Neigh | 0.016584 | 0.016584 | 0.016584 | 0.0 | 1.81 Comm | 0.032528 | 0.032528 | 0.032528 | 0.0 | 3.55 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.07 Other | | 0.08677 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54337 ave 54337 max 54337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54337 Ave neighs/atom = 468.422 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 : 939851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939851 -20.719806 -20.719806 25.176234 -18.037212 26.285336 67.280579 -20.719806 0 939900 -20.720058 -20.720058 0.53796378 0.049091595 0.877638 0.68716173 -20.720058 0 940000 -20.720065 -20.720065 -0.33774081 0.05898241 -0.45931085 -0.61289398 -20.720065 0 940100 -20.720065 -20.720065 0.076550809 -0.098301497 0.11563843 0.2123155 -20.720065 0 940200 -20.720065 -20.720065 0.014331208 0.0041862201 -0.030335497 0.069142902 -20.720065 0 940300 -20.720065 -20.720065 -0.00074363566 -0.000203294 0.0025020375 -0.0045296504 -20.720065 0 940400 -20.720065 -20.720065 0.0063496737 0.0080389637 0.002631466 0.0083785912 -20.720065 0 940500 -20.720065 -20.720065 -0.00067684902 -0.001232014 -0.00082541933 2.6886306e-05 -20.720065 0 940600 -20.720065 -20.720065 -3.3990998e-05 3.8482629e-05 -0.00013604225 -4.4133684e-06 -20.720065 0 940661 -20.720065 -20.720065 0.00020130942 0.0002378494 0.00031425127 5.1827588e-05 -20.720065 0 Loop time of 1.04252 on 1 procs for 810 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7198059238 -20.7200650191 -20.7200650191 Force two-norm initial, final = 0.0978994 5.25406e-07 Force max component initial, final = 0.0856233 3.99987e-07 Final line search alpha, max atom move = 1 3.99987e-07 Iterations, force evaluations = 810 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89683 | 0.89683 | 0.89683 | 0.0 | 86.02 Neigh | 0.0072188 | 0.0072188 | 0.0072188 | 0.0 | 0.69 Comm | 0.036751 | 0.036751 | 0.036751 | 0.0 | 3.53 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.07 Other | | 0.1008 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54348 ave 54348 max 54348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54348 Ave neighs/atom = 468.517 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 : 940661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940661 -20.715439 -20.715439 18.692149 -12.632325 18.416975 50.291798 -20.715439 0 940700 -20.715577 -20.715577 -0.38145894 0.72200759 -1.595636 -0.27074847 -20.715577 0 940800 -20.715586 -20.715586 -0.033021007 -0.068727321 -0.036032361 0.0056966608 -20.715586 0 940900 -20.715586 -20.715586 0.022002634 0.039688332 0.037400171 -0.0110806 -20.715586 0 941000 -20.715586 -20.715586 0.010030771 0.0011407094 0.053096681 -0.024145077 -20.715586 0 941100 -20.715586 -20.715586 -0.00042759443 -0.00083182428 0.00020321503 -0.00065417404 -20.715586 0 941200 -20.715586 -20.715586 -2.9417531e-06 -6.3113169e-05 6.4774477e-05 -1.0486567e-05 -20.715586 0 941300 -20.715586 -20.715586 5.9123059e-07 -1.0382709e-06 2.2689974e-06 5.4296522e-07 -20.715586 0 941400 -20.715586 -20.715586 -1.1409026e-09 3.8985053e-09 -9.2239352e-09 1.9027222e-09 -20.715586 0 941461 -20.715586 -20.715586 -1.5912938e-09 2.8860263e-10 -2.8890823e-09 -2.1734018e-09 -20.715586 0 Loop time of 1.05792 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 = -20.715439143 -20.7155861063 -20.7155861063 Force two-norm initial, final = 0.0724306 4.72407e-12 Force max component initial, final = 0.0640157 3.67794e-12 Final line search alpha, max atom move = 1 3.67794e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90546 | 0.90546 | 0.90546 | 0.0 | 85.59 Neigh | 0.010842 | 0.010842 | 0.010842 | 0.0 | 1.02 Comm | 0.037614 | 0.037614 | 0.037614 | 0.0 | 3.56 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.07 Other | | 0.1031 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54357 ave 54357 max 54357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54357 Ave neighs/atom = 468.595 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 : 941461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941461 -20.712769 -20.712769 11.524217 -7.7087741 11.106924 31.174501 -20.712769 0 941500 -20.712823 -20.712823 -0.13172109 0.25501058 -0.81087674 0.16070291 -20.712823 0 941600 -20.712827 -20.712827 0.14417971 -0.089785234 0.011767329 0.51055702 -20.712827 0 941700 -20.712827 -20.712827 0.29030761 0.31355147 0.23435363 0.32301775 -20.712827 0 941800 -20.712827 -20.712827 0.010947276 -0.037616737 0.080560133 -0.010101568 -20.712827 0 941900 -20.712827 -20.712827 0.0028190335 0.0078241676 0.00024350832 0.00038942468 -20.712827 0 941996 -20.712827 -20.712827 0.00032762929 0.00027449767 -0.00040733844 0.0011157286 -20.712827 0 Loop time of 0.692775 on 1 procs for 535 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7127692055 -20.7128269655 -20.7128269655 Force two-norm initial, final = 0.0447514 1.58519e-06 Force max component initial, final = 0.0396877 1.42039e-06 Final line search alpha, max atom move = 1 1.42039e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5932 | 0.5932 | 0.5932 | 0.0 | 85.63 Neigh | 0.007201 | 0.007201 | 0.007201 | 0.0 | 1.04 Comm | 0.024767 | 0.024767 | 0.024767 | 0.0 | 3.58 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.07 Other | | 0.06702 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54321 ave 54321 max 54321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54321 Ave neighs/atom = 468.284 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 : 941996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941996 -20.711874 -20.711874 4.1554242 -2.6416948 4.1456903 10.962277 -20.711874 0 942000 -20.711876 -20.711876 -8.3192778 -15.215503 -13.790303 4.0479726 -20.711876 0 942100 -20.711883 -20.711883 -0.068118193 -0.053999715 -0.049111585 -0.10124328 -20.711883 0 942200 -20.711883 -20.711883 0.0040075485 0.0060813187 0.085968744 -0.080027417 -20.711883 0 942300 -20.711883 -20.711883 0.0084900441 0.0020120461 0.0062253681 0.017232718 -20.711883 0 942400 -20.711883 -20.711883 -0.0011379791 -0.0004959179 -0.0011605231 -0.0017574961 -20.711883 0 942500 -20.711883 -20.711883 0.0029435431 0.0028297574 0.0037942845 0.0022065873 -20.711883 0 942600 -20.711883 -20.711883 -0.00011433182 -0.00027393925 -0.0002401568 0.00017110059 -20.711883 0 942700 -20.711883 -20.711883 -5.306187e-06 -0.0003884461 0.00045823273 -8.5705196e-05 -20.711883 0 942702 -20.711883 -20.711883 -7.0019422e-08 6.3180595e-06 -7.6695862e-06 1.1414684e-06 -20.711883 0 Loop time of 0.916181 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 = -20.7118740493 -20.7118829893 -20.7118829893 Force two-norm initial, final = 0.0159304 1.10668e-07 Force max component initial, final = 0.0139572 2.25975e-08 Final line search alpha, max atom move = 0.5 1.12987e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78933 | 0.78933 | 0.78933 | 0.0 | 86.15 Neigh | 0.0035698 | 0.0035698 | 0.0035698 | 0.0 | 0.39 Comm | 0.032576 | 0.032576 | 0.032576 | 0.0 | 3.56 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.07 Other | | 0.08987 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54297 ave 54297 max 54297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54297 Ave neighs/atom = 468.078 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942702 -20.712775 -20.712775 -3.7159281 2.020403 -3.3594854 -9.8087019 -20.712775 0 942800 -20.712782 -20.712782 -0.28738798 -0.18669199 0.27039282 -0.94586477 -20.712782 0 942900 -20.712782 -20.712782 0.05009907 0.11611718 0.31657895 -0.28239892 -20.712782 0 943000 -20.712783 -20.712783 0.12356052 0.12736958 0.061821019 0.18149096 -20.712783 0 943100 -20.712783 -20.712783 0.019566491 0.017835333 0.036461063 0.0044030782 -20.712783 0 943200 -20.712783 -20.712783 -0.00014464626 -8.320231e-05 -0.00018791798 -0.00016281848 -20.712783 0 943300 -20.712783 -20.712783 1.3299517e-05 6.2059889e-07 2.5208473e-05 1.4069478e-05 -20.712783 0 943400 -20.712783 -20.712783 -4.0750847e-08 4.3058975e-08 -1.353266e-07 -2.9984913e-08 -20.712783 0 943422 -20.712783 -20.712783 -4.3107115e-08 -2.1051065e-08 -5.1840928e-08 -5.6429352e-08 -20.712783 0 Loop time of 0.962758 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 = energy tolerance Energy initial, next-to-last, final = -20.712775209 -20.7127825886 -20.7127825886 Force two-norm initial, final = 0.0140234 1.02158e-10 Force max component initial, final = 0.0124889 7.18489e-11 Final line search alpha, max atom move = 1 7.18489e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8296 | 0.8296 | 0.8296 | 0.0 | 86.17 Neigh | 0.0017674 | 0.0017674 | 0.0017674 | 0.0 | 0.18 Comm | 0.034196 | 0.034196 | 0.034196 | 0.0 | 3.55 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.07 Other | | 0.09634 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54287 ave 54287 max 54287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54287 Ave neighs/atom = 467.991 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 : 943422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943422 -20.715444 -20.715444 -10.553666 7.3928626 -10.155571 -28.898289 -20.715444 0 943500 -20.715496 -20.715496 -0.084547556 0.11526906 -0.29950473 -0.069406994 -20.715496 0 943600 -20.715496 -20.715496 -0.10708696 0.24085213 -0.25626807 -0.30584495 -20.715496 0 943700 -20.715496 -20.715496 -0.11714235 -0.26770067 -0.16161853 0.077892162 -20.715496 0 943800 -20.715496 -20.715496 -0.0033854492 -0.012969805 0.028649826 -0.025836369 -20.715496 0 943900 -20.715496 -20.715496 -0.0017289803 0.00034603418 -0.0024735216 -0.0030594535 -20.715496 0 944000 -20.715496 -20.715496 -8.6660257e-06 -5.6442569e-06 -7.2266493e-06 -1.3127171e-05 -20.715496 0 944100 -20.715496 -20.715496 -2.8184245e-07 -2.8383034e-07 5.8712454e-07 -1.1488215e-06 -20.715496 0 944128 -20.715496 -20.715496 -2.9625154e-10 1.4712092e-10 1.9373739e-09 -2.9732495e-09 -20.715496 0 Loop time of 1.0742 on 1 procs for 706 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7154438235 -20.7154961414 -20.7154961414 Force two-norm initial, final = 0.0414901 1.15053e-10 Force max component initial, final = 0.0367935 2.48861e-11 Final line search alpha, max atom move = 0.5 1.24431e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92963 | 0.92963 | 0.92963 | 0.0 | 86.54 Neigh | 0.011006 | 0.011006 | 0.011006 | 0.0 | 1.02 Comm | 0.035371 | 0.035371 | 0.035371 | 0.0 | 3.29 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.07 Other | | 0.09733 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54275 ave 54275 max 54275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54275 Ave neighs/atom = 467.888 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 : 944128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944128 -20.719803 -20.719803 -17.200106 12.125005 -16.900282 -46.825041 -20.719803 0 944200 -20.719936 -20.719936 -0.19569471 -2.0574054 1.6357277 -0.16540643 -20.719936 0 944300 -20.719938 -20.719938 -0.22423282 -0.46225788 -0.23379535 0.023354765 -20.719938 0 944400 -20.719938 -20.719938 0.19239561 -0.28369141 0.095671156 0.76520708 -20.719938 0 944500 -20.719938 -20.719938 0.0012465657 -0.0072039359 0.060806023 -0.04986239 -20.719938 0 944600 -20.719939 -20.719939 -0.026146982 -0.023311956 0.0090428211 -0.06417181 -20.719939 0 944700 -20.719939 -20.719939 -4.8583044e-05 -0.00032109187 -2.9580123e-05 0.00020492286 -20.719939 0 944800 -20.719939 -20.719939 8.3824774e-06 6.6501761e-06 9.5921753e-06 8.9050809e-06 -20.719939 0 944834 -20.719939 -20.719939 -7.3777368e-09 -1.5650219e-07 -2.2527508e-07 3.5964406e-07 -20.719939 0 Loop time of 1.38277 on 1 procs for 706 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7198029072 -20.7199385035 -20.7199385035 Force two-norm initial, final = 0.0673966 1.18151e-09 Force max component initial, final = 0.0596125 4.5787e-10 Final line search alpha, max atom move = 0.5 2.28935e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1129 | 1.1129 | 1.1129 | 0.0 | 80.48 Neigh | 0.038426 | 0.038426 | 0.038426 | 0.0 | 2.78 Comm | 0.06161 | 0.06161 | 0.06161 | 0.0 | 4.46 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.05 Other | | 0.169 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54279 ave 54279 max 54279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54279 Ave neighs/atom = 467.922 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 : 944834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944834 -20.725644 -20.725644 -22.854226 16.63775 -23.481895 -61.718533 -20.725644 0 944900 -20.72587 -20.72587 0.17363287 1.9267939 1.0543315 -2.4602268 -20.72587 0 945000 -20.725882 -20.725882 1.8681916 2.8362344 0.88451624 1.8838242 -20.725882 0 945100 -20.725883 -20.725883 -0.32855321 -0.43934471 -0.3762525 -0.17006244 -20.725883 0 945200 -20.725883 -20.725883 0.0020532386 0.026586627 -0.0029224281 -0.017504483 -20.725883 0 945300 -20.725883 -20.725883 0.00097671822 0.00071899013 0.0017500717 0.00046109285 -20.725883 0 945400 -20.725883 -20.725883 9.6539959e-05 8.5796141e-05 0.00013245716 7.136657e-05 -20.725883 0 945402 -20.725883 -20.725883 0.0001405779 0.00039066917 -0.0010522901 0.0010833546 -20.725883 0 Loop time of 0.935748 on 1 procs for 568 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7256436723 -20.7258829237 -20.7258829237 Force two-norm initial, final = 0.0895326 1.99487e-06 Force max component initial, final = 0.0785615 1.37905e-06 Final line search alpha, max atom move = 1 1.37905e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75412 | 0.75412 | 0.75412 | 0.0 | 80.59 Neigh | 0.047935 | 0.047935 | 0.047935 | 0.0 | 5.12 Comm | 0.028695 | 0.028695 | 0.028695 | 0.0 | 3.07 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.06 Other | | 0.1043 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54262 ave 54262 max 54262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54262 Ave neighs/atom = 467.776 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 : 945402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945402 -20.732586 -20.732586 -26.860481 21.556101 -29.723914 -72.41363 -20.732586 0 945500 -20.732919 -20.732919 0.48899549 0.17384266 -0.01753813 1.310682 -20.732919 0 945600 -20.73292 -20.73292 0.36281763 0.32279165 0.41078083 0.35488042 -20.73292 0 945700 -20.73292 -20.73292 -0.04333672 0.20365004 -0.23299662 -0.10066358 -20.73292 0 945800 -20.73292 -20.73292 0.024274092 -0.027513061 0.025573193 0.074762144 -20.73292 0 945900 -20.73292 -20.73292 0.0089167002 0.019660532 0.011362771 -0.0042732023 -20.73292 0 946000 -20.73292 -20.73292 0.00070370921 0.00011765199 0.00081315089 0.0011803248 -20.73292 0 946100 -20.73292 -20.73292 0.00011468475 0.00027046679 4.2650501e-05 3.0936959e-05 -20.73292 0 946108 -20.73292 -20.73292 -2.9594111e-06 -4.9863727e-06 2.0720868e-06 -5.9639474e-06 -20.73292 0 Loop time of 1.35749 on 1 procs for 706 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7325864379 -20.7329204113 -20.7329204113 Force two-norm initial, final = 0.106616 5.4386e-07 Force max component initial, final = 0.0921571 1.07865e-07 Final line search alpha, max atom move = 0.5 5.39325e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1327 | 1.1327 | 1.1327 | 0.0 | 83.44 Neigh | 0.047228 | 0.047228 | 0.047228 | 0.0 | 3.48 Comm | 0.061797 | 0.061797 | 0.061797 | 0.0 | 4.55 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.06 Other | | 0.1148 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54291 ave 54291 max 54291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54291 Ave neighs/atom = 468.026 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 : 946108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946108 -20.739946 -20.739946 -27.703939 27.051619 -35.539889 -74.623547 -20.739946 0 946200 -20.740311 -20.740311 0.13574021 0.12109459 0.12187155 0.1642545 -20.740311 0 946300 -20.740312 -20.740312 0.0071495263 -0.028646402 -0.055232757 0.10532774 -20.740312 0 946400 -20.740312 -20.740312 -0.0059770264 -0.0069177127 0.052191172 -0.063204538 -20.740312 0 946500 -20.740312 -20.740312 -0.14616513 -0.13428298 -0.13734409 -0.16686832 -20.740312 0 946600 -20.740312 -20.740312 -0.057185277 -0.052812324 -0.053241552 -0.065501955 -20.740312 0 946700 -20.740312 -20.740312 -0.00097080744 -0.00082896166 -0.0008427186 -0.0012407421 -20.740312 0 946800 -20.740312 -20.740312 -0.00014732871 -4.5069326e-05 -5.8674193e-05 -0.0003382426 -20.740312 0 946818 -20.740312 -20.740312 9.5559796e-07 1.8159507e-06 -8.3265007e-07 1.8834933e-06 -20.740312 0 Loop time of 1.46494 on 1 procs for 710 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7399460765 -20.7403117007 -20.7403117007 Force two-norm initial, final = 0.114017 1.47302e-07 Force max component initial, final = 0.0949477 3.38301e-08 Final line search alpha, max atom move = 0.5 1.6915e-08 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1908 | 1.1908 | 1.1908 | 0.0 | 81.29 Neigh | 0.038156 | 0.038156 | 0.038156 | 0.0 | 2.60 Comm | 0.066368 | 0.066368 | 0.066368 | 0.0 | 4.53 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.05 Other | | 0.1687 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54341 ave 54341 max 54341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54341 Ave neighs/atom = 468.457 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 : 946818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946818 -20.746579 -20.746579 -24.732215 32.696417 -40.197383 -66.695679 -20.746579 0 946900 -20.74687 -20.74687 0.2627152 2.0810982 0.72836116 -2.0213137 -20.74687 0 947000 -20.746874 -20.746874 -0.0078333855 -0.018755295 -0.0033474242 -0.0013974368 -20.746874 0 947088 -20.746874 -20.746874 -0.00035358749 -0.00034018937 -0.00079899759 7.8424472e-05 -20.746874 0 Loop time of 0.406516 on 1 procs for 270 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 = -20.7465789945 -20.7468741055 -20.7468741055 Force two-norm initial, final = 0.11021 2.13451e-06 Force max component initial, final = 0.0848407 1.01633e-06 Final line search alpha, max atom move = 1 1.01633e-06 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33319 | 0.33319 | 0.33319 | 0.0 | 81.96 Neigh | 0.017883 | 0.017883 | 0.017883 | 0.0 | 4.40 Comm | 0.014533 | 0.014533 | 0.014533 | 0.0 | 3.58 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.07 Other | | 0.04058 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54349 ave 54349 max 54349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54349 Ave neighs/atom = 468.526 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 : 947088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947088 -20.750817 -20.750817 -15.225451 38.471453 -42.688195 -41.459612 -20.750817 0 947100 -20.750923 -20.750923 -2.4024124 -4.3710339 -1.3974888 -1.4387143 -20.750923 0 947200 -20.750946 -20.750946 -0.60198117 0.00052804714 -1.3254535 -0.48101803 -20.750946 0 947300 -20.750946 -20.750946 -0.19729221 -0.23914508 -0.2822318 -0.070499752 -20.750946 0 947400 -20.750946 -20.750946 -0.040669272 -0.12156425 0.012468684 -0.01291225 -20.750946 0 947500 -20.750946 -20.750946 -0.00066134749 0.00027598637 -0.0011600576 -0.0010999713 -20.750946 0 947552 -20.750946 -20.750946 -1.3010773e-05 -1.9234931e-05 2.5511531e-05 -4.5308918e-05 -20.750946 0 Loop time of 0.920456 on 1 procs for 464 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7508165053 -20.7509460623 -20.7509460623 Force two-norm initial, final = 0.0915095 1.08953e-07 Force max component initial, final = 0.0542908 5.76262e-08 Final line search alpha, max atom move = 0.5 2.88131e-08 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7869 | 0.7869 | 0.7869 | 0.0 | 85.49 Neigh | 0.011594 | 0.011594 | 0.011594 | 0.0 | 1.26 Comm | 0.024148 | 0.024148 | 0.024148 | 0.0 | 2.62 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.05 Other | | 0.09722 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54361 ave 54361 max 54361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54361 Ave neighs/atom = 468.629 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 : 947552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947552 -20.750688 -20.750688 1.1953221 43.153614 -41.833741 2.2660937 -20.750688 0 947600 -20.750714 -20.750714 0.0091835662 -0.12990968 0.13972719 0.017733188 -20.750714 0 947700 -20.750715 -20.750715 0.1416753 -0.42220796 0.30941293 0.53782093 -20.750715 0 947800 -20.750716 -20.750716 0.011475741 0.070025995 -0.040921844 0.0053230721 -20.750716 0 947900 -20.750716 -20.750716 0.0021548532 0.010900522 0.0060251554 -0.010461118 -20.750716 0 947949 -20.750716 -20.750716 -3.0947676e-05 -6.3256121e-05 2.5176273e-05 -5.4763181e-05 -20.750716 0 Loop time of 0.858865 on 1 procs for 397 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7506875685 -20.7507155289 -20.7507155289 Force two-norm initial, final = 0.0766958 8.05635e-07 Force max component initial, final = 0.0548761 2.29859e-07 Final line search alpha, max atom move = 0.5 1.14929e-07 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70845 | 0.70845 | 0.70845 | 0.0 | 82.49 Neigh | 0.0017552 | 0.0017552 | 0.0017552 | 0.0 | 0.20 Comm | 0.040291 | 0.040291 | 0.040291 | 0.0 | 4.69 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.05 Other | | 0.1079 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54361 ave 54361 max 54361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54361 Ave neighs/atom = 468.629 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947949 -20.744723 -20.744723 23.191299 44.527647 -37.233939 62.280189 -20.744723 0 948000 -20.744975 -20.744975 -0.29996478 -5.7042124 4.8184784 -0.014160342 -20.744975 0 948100 -20.744982 -20.744982 0.51192654 0.92201778 0.1251883 0.48857355 -20.744982 0 948200 -20.744983 -20.744983 -0.048352158 -0.095887693 0.11934791 -0.1685167 -20.744983 0 948300 -20.744983 -20.744983 0.034207822 0.053141282 0.013291595 0.036190591 -20.744983 0 948400 -20.744983 -20.744983 -0.0036483527 0.0061951644 0.00993701 -0.027077233 -20.744983 0 948500 -20.744983 -20.744983 -0.013042817 -0.011795216 -0.015858162 -0.011475072 -20.744983 0 948600 -20.744983 -20.744983 -0.00094818072 -0.0019672488 -0.0071334383 0.0062561449 -20.744983 0 948655 -20.744983 -20.744983 -2.4110924e-05 0.00023521965 -0.00025367184 -5.388058e-05 -20.744983 0 Loop time of 1.20307 on 1 procs for 706 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.744722892 -20.7449826385 -20.7449826385 Force two-norm initial, final = 0.110964 1.86439e-06 Force max component initial, final = 0.079199 3.54497e-07 Final line search alpha, max atom move = 0.5 1.77248e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0356 | 1.0356 | 1.0356 | 0.0 | 86.08 Neigh | 0.013215 | 0.013215 | 0.013215 | 0.0 | 1.10 Comm | 0.048771 | 0.048771 | 0.048771 | 0.0 | 4.05 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.07 Other | | 0.1045 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54540 ave 54540 max 54540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54540 Ave neighs/atom = 470.172 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 : 948655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948655 -20.732969 -20.732969 46.35267 41.272427 -29.386701 127.17229 -20.732969 0 948700 -20.733857 -20.733857 -0.93664144 -1.5924912 -2.0009248 0.78349166 -20.733857 0 948800 -20.733892 -20.733892 0.091987939 -0.22310591 0.029492555 0.46957717 -20.733892 0 948900 -20.733893 -20.733893 -0.015341586 0.004960583 -0.00024592549 -0.050739416 -20.733893 0 949000 -20.733893 -20.733893 0.00072180676 0.00099159576 0.0013940311 -0.00022020656 -20.733893 0 949100 -20.733893 -20.733893 -0.00010997405 3.5085862e-05 -0.00032476616 -4.0241836e-05 -20.733893 0 949200 -20.733893 -20.733893 -3.3644244e-05 -6.4874619e-05 -7.1770915e-05 3.5712802e-05 -20.733893 0 949229 -20.733893 -20.733893 9.5509158e-05 0.00010765448 4.6572161e-05 0.00013230084 -20.733893 0 Loop time of 1.2789 on 1 procs for 574 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7329692349 -20.7338925882 -20.7338925882 Force two-norm initial, final = 0.180563 2.657e-07 Force max component initial, final = 0.161748 1.68254e-07 Final line search alpha, max atom move = 1 1.68254e-07 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0246 | 1.0246 | 1.0246 | 0.0 | 80.12 Neigh | 0.073721 | 0.073721 | 0.073721 | 0.0 | 5.76 Comm | 0.050535 | 0.050535 | 0.050535 | 0.0 | 3.95 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.06 Other | | 0.1292 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7788 ave 7788 max 7788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54504 ave 54504 max 54504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54504 Ave neighs/atom = 469.862 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 : 949229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949229 -20.717161 -20.717161 65.444601 33.667855 -20.660489 183.32644 -20.717161 0 949300 -20.718872 -20.718872 -2.374603 -4.1924559 -2.4580384 -0.47331481 -20.718872 0 949400 -20.718906 -20.718906 -0.42136563 0.44892621 -1.3939715 -0.31905164 -20.718906 0 949500 -20.718907 -20.718907 -0.64683759 -0.69871863 -2.4376362 1.1958421 -20.718907 0 949600 -20.718908 -20.718908 0.2556305 0.43196811 0.14678322 0.18814018 -20.718908 0 949700 -20.718909 -20.718909 -0.079700304 -0.036824225 -0.11787386 -0.084402827 -20.718909 0 949800 -20.718909 -20.718909 -0.0091243116 -0.0247585 0.0069068936 -0.0095213283 -20.718909 0 949900 -20.718909 -20.718909 0.0021472659 -0.00057270357 -0.0063301476 0.013344649 -20.718909 0 949955 -20.718909 -20.718909 -0.005695008 -0.0075503752 -0.0049223116 -0.0046123371 -20.718909 0 Loop time of 1.74543 on 1 procs for 726 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7171607447 -20.7189088563 -20.7189088563 Force two-norm initial, final = 0.24785 1.41728e-05 Force max component initial, final = 0.233249 9.61149e-06 Final line search alpha, max atom move = 1 9.61149e-06 Iterations, force evaluations = 726 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.42 | 1.42 | 1.42 | 0.0 | 81.36 Neigh | 0.037359 | 0.037359 | 0.037359 | 0.0 | 2.14 Comm | 0.079128 | 0.079128 | 0.079128 | 0.0 | 4.53 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.05 Other | | 0.2078 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54488 ave 54488 max 54488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54488 Ave neighs/atom = 469.724 Neighbor list builds = 35 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949955 -20.699684 -20.699684 75.036222 22.997385 -13.158191 215.26947 -20.699684 0 950000 -20.701932 -20.701932 -10.043811 -13.786043 -8.2348456 -8.110545 -20.701932 0 950100 -20.701999 -20.701999 -1.0139883 -0.69894958 -0.82933035 -1.513685 -20.701999 0 950200 -20.702 -20.702 -0.30707763 -0.34796216 -0.2099934 -0.36327732 -20.702 0 950300 -20.702 -20.702 0.1924643 0.18358446 0.34223726 0.051571167 -20.702 0 950400 -20.702001 -20.702001 0.078210057 0.10304407 0.056026997 0.075559099 -20.702001 0 950500 -20.702001 -20.702001 0.0020818089 0.0015105187 0.00047752348 0.0042573844 -20.702001 0 950600 -20.702001 -20.702001 0.0040024849 0.024371557 -0.011493895 -0.00087020716 -20.702001 0 950700 -20.702001 -20.702001 0.00098716787 0.00029316401 0.00056277098 0.0021055686 -20.702001 0 950800 -20.702001 -20.702001 3.3497073e-05 -0.00074234783 0.0025223013 -0.0016794623 -20.702001 0 950900 -20.702001 -20.702001 -7.737864e-05 -6.6526086e-05 -8.6819025e-05 -7.8790809e-05 -20.702001 0 951000 -20.702001 -20.702001 1.8129685e-06 2.6772885e-06 1.7557929e-07 2.5860377e-06 -20.702001 0 951012 -20.702001 -20.702001 -1.2789853e-08 -2.9440312e-08 1.906136e-08 -2.7990607e-08 -20.702001 0 Loop time of 2.69434 on 1 procs for 1057 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6996843316 -20.7020005512 -20.7020005512 Force two-norm initial, final = 0.286901 2.43808e-09 Force max component initial, final = 0.274024 5.18139e-10 Final line search alpha, max atom move = 0.5 2.5907e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2869 | 2.2869 | 2.2869 | 0.0 | 84.88 Neigh | 0.027676 | 0.027676 | 0.027676 | 0.0 | 1.03 Comm | 0.09648 | 0.09648 | 0.09648 | 0.0 | 3.58 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.01 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.04 Other | | 0.2818 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54485 ave 54485 max 54485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54485 Ave neighs/atom = 469.698 Neighbor list builds = 23 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 : 951012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951012 -20.682392 -20.682392 76.969098 12.512269 -7.6332239 226.02825 -20.682392 0 951100 -20.684841 -20.684841 -2.1118243 3.3318598 -16.307581 6.6402482 -20.684841 0 951200 -20.684865 -20.684865 -0.18847465 -0.030282163 -0.38106061 -0.15408117 -20.684865 0 951300 -20.684866 -20.684866 0.070400628 -0.087600634 0.12838507 0.17041745 -20.684866 0 951400 -20.684866 -20.684866 0.0081588922 -0.032650577 0.013802165 0.043325089 -20.684866 0 951500 -20.684866 -20.684866 0.039819355 0.11044914 0.10672771 -0.09771878 -20.684866 0 951600 -20.684866 -20.684866 4.2732474e-05 -0.0041936746 -0.0056045264 0.0099263985 -20.684866 0 951700 -20.684866 -20.684866 -0.00022243495 0.00021003022 0.00014217005 -0.0010195051 -20.684866 0 951800 -20.684866 -20.684866 0.0004121717 0.00031904456 0.00049449125 0.00042297928 -20.684866 0 951851 -20.684866 -20.684866 -0.0002906183 -0.00029930836 -0.00027766677 -0.00029487976 -20.684866 0 Loop time of 2.63067 on 1 procs for 839 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6823915941 -20.6848662052 -20.6848662052 Force two-norm initial, final = 0.299588 6.61684e-07 Force max component initial, final = 0.287887 3.81505e-07 Final line search alpha, max atom move = 1 3.81505e-07 Iterations, force evaluations = 839 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1371 | 2.1371 | 2.1371 | 0.0 | 81.24 Neigh | 0.093019 | 0.093019 | 0.093019 | 0.0 | 3.54 Comm | 0.068107 | 0.068107 | 0.068107 | 0.0 | 2.59 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.04 Other | | 0.3313 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54469 ave 54469 max 54469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54469 Ave neighs/atom = 469.56 Neighbor list builds = 53 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951851 -20.666315 -20.666315 74.061879 4.7014859 -3.8341027 221.31825 -20.666315 0 951900 -20.66852 -20.66852 -2.047989 10.084363 -7.7628697 -8.4654597 -20.66852 0 952000 -20.668633 -20.668633 0.90108438 4.0201482 4.546979 -5.8638741 -20.668633 0 952100 -20.668636 -20.668636 0.064371223 0.07203694 0.23246582 -0.11138909 -20.668636 0 952200 -20.668636 -20.668636 0.035344106 0.060854021 0.040709715 0.0044685813 -20.668636 0 952300 -20.668636 -20.668636 -0.00014509085 -0.0018723181 -0.0046740851 0.0061111307 -20.668636 0 952400 -20.668636 -20.668636 8.2783869e-05 -0.00071329458 -0.00087025453 0.0018319007 -20.668636 0 952500 -20.668636 -20.668636 0.00092259053 -0.0078753081 0.0064564754 0.0041866043 -20.668636 0 952600 -20.668636 -20.668636 -0.00022280859 -0.0003641532 0.00015061955 -0.00045489211 -20.668636 0 952700 -20.668636 -20.668636 -7.3934591e-06 3.9020923e-05 -3.2351961e-05 -2.8849339e-05 -20.668636 0 952762 -20.668636 -20.668636 -3.8476901e-05 -9.6612931e-05 -7.3869901e-05 5.505213e-05 -20.668636 0 Loop time of 2.24602 on 1 procs for 911 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6663150374 -20.6686359365 -20.6686359365 Force two-norm initial, final = 0.292661 1.73129e-07 Force max component initial, final = 0.282063 1.23221e-07 Final line search alpha, max atom move = 1 1.23221e-07 Iterations, force evaluations = 911 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8554 | 1.8554 | 1.8554 | 0.0 | 82.61 Neigh | 0.073228 | 0.073228 | 0.073228 | 0.0 | 3.26 Comm | 0.06815 | 0.06815 | 0.06815 | 0.0 | 3.03 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.05 Other | | 0.248 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54415 ave 54415 max 54415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54415 Ave neighs/atom = 469.095 Neighbor list builds = 65 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 : 952762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952762 -20.65194 -20.65194 67.186135 -1.9116185 -1.5952939 205.06532 -20.65194 0 952800 -20.653798 -20.653798 0.57831273 1.5077555 1.9706849 -1.7435022 -20.653798 0 952900 -20.653922 -20.653922 -0.52476745 -1.2530319 -0.12042127 -0.20084916 -20.653922 0 953000 -20.653923 -20.653923 -0.27812062 -0.63541 0.38475116 -0.58370303 -20.653923 0 953100 -20.653923 -20.653923 -0.10484062 0.24715636 -0.32896479 -0.23271343 -20.653923 0 953200 -20.653923 -20.653923 -0.0052569884 0.024332156 0.028231545 -0.068334667 -20.653923 0 953300 -20.653923 -20.653923 -0.0012509231 0.0033353661 -0.012649721 0.0055615855 -20.653923 0 953389 -20.653923 -20.653923 0.001449839 0.00064745939 0.0018810949 0.0018209628 -20.653923 0 Loop time of 1.27342 on 1 procs for 627 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6519399551 -20.6539226966 -20.6539226966 Force two-norm initial, final = 0.27099 4.24344e-06 Force max component initial, final = 0.261513 2.40016e-06 Final line search alpha, max atom move = 1 2.40016e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9733 | 0.9733 | 0.9733 | 0.0 | 76.43 Neigh | 0.10282 | 0.10282 | 0.10282 | 0.0 | 8.07 Comm | 0.062011 | 0.062011 | 0.062011 | 0.0 | 4.87 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.05 Other | | 0.1345 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54400 ave 54400 max 54400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54400 Ave neighs/atom = 468.966 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953389 -20.639408 -20.639408 59.602086 -5.0470772 -0.36935958 184.2227 -20.639408 0 953400 -20.640694 -20.640694 -5.0968759 -1.6188718 -8.0972168 -5.574539 -20.640694 0 953500 -20.640998 -20.640998 0.12870119 -1.7416941 -0.36521668 2.4930144 -20.640998 0 953600 -20.641 -20.641 -0.055971578 -0.18798744 -0.13441111 0.15448381 -20.641 0 953700 -20.641 -20.641 -0.10295052 0.15801731 -0.36107465 -0.10579421 -20.641 0 953800 -20.641 -20.641 0.055318124 -0.012431069 0.099721004 0.078664437 -20.641 0 953900 -20.641 -20.641 -0.013400666 -0.032164996 -0.0010697494 -0.0069672529 -20.641 0 954000 -20.641 -20.641 -0.0084947893 0.00018779829 -0.012313291 -0.013358875 -20.641 0 954100 -20.641 -20.641 -0.0015161574 -0.001610259 -0.001538646 -0.001399567 -20.641 0 954200 -20.641 -20.641 -0.00057418381 -0.00095756911 0.00011222655 -0.00087720886 -20.641 0 954300 -20.641 -20.641 -0.00018502919 -1.094994e-05 -4.3548731e-05 -0.00050058889 -20.641 0 954400 -20.641 -20.641 -5.9278736e-06 1.7016084e-05 -1.7102748e-05 -1.7696957e-05 -20.641 0 954414 -20.641 -20.641 -5.6978635e-06 2.7174729e-06 -6.0110912e-06 -1.3799972e-05 -20.641 0 Loop time of 1.86813 on 1 procs for 1025 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.639408327 -20.6409999979 -20.6409999979 Force two-norm initial, final = 0.243368 1.96731e-08 Force max component initial, final = 0.235072 1.76088e-08 Final line search alpha, max atom move = 1 1.76088e-08 Iterations, force evaluations = 1025 2047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5596 | 1.5596 | 1.5596 | 0.0 | 83.49 Neigh | 0.055847 | 0.055847 | 0.055847 | 0.0 | 2.99 Comm | 0.06751 | 0.06751 | 0.06751 | 0.0 | 3.61 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.06 Other | | 0.1838 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54331 ave 54331 max 54331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54331 Ave neighs/atom = 468.371 Neighbor list builds = 49 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 : 954414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954414 -20.642532 -20.642532 -6.5749192 -1.6858729 2.0568202 -20.095705 -20.642532 0 954500 -20.642553 -20.642553 -1.2159275 -0.30300684 -1.2616796 -2.0830961 -20.642553 0 954600 -20.642554 -20.642554 0.11737982 0.14883291 0.53013042 -0.32682388 -20.642554 0 954700 -20.642554 -20.642554 0.043905715 0.082829086 0.12620352 -0.077315462 -20.642554 0 954800 -20.642554 -20.642554 0.0017985358 -0.0016466914 0.00028374007 0.0067585589 -20.642554 0 954900 -20.642554 -20.642554 7.7554378e-06 9.2582951e-06 3.5227929e-06 1.0485226e-05 -20.642554 0 954923 -20.642554 -20.642554 3.7169189e-07 -5.0768275e-07 1.772914e-06 -1.5015563e-07 -20.642554 0 Loop time of 0.993392 on 1 procs for 509 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6425319866 -20.6425539749 -20.6425539749 Force two-norm initial, final = 0.0267422 4.61023e-09 Force max component initial, final = 0.0256566 2.26335e-09 Final line search alpha, max atom move = 0.5 1.13167e-09 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86429 | 0.86429 | 0.86429 | 0.0 | 87.00 Neigh | 0.0089619 | 0.0089619 | 0.0089619 | 0.0 | 0.90 Comm | 0.026507 | 0.026507 | 0.026507 | 0.0 | 2.67 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.05 Other | | 0.09299 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54307 ave 54307 max 54307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54307 Ave neighs/atom = 468.164 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 : 954923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954923 -20.630255 -20.630255 51.247656 -7.2502282 0.6568444 160.33635 -20.630255 0 955000 -20.631446 -20.631446 1.7175145 3.7300378 0.34343281 1.079073 -20.631446 0 955100 -20.631465 -20.631465 -0.61055293 -0.26068074 -0.55147326 -1.0195048 -20.631465 0 955200 -20.631466 -20.631466 -0.062645221 -0.054812489 -0.08757772 -0.045545453 -20.631466 0 955300 -20.631466 -20.631466 0.00024652911 0.0027854502 -0.0025121576 0.00046629466 -20.631466 0 955400 -20.631466 -20.631466 7.9042677e-06 -1.7112261e-05 1.9504421e-05 2.1320642e-05 -20.631466 0 955410 -20.631466 -20.631466 1.6659039e-05 2.6816894e-05 1.5766441e-05 7.3937825e-06 -20.631466 0 Loop time of 0.795312 on 1 procs for 487 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6302552834 -20.6314655041 -20.6314655041 Force two-norm initial, final = 0.211839 4.87304e-08 Force max component initial, final = 0.204691 3.42541e-08 Final line search alpha, max atom move = 1 3.42541e-08 Iterations, force evaluations = 487 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63801 | 0.63801 | 0.63801 | 0.0 | 80.22 Neigh | 0.051889 | 0.051889 | 0.051889 | 0.0 | 6.52 Comm | 0.027248 | 0.027248 | 0.027248 | 0.0 | 3.43 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.06 Other | | 0.07756 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54302 ave 54302 max 54302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54302 Ave neighs/atom = 468.121 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955410 -20.621299 -20.621299 42.36097 -8.5172934 0.68041815 134.91979 -20.621299 0 955500 -20.622162 -20.622162 -9.9489768 -15.503627 -1.2219189 -13.121384 -20.622162 0 955600 -20.62217 -20.62217 -0.30361795 -0.12183742 -0.67936564 -0.10965079 -20.62217 0 955700 -20.62217 -20.62217 -0.1175158 -0.35066453 0.36410228 -0.36598515 -20.62217 0 955800 -20.62217 -20.62217 0.012469356 0.0047489047 0.009289956 0.023369208 -20.62217 0 955900 -20.62217 -20.62217 0.0026182324 0.0067957543 -0.0032878668 0.0043468096 -20.62217 0 956000 -20.62217 -20.62217 0.00027473302 0.00028259723 0.00036326151 0.00017834033 -20.62217 0 956100 -20.62217 -20.62217 6.7441524e-07 7.3409743e-07 7.6375968e-07 5.2538861e-07 -20.62217 0 956116 -20.62217 -20.62217 2.2172571e-09 1.0729363e-08 -3.9271903e-09 -1.5040104e-10 -20.62217 0 Loop time of 1.62061 on 1 procs for 706 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6212992561 -20.6221702003 -20.6221702003 Force two-norm initial, final = 0.178433 4.45472e-10 Force max component initial, final = 0.172327 1.14919e-10 Final line search alpha, max atom move = 0.5 5.74597e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3058 | 1.3058 | 1.3058 | 0.0 | 80.58 Neigh | 0.060924 | 0.060924 | 0.060924 | 0.0 | 3.76 Comm | 0.057984 | 0.057984 | 0.057984 | 0.0 | 3.58 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.05 Other | | 0.1948 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54274 ave 54274 max 54274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54274 Ave neighs/atom = 467.879 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 : 956116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956116 -20.613999 -20.613999 34.311283 -8.3583493 0.75886516 110.53333 -20.613999 0 956200 -20.614585 -20.614585 0.69239098 0.86676588 0.31336175 0.89704532 -20.614585 0 956300 -20.614589 -20.614589 0.39989049 0.031501441 0.50824963 0.65992041 -20.614589 0 956400 -20.614591 -20.614591 -0.057767549 -0.73753209 0.20007852 0.36415092 -20.614591 0 956500 -20.614592 -20.614592 -0.17395452 -0.48359244 0.19581727 -0.23408839 -20.614592 0 956600 -20.614592 -20.614592 -0.014292106 -0.034302523 0.004821334 -0.01339513 -20.614592 0 956700 -20.614592 -20.614592 0.0020014034 -0.028278389 0.022629916 0.011652683 -20.614592 0 956800 -20.614592 -20.614592 0.00060757757 -0.0016768736 0.0020991092 0.0014004971 -20.614592 0 956900 -20.614592 -20.614592 0.00011467996 -0.00016897036 0.00015945931 0.00035355092 -20.614592 0 957000 -20.614592 -20.614592 4.0202773e-06 4.5032655e-06 5.5104036e-06 2.0471627e-06 -20.614592 0 957100 -20.614592 -20.614592 1.1164879e-08 2.6534817e-08 -2.533867e-08 3.229849e-08 -20.614592 0 957200 -20.614592 -20.614592 3.1019639e-08 3.8975472e-08 2.7917213e-08 2.6166232e-08 -20.614592 0 957208 -20.614592 -20.614592 -8.6481748e-10 -2.1611429e-08 6.4285977e-09 1.2588379e-08 -20.614592 0 Loop time of 1.93446 on 1 procs for 1092 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6139994519 -20.6145915403 -20.6145915403 Force two-norm initial, final = 0.14628 3.32899e-11 Force max component initial, final = 0.141239 2.76256e-11 Final line search alpha, max atom move = 1 2.76256e-11 Iterations, force evaluations = 1092 2183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6193 | 1.6193 | 1.6193 | 0.0 | 83.71 Neigh | 0.031531 | 0.031531 | 0.031531 | 0.0 | 1.63 Comm | 0.096764 | 0.096764 | 0.096764 | 0.0 | 5.00 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0012133 | 0.0012133 | 0.0012133 | 0.0 | 0.06 Other | | 0.1854 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54266 ave 54266 max 54266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54266 Ave neighs/atom = 467.81 Neighbor list builds = 31 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 : 957208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957208 -20.608279 -20.608279 26.641077 -7.3425193 0.63256591 86.633185 -20.608279 0 957300 -20.608645 -20.608645 2.0544606 1.9966442 2.2511461 1.9155915 -20.608645 0 957400 -20.608647 -20.608647 0.79669529 0.83913339 1.1167387 0.43421374 -20.608647 0 957500 -20.608648 -20.608648 0.36335267 0.02336167 0.36743549 0.69926086 -20.608648 0 957600 -20.60865 -20.60865 -0.0099427605 -0.040644138 0.068638009 -0.057822153 -20.60865 0 957700 -20.60865 -20.60865 0.0053823595 0.0054230013 0.019255117 -0.0085310401 -20.60865 0 957800 -20.60865 -20.60865 0.001663752 0.0013121499 0.00263109 0.0010480162 -20.60865 0 957900 -20.60865 -20.60865 8.6250801e-05 0.00011470578 3.850614e-06 0.00014019601 -20.60865 0 957914 -20.60865 -20.60865 -1.5633135e-07 1.8991916e-06 -7.7970053e-07 -1.5884851e-06 -20.60865 0 Loop time of 1.28 on 1 procs for 706 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6082789359 -20.6086496215 -20.6086496215 Force two-norm initial, final = 0.114735 6.56889e-08 Force max component initial, final = 0.110738 1.50876e-08 Final line search alpha, max atom move = 0.5 7.54378e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0657 | 1.0657 | 1.0657 | 0.0 | 83.26 Neigh | 0.024207 | 0.024207 | 0.024207 | 0.0 | 1.89 Comm | 0.054141 | 0.054141 | 0.054141 | 0.0 | 4.23 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.07 Other | | 0.1349 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54233 ave 54233 max 54233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54233 Ave neighs/atom = 467.526 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 : 957914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957914 -20.604053 -20.604053 19.644037 -5.642293 0.49970657 64.074697 -20.604053 0 958000 -20.604257 -20.604257 0.71642214 1.8844951 -1.2994276 1.5641989 -20.604257 0 958100 -20.604258 -20.604258 -0.52768946 -0.51065937 -0.79002563 -0.28238337 -20.604258 0 958200 -20.604258 -20.604258 0.02153503 0.015939384 0.04481805 0.0038476548 -20.604258 0 958300 -20.604258 -20.604258 -0.033751896 -0.013346812 -0.046808597 -0.041100279 -20.604258 0 958387 -20.604258 -20.604258 -9.9530249e-06 6.593774e-05 1.8201915e-05 -0.00011399873 -20.604258 0 Loop time of 1.0043 on 1 procs for 473 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6040527867 -20.6042584958 -20.6042584958 Force two-norm initial, final = 0.0848673 1.37744e-06 Force max component initial, final = 0.081926 2.76351e-07 Final line search alpha, max atom move = 0.5 1.38175e-07 Iterations, force evaluations = 473 945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8431 | 0.8431 | 0.8431 | 0.0 | 83.95 Neigh | 0.019544 | 0.019544 | 0.019544 | 0.0 | 1.95 Comm | 0.043162 | 0.043162 | 0.043162 | 0.0 | 4.30 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.06 Other | | 0.09783 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54180 ave 54180 max 54180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54180 Ave neighs/atom = 467.069 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 : 958387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958387 -20.601269 -20.601269 12.664901 -4.380021 0.54216389 41.83256 -20.601269 0 958400 -20.601343 -20.601343 14.042755 13.180443 19.66234 9.2854807 -20.601343 0 958500 -20.601359 -20.601359 0.0017395223 -0.080104467 -0.054731639 0.14005467 -20.601359 0 958600 -20.601359 -20.601359 -0.0057609656 -0.15069831 -0.034408047 0.16782346 -20.601359 0 958700 -20.601359 -20.601359 -0.01259723 -0.011249048 -0.014716423 -0.011826218 -20.601359 0 958800 -20.601359 -20.601359 -0.0031570915 -0.0013598316 -0.00056850893 -0.007542934 -20.601359 0 958900 -20.601359 -20.601359 0.0026941515 0.0070877696 -0.0003585396 0.0013532245 -20.601359 0 959000 -20.601359 -20.601359 0.0005104806 -0.0022410735 0.0015973289 0.0021751863 -20.601359 0 959093 -20.601359 -20.601359 -2.262387e-06 -8.5016878e-05 7.7003124e-05 1.2265933e-06 -20.601359 0 Loop time of 1.82527 on 1 procs for 706 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6012686486 -20.6013594015 -20.6013594015 Force two-norm initial, final = 0.0555257 4.455e-07 Force max component initial, final = 0.0534986 1.08743e-07 Final line search alpha, max atom move = 0.5 5.43713e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5497 | 1.5497 | 1.5497 | 0.0 | 84.90 Neigh | 0.017563 | 0.017563 | 0.017563 | 0.0 | 0.96 Comm | 0.054237 | 0.054237 | 0.054237 | 0.0 | 2.97 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.04 Other | | 0.2029 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54152 ave 54152 max 54152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54152 Ave neighs/atom = 466.828 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 : 959093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959093 -20.599884 -20.599884 6.7095746 -1.233041 0.15963076 21.202134 -20.599884 0 959100 -20.5999 -20.5999 1.0619174 0.88337119 0.97086909 1.3315119 -20.5999 0 959200 -20.599908 -20.599908 -0.48701864 -0.60236063 0.0038840711 -0.86257937 -20.599908 0 959300 -20.599908 -20.599908 0.074056401 -0.019607475 0.092577636 0.14919904 -20.599908 0 959400 -20.599909 -20.599909 -0.10415613 -0.091348784 0.039591445 -0.26071106 -20.599909 0 959500 -20.599909 -20.599909 -0.0011198323 -0.005225348 -0.012718475 0.014584327 -20.599909 0 959600 -20.599909 -20.599909 -4.7888671e-05 7.3810445e-05 -3.7467808e-05 -0.00018000865 -20.599909 0 959700 -20.599909 -20.599909 2.2046233e-07 -6.4297821e-07 -4.6714786e-07 1.771513e-06 -20.599909 0 959800 -20.599909 -20.599909 -1.6474384e-10 -9.1966817e-09 -8.3112434e-09 1.7013694e-08 -20.599909 0 959854 -20.599909 -20.599909 9.5295124e-10 -1.3290075e-08 1.2686252e-08 3.4626768e-09 -20.599909 0 Loop time of 1.5501 on 1 procs for 761 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.5998839828 -20.5999085817 -20.5999085817 Force two-norm initial, final = 0.0280586 2.62953e-11 Force max component initial, final = 0.0271187 1.7e-11 Final line search alpha, max atom move = 1 1.7e-11 Iterations, force evaluations = 761 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.347 | 1.347 | 1.347 | 0.0 | 86.90 Neigh | 0.0063932 | 0.0063932 | 0.0063932 | 0.0 | 0.41 Comm | 0.042083 | 0.042083 | 0.042083 | 0.0 | 2.71 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.05 Other | | 0.1536 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54153 ave 54153 max 54153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54153 Ave neighs/atom = 466.836 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 : 959854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959854 -20.599883 -20.599883 0.32520055 0.26141179 0.1731017 0.54108816 -20.599883 0 959900 -20.599884 -20.599884 -0.07109856 0.00059588602 -0.029580572 -0.18431099 -20.599884 0 960000 -20.599884 -20.599884 0.011159136 0.01815759 0.022127805 -0.0068079859 -20.599884 0 960100 -20.599884 -20.599884 -0.049782378 -0.04166367 -0.081359458 -0.026324006 -20.599884 0 960200 -20.599884 -20.599884 0.013612895 0.023218116 0.0096078597 0.0080127093 -20.599884 0 960300 -20.599884 -20.599884 0.023596581 0.032479069 0.0077949554 0.030515718 -20.599884 0 960400 -20.599884 -20.599884 0.0011987056 0.00057156655 0.0030815076 -5.6957468e-05 -20.599884 0 960500 -20.599884 -20.599884 -0.0001281821 0.00048309849 -0.000480342 -0.00038730278 -20.599884 0 960560 -20.599884 -20.599884 -1.0809267e-07 1.1846317e-06 -1.6432686e-06 1.3435888e-07 -20.599884 0 Loop time of 1.8762 on 1 procs for 706 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.5998828908 -20.5998844811 -20.5998844811 Force two-norm initial, final = 0.00198255 5.33128e-08 Force max component initial, final = 0.000694095 1.38195e-08 Final line search alpha, max atom move = 0.5 6.90976e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6066 | 1.6066 | 1.6066 | 0.0 | 85.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0875 | 0.0875 | 0.0875 | 0.0 | 4.66 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.04 Other | | 0.1811 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54126 ave 54126 max 54126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54126 Ave neighs/atom = 466.603 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 : 960560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960560 -20.601258 -20.601258 -6.0129958 1.6977543 -0.2555975 -19.481144 -20.601258 0 960600 -20.601279 -20.601279 -2.8043511 -3.468326 -1.5367659 -3.4079613 -20.601279 0 960700 -20.60128 -20.60128 -0.0010592552 -0.0048336046 8.414163e-05 0.0015716973 -20.60128 0 960800 -20.60128 -20.60128 0.0014383596 -3.5968061e-05 0.0026755865 0.0016754604 -20.60128 0 960847 -20.60128 -20.60128 2.2519929e-05 2.0345951e-05 -1.1322084e-05 5.8535921e-05 -20.60128 0 Loop time of 0.860703 on 1 procs for 287 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6012581654 -20.6012801292 -20.6012801292 Force two-norm initial, final = 0.0258542 9.11572e-08 Force max component initial, final = 0.0249194 7.48763e-08 Final line search alpha, max atom move = 1 7.48763e-08 Iterations, force evaluations = 287 573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75976 | 0.75976 | 0.75976 | 0.0 | 88.27 Neigh | 0.0036457 | 0.0036457 | 0.0036457 | 0.0 | 0.42 Comm | 0.015255 | 0.015255 | 0.015255 | 0.0 | 1.77 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.0096929 | 0.0096929 | 0.0096929 | 0.0 | 1.13 Other | | 0.07228 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54155 ave 54155 max 54155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54155 Ave neighs/atom = 466.853 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 : 960847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960847 -20.60403 -20.60403 -11.852937 3.576522 -0.34270285 -38.792629 -20.60403 0 960900 -20.604112 -20.604112 -0.067323143 0.15296541 -0.35463084 -0.0003039949 -20.604112 0 961000 -20.604114 -20.604114 0.17920714 0.43759629 0.03177706 0.068248086 -20.604114 0 961100 -20.604114 -20.604114 -0.065832714 -0.082511683 -0.050827377 -0.064159081 -20.604114 0 961200 -20.604114 -20.604114 0.0013418171 0.030644115 -0.13777673 0.11115806 -20.604114 0 961300 -20.604114 -20.604114 -0.0028892476 -0.0029944004 -0.0026900723 -0.0029832701 -20.604114 0 961400 -20.604114 -20.604114 0.00020168156 -0.0033148171 0.0022385019 0.0016813599 -20.604114 0 961443 -20.604114 -20.604114 -0.0015591498 -0.0031591413 -0.0010606581 -0.0004576501 -20.604114 0 Loop time of 1.68066 on 1 procs for 596 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.604030054 -20.6041140659 -20.6041140659 Force two-norm initial, final = 0.0514211 4.38956e-06 Force max component initial, final = 0.0496183 4.04015e-06 Final line search alpha, max atom move = 1 4.04015e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4005 | 1.4005 | 1.4005 | 0.0 | 83.33 Neigh | 0.031475 | 0.031475 | 0.031475 | 0.0 | 1.87 Comm | 0.083881 | 0.083881 | 0.083881 | 0.0 | 4.99 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.04 Other | | 0.164 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54152 ave 54152 max 54152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54152 Ave neighs/atom = 466.828 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 : 961443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961443 -20.608244 -20.608244 -17.918059 4.8702228 -0.6113852 -58.013013 -20.608244 0 961500 -20.608428 -20.608428 -0.95732358 0.75331782 -2.9099899 -0.71529861 -20.608428 0 961600 -20.608433 -20.608433 -0.032123405 -0.27454262 -0.041087415 0.21925982 -20.608433 0 961700 -20.608433 -20.608433 -0.0041101827 -0.023690916 0.024705733 -0.013345365 -20.608433 0 961800 -20.608433 -20.608433 -2.4484068e-06 0.00019918459 -8.3532565e-05 -0.00012299725 -20.608433 0 961900 -20.608433 -20.608433 -3.2569549e-05 -4.9597102e-05 -3.6203464e-05 -1.1908082e-05 -20.608433 0 962000 -20.608433 -20.608433 -2.8818904e-05 -3.8053762e-05 -6.7451312e-05 1.9048362e-05 -20.608433 0 962100 -20.608433 -20.608433 -1.2336402e-05 -2.15464e-05 -2.8396429e-05 1.2933624e-05 -20.608433 0 962158 -20.608433 -20.608433 -8.4585655e-09 3.3295087e-08 -3.0160645e-09 -5.5654719e-08 -20.608433 0 Loop time of 1.33272 on 1 procs for 715 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6082443761 -20.608433102 -20.608433102 Force two-norm initial, final = 0.0768165 2.60475e-09 Force max component initial, final = 0.0741922 8.697e-10 Final line search alpha, max atom move = 0.5 4.3485e-10 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1117 | 1.1117 | 1.1117 | 0.0 | 83.41 Neigh | 0.015126 | 0.015126 | 0.015126 | 0.0 | 1.13 Comm | 0.041068 | 0.041068 | 0.041068 | 0.0 | 3.08 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.06 Other | | 0.1638 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54184 ave 54184 max 54184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54184 Ave neighs/atom = 467.103 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 : 962158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962158 -20.613962 -20.613962 -24.110943 5.8474089 -0.94227672 -77.237962 -20.613962 0 962200 -20.614282 -20.614282 0.59390503 1.3177357 0.67824824 -0.21426884 -20.614282 0 962300 -20.6143 -20.6143 -0.0097602316 0.17178968 -0.083566751 -0.11750363 -20.6143 0 962400 -20.6143 -20.6143 -0.02100236 -0.010611249 0.057766574 -0.11016241 -20.6143 0 962500 -20.6143 -20.6143 0.014090028 -0.0062310447 0.072234199 -0.023733069 -20.6143 0 962600 -20.6143 -20.6143 -0.0120166 -0.015859857 -0.047324969 0.027135028 -20.6143 0 962700 -20.6143 -20.6143 0.017745369 -0.0037517863 0.015831937 0.041155957 -20.6143 0 962800 -20.6143 -20.6143 0.0075371408 0.014456747 0.0053275547 0.0028271209 -20.6143 0 962900 -20.6143 -20.6143 0.0016684678 0.00082296482 0.0027632289 0.0014192096 -20.6143 0 962955 -20.6143 -20.6143 0.00048894799 0.0040326457 -0.0032585342 0.00069273253 -20.6143 0 Loop time of 1.6528 on 1 procs for 797 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6139615569 -20.6143000436 -20.6143000436 Force two-norm initial, final = 0.102183 6.70999e-06 Force max component initial, final = 0.0987581 5.15465e-06 Final line search alpha, max atom move = 1 5.15465e-06 Iterations, force evaluations = 797 1591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3754 | 1.3754 | 1.3754 | 0.0 | 83.21 Neigh | 0.028921 | 0.028921 | 0.028921 | 0.0 | 1.75 Comm | 0.068764 | 0.068764 | 0.068764 | 0.0 | 4.16 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.06 Other | | 0.1786 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54220 ave 54220 max 54220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54220 Ave neighs/atom = 467.414 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 : 962955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962955 -20.621264 -20.621264 -29.818558 6.8306421 -0.76679699 -95.519518 -20.621264 0 963000 -20.621774 -20.621774 -2.5204181 -2.7236778 -2.3210747 -2.5165018 -20.621774 0 963100 -20.621795 -20.621795 -0.013790558 -0.0025888522 0.004401742 -0.043184565 -20.621795 0 963200 -20.621795 -20.621795 -0.0063680143 -0.0056602372 -0.011417798 -0.0020260071 -20.621795 0 963282 -20.621795 -20.621795 -0.0002308804 0.00016974305 -0.00043278945 -0.00042959479 -20.621795 0 Loop time of 0.54863 on 1 procs for 327 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 = -20.6212643262 -20.6217949006 -20.6217949006 Force two-norm initial, final = 0.126364 1.15385e-06 Force max component initial, final = 0.122099 5.53046e-07 Final line search alpha, max atom move = 1 5.53046e-07 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43621 | 0.43621 | 0.43621 | 0.0 | 79.51 Neigh | 0.036359 | 0.036359 | 0.036359 | 0.0 | 6.63 Comm | 0.020384 | 0.020384 | 0.020384 | 0.0 | 3.72 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.07 Other | | 0.05522 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54236 ave 54236 max 54236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54236 Ave neighs/atom = 467.552 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 : 963282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963282 -20.630232 -20.630232 -36.132628 6.6271841 -0.88227252 -114.1428 -20.630232 0 963300 -20.63088 -20.63088 5.58281 -7.7508149 18.558749 5.9404962 -20.63088 0 963400 -20.631001 -20.631001 0.17154627 -0.61815502 2.9310589 -1.7982651 -20.631001 0 963500 -20.631002 -20.631002 -0.015088061 0.16872074 -0.29520223 0.081217306 -20.631002 0 963600 -20.631002 -20.631002 -0.039350263 -0.088012319 0.003381845 -0.033420315 -20.631002 0 963700 -20.631002 -20.631002 5.5828962e-05 -7.6134338e-05 0.00027945514 -3.5833912e-05 -20.631002 0 963743 -20.631002 -20.631002 0.00016313284 7.3836626e-05 0.00030900974 0.00010655214 -20.631002 0 Loop time of 1.05266 on 1 procs for 461 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6302322882 -20.6310024319 -20.6310024319 Force two-norm initial, final = 0.150868 4.30355e-07 Force max component initial, final = 0.145853 3.9471e-07 Final line search alpha, max atom move = 1 3.9471e-07 Iterations, force evaluations = 461 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91648 | 0.91648 | 0.91648 | 0.0 | 87.06 Neigh | 0.018718 | 0.018718 | 0.018718 | 0.0 | 1.78 Comm | 0.037991 | 0.037991 | 0.037991 | 0.0 | 3.61 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.05 Other | | 0.07877 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54252 ave 54252 max 54252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54252 Ave neighs/atom = 467.69 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 : 963743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963743 -20.640946 -20.640946 -41.946453 6.2316706 -0.47508724 -131.59594 -20.640946 0 963800 -20.641942 -20.641942 2.3693224 1.7141375 1.5833571 3.8104725 -20.641942 0 963900 -20.641993 -20.641993 0.050041315 -0.14538826 0.10368056 0.19183165 -20.641993 0 964000 -20.641994 -20.641994 0.00086457232 -0.0058555294 -0.073200533 0.08164978 -20.641994 0 964100 -20.641994 -20.641994 -0.0023913189 -0.0091168312 0.0056395684 -0.003696694 -20.641994 0 964200 -20.641994 -20.641994 -0.00061235149 -0.0023149455 0.0027805772 -0.0023026861 -20.641994 0 964300 -20.641994 -20.641994 -0.00025098181 -0.00016547666 -0.00030654122 -0.00028092756 -20.641994 0 964400 -20.641994 -20.641994 -5.7006363e-05 -9.108222e-05 -0.00010375294 2.3816073e-05 -20.641994 0 964449 -20.641994 -20.641994 7.1072368e-08 -1.9492736e-07 1.362719e-07 2.7187256e-07 -20.641994 0 Loop time of 2.05235 on 1 procs for 706 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6409458712 -20.6419937196 -20.6419937196 Force two-norm initial, final = 0.173884 5.47942e-09 Force max component initial, final = 0.168085 1.18253e-09 Final line search alpha, max atom move = 0.5 5.91265e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6738 | 1.6738 | 1.6738 | 0.0 | 81.56 Neigh | 0.055188 | 0.055188 | 0.055188 | 0.0 | 2.69 Comm | 0.066439 | 0.066439 | 0.066439 | 0.0 | 3.24 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.04 Other | | 0.256 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54228 ave 54228 max 54228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54228 Ave neighs/atom = 467.483 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 : 964449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964449 -20.653448 -20.653448 -47.890828 4.4156789 -0.13530203 -147.95286 -20.653448 0 964500 -20.654733 -20.654733 -0.33509722 2.8499892 -3.2414081 -0.61387274 -20.654733 0 964600 -20.654801 -20.654801 -0.14140971 -0.68907614 0.58935708 -0.32451006 -20.654801 0 964700 -20.654802 -20.654802 -0.051965973 -0.17933891 0.19817698 -0.17473599 -20.654802 0 964800 -20.654802 -20.654802 0.054900991 0.15651368 -0.11863318 0.12682247 -20.654802 0 964900 -20.654802 -20.654802 0.0079501424 0.019893688 0.027168068 -0.023211328 -20.654802 0 965000 -20.654802 -20.654802 0.00036658184 0.002250558 -0.00079075388 -0.00036005858 -20.654802 0 965048 -20.654802 -20.654802 0.00021551289 5.2415926e-05 -3.4974144e-05 0.00062909688 -20.654802 0 Loop time of 1.85088 on 1 procs for 599 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6534481677 -20.6548023463 -20.6548023463 Force two-norm initial, final = 0.19542 9.14967e-07 Force max component initial, final = 0.188886 8.03158e-07 Final line search alpha, max atom move = 1 8.03158e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4718 | 1.4718 | 1.4718 | 0.0 | 79.52 Neigh | 0.097413 | 0.097413 | 0.097413 | 0.0 | 5.26 Comm | 0.086868 | 0.086868 | 0.086868 | 0.0 | 4.69 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.04 Other | | 0.194 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54276 ave 54276 max 54276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54276 Ave neighs/atom = 467.897 Neighbor list builds = 49 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 : 965048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965048 -20.667678 -20.667678 -53.270312 1.4010488 0.95088082 -162.16286 -20.667678 0 965100 -20.669253 -20.669253 -8.6514081 -14.343607 -11.238051 -0.37256613 -20.669253 0 965200 -20.669337 -20.669337 1.0821578 2.5478993 1.2767729 -0.57819879 -20.669337 0 965300 -20.669338 -20.669338 -0.12396565 -0.17143231 -0.070287491 -0.13017713 -20.669338 0 965400 -20.669338 -20.669338 0.050794506 0.02783549 0.024056328 0.1004917 -20.669338 0 965500 -20.669338 -20.669338 0.016337106 0.010627027 0.057600585 -0.019216294 -20.669338 0 965600 -20.669338 -20.669338 -0.00047352464 0.0022312773 0.0014460359 -0.0050978872 -20.669338 0 965700 -20.669338 -20.669338 0.00039141583 0.0012624766 0.0018359074 -0.0019241365 -20.669338 0 965800 -20.669338 -20.669338 -3.3172902e-05 -2.1594892e-05 4.7415137e-05 -0.00012533895 -20.669338 0 965900 -20.669338 -20.669338 -2.0568232e-05 1.3952518e-05 -2.5741297e-05 -4.9915916e-05 -20.669338 0 966000 -20.669338 -20.669338 8.921863e-09 3.8001929e-05 -1.7012115e-05 -2.0963049e-05 -20.669338 0 966100 -20.669338 -20.669338 -3.0045211e-07 3.2160624e-06 -3.1310639e-05 2.719322e-05 -20.669338 0 966200 -20.669338 -20.669338 3.0645642e-07 1.403649e-07 1.0375698e-06 -2.5856542e-07 -20.669338 0 966241 -20.669338 -20.669338 -7.8398083e-08 -7.9567101e-08 -6.2742551e-08 -9.2884596e-08 -20.669338 0 Loop time of 2.97135 on 1 procs for 1193 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6676777857 -20.6693381821 -20.6693381821 Force two-norm initial, final = 0.214155 1.76134e-10 Force max component initial, final = 0.206915 1.18522e-10 Final line search alpha, max atom move = 1 1.18522e-10 Iterations, force evaluations = 1193 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4719 | 2.4719 | 2.4719 | 0.0 | 83.19 Neigh | 0.056419 | 0.056419 | 0.056419 | 0.0 | 1.90 Comm | 0.11169 | 0.11169 | 0.11169 | 0.0 | 3.76 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.01 Modify | 0.001343 | 0.001343 | 0.001343 | 0.0 | 0.05 Other | | 0.3297 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54335 ave 54335 max 54335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54335 Ave neighs/atom = 468.405 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 : 966241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966241 -20.683386 -20.683386 -57.468845 -2.8600037 2.344828 -171.89136 -20.683386 0 966300 -20.685235 -20.685235 -0.079560478 2.2822105 -0.78250066 -1.7383913 -20.685235 0 966400 -20.685293 -20.685293 0.83143806 2.3505182 0.017304884 0.12649106 -20.685293 0 966500 -20.685294 -20.685294 0.18100998 0.063381647 0.34363498 0.13601331 -20.685294 0 966600 -20.685294 -20.685294 0.003035696 0.0096239604 -0.0025482442 0.0020313718 -20.685294 0 966700 -20.685294 -20.685294 -0.0053705689 -0.004738786 -0.009911917 -0.0014610037 -20.685294 0 966800 -20.685294 -20.685294 -0.00012690227 -0.00035166688 -0.00036696255 0.00033792263 -20.685294 0 966900 -20.685294 -20.685294 -4.4917835e-05 -3.8508447e-05 -3.1145084e-05 -6.5099975e-05 -20.685294 0 966947 -20.685294 -20.685294 -1.4996751e-08 4.5998893e-06 -4.3149585e-06 -3.2992105e-07 -20.685294 0 Loop time of 1.67507 on 1 procs for 706 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6833862302 -20.6852941399 -20.6852941399 Force two-norm initial, final = 0.22713 2.90109e-08 Force max component initial, final = 0.2192 7.80427e-09 Final line search alpha, max atom move = 0.5 3.90214e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3874 | 1.3874 | 1.3874 | 0.0 | 82.83 Neigh | 0.054871 | 0.054871 | 0.054871 | 0.0 | 3.28 Comm | 0.0397 | 0.0397 | 0.0397 | 0.0 | 2.37 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.04 Other | | 0.1922 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54415 ave 54415 max 54415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54415 Ave neighs/atom = 469.095 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 : 966947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966947 -20.699991 -20.699991 -59.38372 -8.8828838 5.0693881 -174.33766 -20.699991 0 967000 -20.70192 -20.70192 23.34 24.123868 14.952478 30.943656 -20.70192 0 967100 -20.701992 -20.701992 1.2788346 2.6816315 0.8196022 0.33527023 -20.701992 0 967200 -20.701993 -20.701993 0.039272668 -0.029251933 0.071286495 0.075783443 -20.701993 0 967300 -20.701993 -20.701993 6.7989243e-05 0.00068726493 -0.00026544369 -0.00021785351 -20.701993 0 967400 -20.701993 -20.701993 -2.2933093e-05 -7.5109159e-05 -5.3726415e-06 1.1682522e-05 -20.701993 0 967500 -20.701993 -20.701993 8.8714276e-07 -4.2500798e-06 4.5426944e-06 2.3688136e-06 -20.701993 0 967600 -20.701993 -20.701993 5.9206305e-07 1.721902e-07 9.5155876e-07 6.5244019e-07 -20.701993 0 967700 -20.701993 -20.701993 2.9754692e-08 3.036843e-09 6.6186859e-08 2.0040373e-08 -20.701993 0 967712 -20.701993 -20.701993 -4.0373697e-08 2.3125386e-08 -7.3843346e-08 -7.0403132e-08 -20.701993 0 Loop time of 1.91382 on 1 procs for 765 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6999909466 -20.7019932629 -20.7019932629 Force two-norm initial, final = 0.230798 1.35947e-10 Force max component initial, final = 0.222183 9.40553e-11 Final line search alpha, max atom move = 1 9.40553e-11 Iterations, force evaluations = 765 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6475 | 1.6475 | 1.6475 | 0.0 | 86.08 Neigh | 0.049136 | 0.049136 | 0.049136 | 0.0 | 2.57 Comm | 0.057268 | 0.057268 | 0.057268 | 0.0 | 2.99 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.04 Other | | 0.1589 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54479 ave 54479 max 54479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54479 Ave neighs/atom = 469.647 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 : 967712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967712 -20.716402 -20.716402 -57.707229 -16.691523 9.3925126 -165.82268 -20.716402 0 967800 -20.718217 -20.718217 2.2173436 -0.20641968 1.5929732 5.2654772 -20.718217 0 967900 -20.718234 -20.718234 0.25978388 -0.010150221 0.86996065 -0.0804588 -20.718234 0 968000 -20.718234 -20.718234 0.038440054 0.44050617 0.065488786 -0.3906748 -20.718234 0 968100 -20.718235 -20.718235 0.091136803 0.20033241 -0.21478707 0.28786507 -20.718235 0 968200 -20.718235 -20.718235 -0.00028198698 -0.0012078541 -0.0018996417 0.0022615349 -20.718235 0 968300 -20.718235 -20.718235 0.0002778594 0.0004270308 0.00016345845 0.00024308894 -20.718235 0 968400 -20.718235 -20.718235 -1.0162249e-05 -2.976947e-05 3.9637503e-05 -4.0354782e-05 -20.718235 0 968447 -20.718235 -20.718235 -2.4653979e-06 -1.4273339e-06 -3.9765907e-06 -1.9922691e-06 -20.718235 0 Loop time of 1.97044 on 1 procs for 735 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7164024584 -20.718234675 -20.718234675 Force two-norm initial, final = 0.220646 6.03538e-09 Force max component initial, final = 0.211203 5.06198e-09 Final line search alpha, max atom move = 1 5.06198e-09 Iterations, force evaluations = 735 1469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5763 | 1.5763 | 1.5763 | 0.0 | 80.00 Neigh | 0.089166 | 0.089166 | 0.089166 | 0.0 | 4.53 Comm | 0.10087 | 0.10087 | 0.10087 | 0.0 | 5.12 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.04 Other | | 0.2031 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54488 ave 54488 max 54488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54488 Ave neighs/atom = 469.724 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 : 968447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968447 -20.730917 -20.730917 -50.153652 -25.251916 15.848197 -141.05724 -20.730917 0 968500 -20.732211 -20.732211 -3.3788194 -1.3995156 -8.3804106 -0.3565321 -20.732211 0 968600 -20.732266 -20.732266 0.19624875 0.037032829 0.25843871 0.2932747 -20.732266 0 968700 -20.732267 -20.732267 -0.22717247 -0.21450912 -0.17822423 -0.28878405 -20.732267 0 968800 -20.732267 -20.732267 -0.0096883984 -0.014382496 -0.049437507 0.034754808 -20.732267 0 968900 -20.732267 -20.732267 0.0070139118 0.0059986744 0.0057847463 0.0092583147 -20.732267 0 968981 -20.732267 -20.732267 0.00071451144 0.0030693841 0.0036743371 -0.0046001869 -20.732267 0 Loop time of 1.30534 on 1 procs for 534 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7309168557 -20.7322667049 -20.7322667049 Force two-norm initial, final = 0.190557 8.53539e-06 Force max component initial, final = 0.17956 5.85647e-06 Final line search alpha, max atom move = 1 5.85647e-06 Iterations, force evaluations = 534 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0421 | 1.0421 | 1.0421 | 0.0 | 79.83 Neigh | 0.058773 | 0.058773 | 0.058773 | 0.0 | 4.50 Comm | 0.059909 | 0.059909 | 0.059909 | 0.0 | 4.59 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.04 Other | | 0.1439 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54546 ave 54546 max 54546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54546 Ave neighs/atom = 470.224 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 : 968981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968981 -20.741496 -20.741496 -36.537655 -33.879492 24.28156 -100.01503 -20.741496 0 969000 -20.742079 -20.742079 -9.8493412 -12.144687 -4.8673693 -12.535967 -20.742079 0 969100 -20.742176 -20.742176 -0.54504531 1.25516 -0.98645227 -1.9038436 -20.742176 0 969200 -20.742176 -20.742176 0.095505456 0.087835057 0.10433266 0.09434865 -20.742176 0 969300 -20.742176 -20.742176 -0.026905656 -0.053133922 -0.065223256 0.037640208 -20.742176 0 969400 -20.742176 -20.742176 0.0041513325 0.0068136222 0.0099477881 -0.0043074127 -20.742176 0 969500 -20.742176 -20.742176 3.5431463e-05 9.5283213e-05 4.5863904e-05 -3.4852727e-05 -20.742176 0 969600 -20.742176 -20.742176 9.2228498e-07 2.1535205e-06 3.0283976e-07 3.1049471e-07 -20.742176 0 969700 -20.742176 -20.742176 -1.2228473e-07 -4.9784742e-08 -2.0027381e-07 -1.1679563e-07 -20.742176 0 969769 -20.742176 -20.742176 -8.5499668e-09 -4.5846347e-09 -1.3028068e-08 -8.0371973e-09 -20.742176 0 Loop time of 2.08061 on 1 procs for 788 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7414961513 -20.7421763003 -20.7421763003 Force two-norm initial, final = 0.14276 2.21983e-11 Force max component initial, final = 0.127256 1.65686e-11 Final line search alpha, max atom move = 1 1.65686e-11 Iterations, force evaluations = 788 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6705 | 1.6705 | 1.6705 | 0.0 | 80.29 Neigh | 0.11345 | 0.11345 | 0.11345 | 0.0 | 5.45 Comm | 0.061272 | 0.061272 | 0.061272 | 0.0 | 2.94 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.04 Other | | 0.2344 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54552 ave 54552 max 54552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54552 Ave neighs/atom = 470.276 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 : 969769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969769 -20.746505 -20.746505 -17.911591 -39.402734 32.584445 -46.916483 -20.746505 0 969800 -20.746657 -20.746657 4.5619215 3.4457976 5.2792379 4.9607292 -20.746657 0 969900 -20.746667 -20.746667 0.63733046 0.023794356 0.58235632 1.3058407 -20.746667 0 970000 -20.746667 -20.746667 0.15022673 -0.36342433 -0.053547156 0.86765167 -20.746667 0 970100 -20.746668 -20.746668 -0.36768789 -0.36499346 -0.43867643 -0.29939378 -20.746668 0 970200 -20.746668 -20.746668 0.006291097 0.0071357471 -2.1826853e-05 0.011759371 -20.746668 0 970300 -20.746668 -20.746668 0.001356951 0.0011352965 0.002288132 0.00064742446 -20.746668 0 970400 -20.746668 -20.746668 -0.0014254587 -0.0010944036 -0.0021471343 -0.0010348381 -20.746668 0 970475 -20.746668 -20.746668 -6.5899498e-08 -1.2656524e-07 1.9744543e-07 -2.6857868e-07 -20.746668 0 Loop time of 1.19341 on 1 procs for 706 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7465049536 -20.7466680546 -20.7466680546 Force two-norm initial, final = 0.0900849 3.06936e-08 Force max component initial, final = 0.0596761 8.72326e-09 Final line search alpha, max atom move = 0.5 4.36163e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0267 | 1.0267 | 1.0267 | 0.0 | 86.03 Neigh | 0.011482 | 0.011482 | 0.011482 | 0.0 | 0.96 Comm | 0.036293 | 0.036293 | 0.036293 | 0.0 | 3.04 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.06 Other | | 0.118 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54534 ave 54534 max 54534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54534 Ave neighs/atom = 470.121 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970475 -20.745792 -20.745792 3.4669859 -40.108852 40.287746 10.222064 -20.745792 0 970500 -20.745822 -20.745822 -1.2113512 -1.4205947 -0.31712722 -1.8963316 -20.745822 0 970600 -20.745823 -20.745823 -0.22510261 0.09000613 -0.34558954 -0.41972441 -20.745823 0 970700 -20.745824 -20.745824 -0.060938075 -0.11225649 0.38021438 -0.45077211 -20.745824 0 970800 -20.745824 -20.745824 -0.0043667841 0.064382138 -0.014278926 -0.063203565 -20.745824 0 970900 -20.745824 -20.745824 -0.023498257 0.014608678 -0.095824667 0.010721218 -20.745824 0 971000 -20.745824 -20.745824 -0.00037718557 -0.0001559166 -0.0012996378 0.00032399771 -20.745824 0 971073 -20.745824 -20.745824 -1.5529045e-05 -2.4203521e-06 -5.9073055e-05 1.4906272e-05 -20.745824 0 Loop time of 1.6301 on 1 procs for 598 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7457919681 -20.7458237677 -20.7458237677 Force two-norm initial, final = 0.0737583 8.53817e-08 Force max component initial, final = 0.0512371 7.51125e-08 Final line search alpha, max atom move = 1 7.51125e-08 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.373 | 1.373 | 1.373 | 0.0 | 84.23 Neigh | 0.0051668 | 0.0051668 | 0.0051668 | 0.0 | 0.32 Comm | 0.055713 | 0.055713 | 0.055713 | 0.0 | 3.42 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.04 Other | | 0.1954 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54408 ave 54408 max 54408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54408 Ave neighs/atom = 469.034 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 : 971073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971073 -20.740789 -20.740789 19.485006 -37.470836 42.280925 53.644929 -20.740789 0 971100 -20.740953 -20.740953 -1.9091682 -4.298851 -2.2049839 0.77633016 -20.740953 0 971200 -20.740976 -20.740976 0.086021138 0.16602928 0.15087275 -0.058838616 -20.740976 0 971300 -20.740976 -20.740976 -0.064327329 0.049419667 -0.14824982 -0.094151839 -20.740976 0 971400 -20.740976 -20.740976 0.092814337 0.18174042 -0.0081602773 0.10486287 -20.740976 0 971500 -20.740976 -20.740976 0.0024955562 -0.0038684264 0.0029040884 0.0084510067 -20.740976 0 971600 -20.740976 -20.740976 -7.1802287e-05 -3.1115411e-05 -6.4068453e-05 -0.000120223 -20.740976 0 971700 -20.740976 -20.740976 6.8459924e-06 3.3329649e-06 7.5638894e-06 9.6411228e-06 -20.740976 0 971800 -20.740976 -20.740976 -1.4252397e-07 -3.1427438e-08 -2.6743254e-07 -1.2871195e-07 -20.740976 0 971875 -20.740976 -20.740976 -4.8938846e-08 -2.0861794e-08 -8.1721342e-08 -4.4233401e-08 -20.740976 0 Loop time of 1.99314 on 1 procs for 802 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7407888623 -20.740976201 -20.740976201 Force two-norm initial, final = 0.101152 1.22633e-10 Force max component initial, final = 0.0682263 1.03929e-10 Final line search alpha, max atom move = 1 1.03929e-10 Iterations, force evaluations = 802 1601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6641 | 1.6641 | 1.6641 | 0.0 | 83.49 Neigh | 0.013485 | 0.013485 | 0.013485 | 0.0 | 0.68 Comm | 0.072545 | 0.072545 | 0.072545 | 0.0 | 3.64 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.04 Other | | 0.242 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54349 ave 54349 max 54349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54349 Ave neighs/atom = 468.526 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 : 971875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971875 -20.733576 -20.733576 29.421309 -32.888461 41.192478 79.959911 -20.733576 0 971900 -20.733902 -20.733902 -1.350058 -2.0380384 -3.0899125 1.0777769 -20.733902 0 972000 -20.733945 -20.733945 0.040910924 -0.72617908 0.52339635 0.3255155 -20.733945 0 972100 -20.733945 -20.733945 0.066959848 0.034255507 0.20824436 -0.041620323 -20.733945 0 972200 -20.733946 -20.733946 -0.048152274 -0.061936757 -0.10845844 0.025938372 -20.733946 0 972300 -20.733946 -20.733946 -0.028196294 -0.0218893 -0.0075283839 -0.055171197 -20.733946 0 972400 -20.733946 -20.733946 -0.00068123438 -0.0024505551 -0.0002253749 0.00063222681 -20.733946 0 972500 -20.733946 -20.733946 0.00016904758 0.00017682927 0.00028062266 4.969081e-05 -20.733946 0 972581 -20.733946 -20.733946 2.8508601e-09 -1.9799497e-07 4.0150372e-07 -1.9495617e-07 -20.733946 0 Loop time of 2.0727 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7335756931 -20.7339455154 -20.7339455154 Force two-norm initial, final = 0.125315 4.874e-09 Force max component initial, final = 0.101709 1.08624e-09 Final line search alpha, max atom move = 0.5 5.4312e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6663 | 1.6663 | 1.6663 | 0.0 | 80.39 Neigh | 0.025311 | 0.025311 | 0.025311 | 0.0 | 1.22 Comm | 0.13067 | 0.13067 | 0.13067 | 0.0 | 6.30 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.04 Other | | 0.2495 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54364 ave 54364 max 54364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54364 Ave neighs/atom = 468.655 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972581 -20.725879 -20.725879 32.263555 -27.176247 36.581178 87.385732 -20.725879 0 972600 -20.726262 -20.726262 -0.073778858 -3.2934396 3.1994042 -0.12730118 -20.726262 0 972700 -20.72631 -20.72631 0.23593368 1.1242022 -0.39888027 -0.017520918 -20.72631 0 972800 -20.726311 -20.726311 0.10273944 0.39226179 -0.14514554 0.061102069 -20.726311 0 972900 -20.726311 -20.726311 0.0016333951 0.21526431 -0.15381041 -0.056553718 -20.726311 0 973000 -20.726311 -20.726311 -0.0049323721 -0.014626936 -0.0021688093 0.0019986295 -20.726311 0 973100 -20.726311 -20.726311 -0.0011186672 -0.001809634 -0.00068969784 -0.00085666969 -20.726311 0 973200 -20.726311 -20.726311 -0.00010004285 -9.5510807e-05 -3.899148e-05 -0.00016562628 -20.726311 0 973253 -20.726311 -20.726311 1.0357978e-05 7.1000809e-06 1.9968156e-05 4.005697e-06 -20.726311 0 Loop time of 1.59403 on 1 procs for 672 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7258788729 -20.726310987 -20.726310987 Force two-norm initial, final = 0.12941 2.7616e-08 Force max component initial, final = 0.11118 2.54091e-08 Final line search alpha, max atom move = 1 2.54091e-08 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3879 | 1.3879 | 1.3879 | 0.0 | 87.07 Neigh | 0.033055 | 0.033055 | 0.033055 | 0.0 | 2.07 Comm | 0.061731 | 0.061731 | 0.061731 | 0.0 | 3.87 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.05 Other | | 0.1104 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54332 ave 54332 max 54332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54332 Ave neighs/atom = 468.379 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 : 973253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973253 -20.718798 -20.718798 30.069834 -22.238179 30.686858 81.760822 -20.718798 0 973300 -20.719162 -20.719162 -0.10241739 8.8552808 -6.8373134 -2.3252196 -20.719162 0 973400 -20.719175 -20.719175 -0.17683318 -0.33579206 0.02791844 -0.22262591 -20.719175 0 973500 -20.719176 -20.719176 0.0031192981 0.0036281012 0.0052341264 0.00049566682 -20.719176 0 973600 -20.719176 -20.719176 -0.00016732962 7.6227913e-05 0.0017053052 -0.0022835219 -20.719176 0 973700 -20.719176 -20.719176 -0.0010295583 -0.00082919885 -0.00065083689 -0.0016086393 -20.719176 0 973800 -20.719176 -20.719176 -0.00038117202 -0.00029497559 -0.00017869229 -0.00066984818 -20.719176 0 973900 -20.719176 -20.719176 -2.9403516e-05 -2.5518948e-05 -1.9372238e-05 -4.3319363e-05 -20.719176 0 973959 -20.719176 -20.719176 -2.1051079e-08 -4.7642567e-07 3.0132341e-07 1.1194902e-07 -20.719176 0 Loop time of 1.54102 on 1 procs for 706 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7187976611 -20.71917551 -20.71917551 Force two-norm initial, final = 0.118518 1.94116e-08 Force max component initial, final = 0.10405 5.0655e-09 Final line search alpha, max atom move = 0.5 2.53275e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2949 | 1.2949 | 1.2949 | 0.0 | 84.03 Neigh | 0.027642 | 0.027642 | 0.027642 | 0.0 | 1.79 Comm | 0.042736 | 0.042736 | 0.042736 | 0.0 | 2.77 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.06 Other | | 0.1747 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54337 ave 54337 max 54337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54337 Ave neighs/atom = 468.422 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 : 973959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973959 -20.712936 -20.712936 25.256274 -16.564943 23.789067 68.544699 -20.712936 0 974000 -20.713192 -20.713192 3.3612378 4.0368708 6.5626452 -0.51580251 -20.713192 0 974100 -20.713201 -20.713201 -0.25676117 -0.19680445 -0.90537906 0.3319 -20.713201 0 974200 -20.713202 -20.713202 -0.1997507 -0.03473879 -0.4528789 -0.11163441 -20.713202 0 974300 -20.713202 -20.713202 0.070664635 0.10307362 -0.063586542 0.17250682 -20.713202 0 974400 -20.713202 -20.713202 -0.0019825724 0.0087382125 -0.0087379803 -0.0059479495 -20.713202 0 974500 -20.713202 -20.713202 0.0011035648 0.00096365613 0.002908518 -0.00056147961 -20.713202 0 974600 -20.713202 -20.713202 -0.00012637837 -0.00022571301 -3.206719e-05 -0.00012135491 -20.713202 0 974665 -20.713202 -20.713202 -2.9059938e-08 -1.4739361e-07 -1.0336665e-07 1.6358044e-07 -20.713202 0 Loop time of 1.70038 on 1 procs for 706 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7129362822 -20.7132020502 -20.7132020502 Force two-norm initial, final = 0.0979666 3.66028e-09 Force max component initial, final = 0.0872516 1.00357e-09 Final line search alpha, max atom move = 0.5 5.01786e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3394 | 1.3394 | 1.3394 | 0.0 | 78.77 Neigh | 0.057136 | 0.057136 | 0.057136 | 0.0 | 3.36 Comm | 0.064722 | 0.064722 | 0.064722 | 0.0 | 3.81 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.05 Other | | 0.2381 | | | 14.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54329 ave 54329 max 54329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54329 Ave neighs/atom = 468.353 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 : 974665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974665 -20.708615 -20.708615 18.551166 -11.743865 16.624992 50.772371 -20.708615 0 974700 -20.708752 -20.708752 -1.0092539 -3.6314799 0.31006477 0.29365341 -20.708752 0 974800 -20.708762 -20.708762 0.40779178 0.28106861 0.77955443 0.1627523 -20.708762 0 974900 -20.708762 -20.708762 0.0070262578 0.085305661 0.052720598 -0.11694749 -20.708762 0 975000 -20.708762 -20.708762 0.00035693373 -0.001469846 0.0021981388 0.00034250836 -20.708762 0 975100 -20.708762 -20.708762 0.00058576106 0.00028979406 0.00089215066 0.00057533845 -20.708762 0 975156 -20.708762 -20.708762 -1.8574399e-06 -1.4719606e-06 3.1944052e-07 -4.4197996e-06 -20.708762 0 Loop time of 0.932593 on 1 procs for 491 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7086145315 -20.7087623618 -20.7087623618 Force two-norm initial, final = 0.0720567 8.89835e-09 Force max component initial, final = 0.0646423 5.62707e-09 Final line search alpha, max atom move = 0.5 2.81354e-09 Iterations, force evaluations = 491 981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78988 | 0.78988 | 0.78988 | 0.0 | 84.70 Neigh | 0.013149 | 0.013149 | 0.013149 | 0.0 | 1.41 Comm | 0.027855 | 0.027855 | 0.027855 | 0.0 | 2.99 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.06 Other | | 0.101 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54318 ave 54318 max 54318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54318 Ave neighs/atom = 468.259 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 : 975156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975156 -20.705995 -20.705995 11.25642 -7.3607563 10.209648 30.920367 -20.705995 0 975200 -20.706051 -20.706051 -0.43371567 -0.5030947 -0.41850541 -0.37954689 -20.706051 0 975300 -20.706053 -20.706053 0.1049401 0.33181416 -0.21735005 0.20035618 -20.706053 0 975400 -20.706053 -20.706053 0.012000442 0.023202021 0.0032223224 0.0095769818 -20.706053 0 975500 -20.706053 -20.706053 0.031652287 0.023937034 0.10071959 -0.029699759 -20.706053 0 975600 -20.706053 -20.706053 0.0052921054 0.018986507 -0.0016948912 -0.0014153001 -20.706053 0 975700 -20.706053 -20.706053 0.0001452967 -0.00057705582 -0.00011902509 0.001131971 -20.706053 0 975800 -20.706053 -20.706053 -0.00029038495 -0.00049184611 0.00011042448 -0.00048973321 -20.706053 0 975900 -20.706053 -20.706053 -2.860339e-05 -1.6352412e-05 -2.6295088e-05 -4.3162671e-05 -20.706053 0 975927 -20.706053 -20.706053 -3.4905925e-06 1.0034709e-06 -2.6251751e-06 -8.8500732e-06 -20.706053 0 Loop time of 1.46926 on 1 procs for 771 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7059954127 -20.7060527868 -20.7060527868 Force two-norm initial, final = 0.0440049 2.78505e-08 Force max component initial, final = 0.0393733 1.12693e-08 Final line search alpha, max atom move = 1 1.12693e-08 Iterations, force evaluations = 771 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2721 | 1.2721 | 1.2721 | 0.0 | 86.58 Neigh | 0.0078394 | 0.0078394 | 0.0078394 | 0.0 | 0.53 Comm | 0.044332 | 0.044332 | 0.044332 | 0.0 | 3.02 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.06 Other | | 0.1439 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54329 ave 54329 max 54329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54329 Ave neighs/atom = 468.353 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 : 975927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975927 -20.705145 -20.705145 3.7691205 -2.2612835 3.2148674 10.353778 -20.705145 0 976000 -20.705153 -20.705153 -0.016766295 0.042613208 -0.056286503 -0.036625591 -20.705153 0 976100 -20.705153 -20.705153 -0.035818043 -0.046027448 0.063752183 -0.12517886 -20.705153 0 976200 -20.705153 -20.705153 -1.3074922e-05 -5.0222842e-05 -1.3266245e-05 2.426432e-05 -20.705153 0 976300 -20.705153 -20.705153 2.2940762e-06 4.5374715e-06 -7.2710584e-07 3.071863e-06 -20.705153 0 976373 -20.705153 -20.705153 -4.7625092e-07 -3.1526753e-07 -3.0646973e-07 -8.070155e-07 -20.705153 0 Loop time of 0.70868 on 1 procs for 446 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.705144847 -20.7051530533 -20.7051530533 Force two-norm initial, final = 0.0147446 1.18153e-09 Force max component initial, final = 0.0131856 1.02773e-09 Final line search alpha, max atom move = 1 1.02773e-09 Iterations, force evaluations = 446 891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60185 | 0.60185 | 0.60185 | 0.0 | 84.93 Neigh | 0.0036049 | 0.0036049 | 0.0036049 | 0.0 | 0.51 Comm | 0.025665 | 0.025665 | 0.025665 | 0.0 | 3.62 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.07 Other | | 0.07696 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54297 ave 54297 max 54297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54297 Ave neighs/atom = 468.078 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976373 -20.706079 -20.706079 -3.6632826 1.8668944 -2.7645571 -10.092185 -20.706079 0 976400 -20.706086 -20.706086 -1.2418798 -1.1810443 -0.5709714 -1.9736237 -20.706086 0 976500 -20.706087 -20.706087 -0.48849964 -0.32964631 -0.6072608 -0.5285918 -20.706087 0 976600 -20.706087 -20.706087 0.062678716 -0.14464525 0.036841643 0.29583976 -20.706087 0 976700 -20.706087 -20.706087 0.090427811 0.099318466 0.21479207 -0.042827105 -20.706087 0 976800 -20.706087 -20.706087 -0.00069249763 0.022130048 -0.012658209 -0.011549332 -20.706087 0 976900 -20.706087 -20.706087 0.00010200224 -0.0012722642 -0.00057285031 0.0021511213 -20.706087 0 977000 -20.706087 -20.706087 -3.7556067e-07 4.0044827e-08 3.7781371e-06 -4.9448639e-06 -20.706087 0 977011 -20.706087 -20.706087 5.760122e-07 9.2147886e-07 6.3799006e-06 -5.5733429e-06 -20.706087 0 Loop time of 1.13816 on 1 procs for 638 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7060789248 -20.706086918 -20.706086918 Force two-norm initial, final = 0.0141535 1.39001e-08 Force max component initial, final = 0.0128528 8.12484e-09 Final line search alpha, max atom move = 1 8.12484e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98482 | 0.98482 | 0.98482 | 0.0 | 86.53 Neigh | 0.0026579 | 0.0026579 | 0.0026579 | 0.0 | 0.23 Comm | 0.049573 | 0.049573 | 0.049573 | 0.0 | 4.36 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.06 Other | | 0.1002 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54295 ave 54295 max 54295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54295 Ave neighs/atom = 468.06 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 : 977011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977011 -20.708773 -20.708773 -10.79802 7.0292801 -9.4705587 -29.952782 -20.708773 0 977100 -20.708828 -20.708828 0.38350706 0.81890026 -0.36040194 0.69202285 -20.708828 0 977200 -20.708828 -20.708828 0.15738036 0.21261204 0.15139289 0.10813616 -20.708828 0 977300 -20.708828 -20.708828 0.019260591 0.0019672425 0.057757698 -0.0019431661 -20.708828 0 977400 -20.708828 -20.708828 -0.00038326356 0.0046687329 -0.0037158943 -0.0021026293 -20.708828 0 977500 -20.708828 -20.708828 -5.5341645e-05 0.00010877945 -0.00020282151 -7.1982874e-05 -20.708828 0 977600 -20.708828 -20.708828 2.5950781e-05 2.4099274e-05 1.575114e-05 3.8001929e-05 -20.708828 0 977630 -20.708828 -20.708828 -2.5668145e-06 -4.715905e-05 2.2770801e-05 1.6687805e-05 -20.708828 0 Loop time of 1.91851 on 1 procs for 619 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7087734596 -20.7088279319 -20.7088279319 Force two-norm initial, final = 0.0423933 7.12901e-08 Force max component initial, final = 0.038145 6.00498e-08 Final line search alpha, max atom move = 1 6.00498e-08 Iterations, force evaluations = 619 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6861 | 1.6861 | 1.6861 | 0.0 | 87.89 Neigh | 0.010064 | 0.010064 | 0.010064 | 0.0 | 0.52 Comm | 0.060912 | 0.060912 | 0.060912 | 0.0 | 3.17 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.04 Other | | 0.1605 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54275 ave 54275 max 54275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54275 Ave neighs/atom = 467.888 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 : 977630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977630 -20.71316 -20.71316 -17.126036 11.317359 -15.383483 -47.311982 -20.71316 0 977700 -20.7133 -20.7133 -0.37906973 -0.44219099 -0.79963209 0.10461388 -20.7133 0 977800 -20.713301 -20.713301 -0.10710323 0.019649161 -0.020963942 -0.31999491 -20.713301 0 977900 -20.713301 -20.713301 0.080066634 0.20539469 0.010813785 0.023991424 -20.713301 0 978000 -20.713301 -20.713301 -0.16625556 -0.20932761 -0.13206088 -0.1573782 -20.713301 0 978100 -20.713301 -20.713301 -0.00065776545 -0.00018952436 -0.00093032236 -0.00085344963 -20.713301 0 978200 -20.713301 -20.713301 0.000231205 0.0010058952 0.00044180786 -0.00075408807 -20.713301 0 978286 -20.713301 -20.713301 4.2483136e-05 -8.0161284e-05 0.00060741758 -0.00039980689 -20.713301 0 Loop time of 1.63753 on 1 procs for 656 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7131601721 -20.7133013333 -20.7133013333 Force two-norm initial, final = 0.0672137 9.52485e-07 Force max component initial, final = 0.0602461 7.73371e-07 Final line search alpha, max atom move = 1 7.73371e-07 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3292 | 1.3292 | 1.3292 | 0.0 | 81.17 Neigh | 0.035456 | 0.035456 | 0.035456 | 0.0 | 2.17 Comm | 0.078063 | 0.078063 | 0.078063 | 0.0 | 4.77 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.04 Other | | 0.194 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54279 ave 54279 max 54279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54279 Ave neighs/atom = 467.922 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 : 978286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978286 -20.719062 -20.719062 -22.898297 15.85884 -21.422127 -63.131604 -20.719062 0 978300 -20.719266 -20.719266 4.5525966 8.608425 6.288883 -1.2395182 -20.719266 0 978400 -20.719309 -20.719309 -1.848113 -3.5570875 -1.3901146 -0.597137 -20.719309 0 978500 -20.71931 -20.71931 -0.52947378 -0.68569499 -0.84152827 -0.061198086 -20.71931 0 978600 -20.719311 -20.719311 -0.066748106 0.30626612 -0.60916648 0.10265605 -20.719311 0 978700 -20.719311 -20.719311 0.018737937 0.016152928 -0.0053123828 0.045373265 -20.719311 0 978800 -20.719311 -20.719311 0.024531434 0.030605702 0.023926009 0.01906259 -20.719311 0 978900 -20.719311 -20.719311 0.00085662082 0.00092275425 0.0035992243 -0.0019521161 -20.719311 0 978992 -20.719311 -20.719311 3.1971412e-07 -1.5709782e-06 1.5764597e-06 9.5366091e-07 -20.719311 0 Loop time of 1.23677 on 1 procs for 706 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7190623072 -20.719311174 -20.719311174 Force two-norm initial, final = 0.0901942 3.63922e-07 Force max component initial, final = 0.0803779 7.55958e-08 Final line search alpha, max atom move = 0.5 3.77979e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0372 | 1.0372 | 1.0372 | 0.0 | 83.87 Neigh | 0.020887 | 0.020887 | 0.020887 | 0.0 | 1.69 Comm | 0.037836 | 0.037836 | 0.037836 | 0.0 | 3.06 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.06 Other | | 0.1399 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54274 ave 54274 max 54274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54274 Ave neighs/atom = 467.879 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 : 978992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978992 -20.726138 -20.726138 -27.566737 19.91219 -27.340136 -75.272263 -20.726138 0 979000 -20.726377 -20.726377 3.1632315 4.0704039 3.9057069 1.5135835 -20.726377 0 979100 -20.72649 -20.72649 0.38724726 0.84638942 -0.95236124 1.2677136 -20.72649 0 979200 -20.726491 -20.726491 -0.33900329 -0.68622498 -0.41432657 0.083541669 -20.726491 0 979300 -20.726491 -20.726491 -0.093412455 -0.30636677 -0.17607689 0.20220629 -20.726491 0 979400 -20.726491 -20.726491 -0.11652914 -0.14462304 -0.018288971 -0.18667541 -20.726491 0 979500 -20.726491 -20.726491 -0.00034764691 -0.002553171 0.00081739567 0.00069283455 -20.726491 0 979593 -20.726491 -20.726491 8.9081202e-06 9.0478059e-06 9.8989487e-05 -8.1312932e-05 -20.726491 0 Loop time of 1.31234 on 1 procs for 601 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7261377964 -20.7264913421 -20.7264913421 Force two-norm initial, final = 0.108474 3.67906e-07 Force max component initial, final = 0.0958158 1.25984e-07 Final line search alpha, max atom move = 1 1.25984e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0691 | 1.0691 | 1.0691 | 0.0 | 81.46 Neigh | 0.033859 | 0.033859 | 0.033859 | 0.0 | 2.58 Comm | 0.045685 | 0.045685 | 0.045685 | 0.0 | 3.48 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.05 Other | | 0.1629 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54279 ave 54279 max 54279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54279 Ave neighs/atom = 467.922 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 : 979593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979593 -20.733776 -20.733776 -29.059503 24.788767 -32.651826 -79.315451 -20.733776 0 979600 -20.734048 -20.734048 -2.7259338 -7.6226329 -6.1067022 5.5515337 -20.734048 0 979700 -20.734176 -20.734176 1.2632406 1.4164535 1.6302238 0.7430445 -20.734176 0 979800 -20.734178 -20.734178 -0.23073749 -0.58892077 -0.29507847 0.19178676 -20.734178 0 979900 -20.734178 -20.734178 0.22464647 0.33512979 0.46197268 -0.12316307 -20.734178 0 980000 -20.734179 -20.734179 0.0576054 0.037444816 -0.031527021 0.1668984 -20.734179 0 980100 -20.734179 -20.734179 -0.00140125 -0.001389984 -0.0034297725 0.0006160064 -20.734179 0 980200 -20.734179 -20.734179 -0.0019779273 -0.0007632144 -0.00055422019 -0.0046163473 -20.734179 0 980300 -20.734179 -20.734179 -0.00047108042 -0.00047198974 -0.00046495294 -0.00047629859 -20.734179 0 980400 -20.734179 -20.734179 3.7261136e-05 4.1211821e-05 4.8206818e-05 2.2364771e-05 -20.734179 0 980500 -20.734179 -20.734179 -2.0515657e-06 3.220848e-06 -5.9004284e-06 -3.4751166e-06 -20.734179 0 980567 -20.734179 -20.734179 -1.092176e-08 -1.1845685e-08 -2.8689102e-09 -1.8050684e-08 -20.734179 0 Loop time of 1.70596 on 1 procs for 974 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7337762169 -20.7341785824 -20.7341785824 Force two-norm initial, final = 0.117219 3.64269e-11 Force max component initial, final = 0.100938 2.29729e-11 Final line search alpha, max atom move = 1 2.29729e-11 Iterations, force evaluations = 974 1945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3795 | 1.3795 | 1.3795 | 0.0 | 80.86 Neigh | 0.044614 | 0.044614 | 0.044614 | 0.0 | 2.62 Comm | 0.085817 | 0.085817 | 0.085817 | 0.0 | 5.03 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.06 Other | | 0.1947 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54321 ave 54321 max 54321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54321 Ave neighs/atom = 468.284 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 : 980567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980567 -20.740929 -20.740929 -26.278333 30.425691 -36.945135 -72.315556 -20.740929 0 980600 -20.741248 -20.741248 1.6770419 1.4055809 -0.072949021 3.698494 -20.741248 0 980700 -20.741271 -20.741271 -1.0464052 -1.9918447 -1.3108109 0.16343988 -20.741271 0 980800 -20.741275 -20.741275 0.04991569 0.41452742 0.17621224 -0.44099259 -20.741275 0 980900 -20.741276 -20.741276 0.20021151 0.45708877 0.20406592 -0.060520151 -20.741276 0 981000 -20.741276 -20.741276 -0.015528872 -0.011720808 -0.027146512 -0.007719295 -20.741276 0 981100 -20.741276 -20.741276 -0.003769992 0.0013767266 -0.0037001458 -0.0089865569 -20.741276 0 981200 -20.741276 -20.741276 0.0013795022 0.007782095 0.0091449609 -0.012788549 -20.741276 0 981300 -20.741276 -20.741276 -0.0055905955 -0.0055680397 -0.005006488 -0.0061972587 -20.741276 0 981400 -20.741276 -20.741276 -0.0012555477 -0.00092675984 -0.0014804852 -0.0013593982 -20.741276 0 981500 -20.741276 -20.741276 -4.0537458e-05 -1.0033691e-05 3.6882692e-06 -0.00011526695 -20.741276 0 981600 -20.741276 -20.741276 -8.0236646e-06 -5.7514913e-08 1.179131e-05 -3.5804789e-05 -20.741276 0 981624 -20.741276 -20.741276 -3.5231332e-09 1.4472951e-08 4.6918837e-08 -7.1961188e-08 -20.741276 0 Loop time of 1.87522 on 1 procs for 1057 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7409294621 -20.741275936 -20.741275936 Force two-norm initial, final = 0.113517 2.80442e-09 Force max component initial, final = 0.092007 6.15858e-10 Final line search alpha, max atom move = 0.5 3.07929e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5847 | 1.5847 | 1.5847 | 0.0 | 84.51 Neigh | 0.019641 | 0.019641 | 0.019641 | 0.0 | 1.05 Comm | 0.073572 | 0.073572 | 0.073572 | 0.0 | 3.92 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.01 Modify | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 0.06 Other | | 0.1958 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54337 ave 54337 max 54337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54337 Ave neighs/atom = 468.422 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 : 981624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981624 -20.746022 -20.746022 -18.356527 35.178102 -39.535964 -50.71172 -20.746022 0 981700 -20.746195 -20.746195 2.8047238 3.4111874 3.4193938 1.5835902 -20.746195 0 981800 -20.746202 -20.746202 -0.67130953 0.01958971 -0.36263941 -1.6708789 -20.746202 0 981900 -20.746203 -20.746203 -0.035889247 0.45575769 0.093774148 -0.65719958 -20.746203 0 982000 -20.746203 -20.746203 0.2596718 0.27510106 0.32305071 0.18086361 -20.746203 0 982100 -20.746203 -20.746203 -0.022474038 -0.013546427 -0.020486763 -0.033388925 -20.746203 0 982200 -20.746203 -20.746203 -0.00031293969 0.0015554069 -0.0078783002 0.0053840742 -20.746203 0 982300 -20.746203 -20.746203 0.0050791995 0.0028941255 0.0083738317 0.0039696413 -20.746203 0 982327 -20.746203 -20.746203 9.6588209e-05 0.00020690688 0.00020436994 -0.0001215122 -20.746203 0 Loop time of 1.16594 on 1 procs for 703 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 = -20.7460220261 -20.7462031173 -20.7462031173 Force two-norm initial, final = 0.0951696 7.86952e-07 Force max component initial, final = 0.0645062 2.63086e-07 Final line search alpha, max atom move = 1 2.63086e-07 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98278 | 0.98278 | 0.98278 | 0.0 | 84.29 Neigh | 0.0062149 | 0.0062149 | 0.0062149 | 0.0 | 0.53 Comm | 0.040681 | 0.040681 | 0.040681 | 0.0 | 3.49 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.07 Other | | 0.1353 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54373 ave 54373 max 54373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54373 Ave neighs/atom = 468.733 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 : 982327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982327 -20.747106 -20.747106 -3.1871708 39.638673 -39.001044 -10.199142 -20.747106 0 982400 -20.747137 -20.747137 -0.10280097 0.10657951 -0.16363442 -0.25134799 -20.747137 0 982500 -20.747138 -20.747138 0.0053869363 -0.036071043 0.21179331 -0.15956146 -20.747138 0 982600 -20.747138 -20.747138 0.0038697032 0.010224962 0.018178876 -0.016794728 -20.747138 0 982700 -20.747138 -20.747138 0.0013361927 0.0022441339 0.0009987925 0.00076565182 -20.747138 0 982800 -20.747138 -20.747138 -0.001059999 -0.0014279054 -0.00054351511 -0.0012085765 -20.747138 0 982900 -20.747138 -20.747138 0.00013110968 0.00014095754 -0.00013625751 0.00038862902 -20.747138 0 982922 -20.747138 -20.747138 0.00036018965 0.00075225459 0.00053705813 -0.00020874378 -20.747138 0 Loop time of 1.1866 on 1 procs for 595 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7471062589 -20.7471375355 -20.7471375355 Force two-norm initial, final = 0.0721991 1.23006e-06 Force max component initial, final = 0.0504135 9.56481e-07 Final line search alpha, max atom move = 1 9.56481e-07 Iterations, force evaluations = 595 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0121 | 1.0121 | 1.0121 | 0.0 | 85.30 Neigh | 0.0070951 | 0.0070951 | 0.0070951 | 0.0 | 0.60 Comm | 0.033342 | 0.033342 | 0.033342 | 0.0 | 2.81 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.06 Other | | 0.1332 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54349 ave 54349 max 54349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54349 Ave neighs/atom = 468.526 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 : 982922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982922 -20.742559 -20.742559 18.146759 41.186925 -34.949624 48.202976 -20.742559 0 983000 -20.742721 -20.742721 -0.025408699 -0.24115811 1.7235906 -1.5586585 -20.742721 0 983100 -20.742722 -20.742722 -0.41473384 -0.78633368 0.33646561 -0.79433345 -20.742722 0 983200 -20.742722 -20.742722 0.039158135 0.054979932 -0.067005442 0.12949991 -20.742722 0 983300 -20.742722 -20.742722 0.00038718045 -0.0031031614 -0.00085143592 0.0051161386 -20.742722 0 983400 -20.742722 -20.742722 -0.00036578242 -0.00096620082 0.0003275936 -0.00045874004 -20.742722 0 983500 -20.742722 -20.742722 -0.00010714918 -9.3942842e-05 -0.00025013903 2.2634334e-05 -20.742722 0 983600 -20.742722 -20.742722 -1.5182709e-05 3.1837807e-07 -1.1116114e-05 -3.475039e-05 -20.742722 0 983628 -20.742722 -20.742722 1.0906005e-08 9.5975315e-07 -1.1544221e-06 2.2738697e-07 -20.742722 0 Loop time of 1.05305 on 1 procs for 706 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 = -20.7425585094 -20.7427223401 -20.7427223401 Force two-norm initial, final = 0.0940189 1.099e-08 Force max component initial, final = 0.0613043 2.32682e-09 Final line search alpha, max atom move = 0.5 1.16341e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88956 | 0.88956 | 0.88956 | 0.0 | 84.47 Neigh | 0.016977 | 0.016977 | 0.016977 | 0.0 | 1.61 Comm | 0.037488 | 0.037488 | 0.037488 | 0.0 | 3.56 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.07 Other | | 0.1081 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54540 ave 54540 max 54540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54540 Ave neighs/atom = 470.172 Neighbor list builds = 15 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 : 983628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983628 -20.732117 -20.732117 40.910583 38.280755 -28.04324 112.49423 -20.732117 0 983700 -20.732842 -20.732842 2.2991839 -1.3256221 4.7405417 3.4826323 -20.732842 0 983800 -20.732851 -20.732851 0.0059116942 0.16551804 0.15507759 -0.30286055 -20.732851 0 983900 -20.732852 -20.732852 -0.025028381 0.018147118 -0.048231273 -0.045000989 -20.732852 0 984000 -20.732852 -20.732852 0.00014254578 0.0012130965 -0.00032672023 -0.00045873896 -20.732852 0 984100 -20.732852 -20.732852 -0.00030291821 0.0030567864 -0.002192994 -0.001772547 -20.732852 0 984200 -20.732852 -20.732852 -6.8073101e-05 0.00039763969 -0.00025648777 -0.00034537122 -20.732852 0 984300 -20.732852 -20.732852 -1.3154735e-05 2.1195338e-05 -1.3927138e-05 -4.6732403e-05 -20.732852 0 984334 -20.732852 -20.732852 -1.3209589e-08 4.5603145e-07 -2.3983402e-07 -2.5582621e-07 -20.732852 0 Loop time of 1.66178 on 1 procs for 706 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7321170711 -20.7328518 -20.7328518 Force two-norm initial, final = 0.160969 1.93663e-08 Force max component initial, final = 0.143089 4.67768e-09 Final line search alpha, max atom move = 0.5 2.33884e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4382 | 1.4382 | 1.4382 | 0.0 | 86.55 Neigh | 0.028692 | 0.028692 | 0.028692 | 0.0 | 1.73 Comm | 0.038825 | 0.038825 | 0.038825 | 0.0 | 2.34 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.05 Other | | 0.1551 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54500 ave 54500 max 54500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54500 Ave neighs/atom = 469.828 Neighbor list builds = 27 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 : 984334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984334 -20.717279 -20.717279 60.827835 31.728969 -19.600201 170.35474 -20.717279 0 984400 -20.718793 -20.718793 -1.7289966 -2.0742046 -0.42022037 -2.6925649 -20.718793 0 984500 -20.718812 -20.718812 0.022203046 0.14560496 0.093790449 -0.17278627 -20.718812 0 984600 -20.718812 -20.718812 -0.14870152 -0.13911338 -0.15058555 -0.15640562 -20.718812 0 984700 -20.718812 -20.718812 -0.08705813 -0.14700096 -0.13036312 0.016189694 -20.718812 0 984795 -20.718812 -20.718812 6.0017887e-05 -4.4641081e-05 0.00023990383 -1.5209082e-05 -20.718812 0 Loop time of 0.907473 on 1 procs for 461 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7172786467 -20.7188120889 -20.7188120889 Force two-norm initial, final = 0.230516 1.25544e-06 Force max component initial, final = 0.216752 3.0541e-07 Final line search alpha, max atom move = 0.5 1.52705e-07 Iterations, force evaluations = 461 921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72093 | 0.72093 | 0.72093 | 0.0 | 79.44 Neigh | 0.061152 | 0.061152 | 0.061152 | 0.0 | 6.74 Comm | 0.025571 | 0.025571 | 0.025571 | 0.0 | 2.82 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.05 Other | | 0.09926 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54468 ave 54468 max 54468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54468 Ave neighs/atom = 469.552 Neighbor list builds = 37 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984795 -20.700397 -20.700397 71.426466 21.362416 -12.43077 205.34775 -20.700397 0 984800 -20.701745 -20.701745 -141.53768 -116.06967 -145.03117 -163.51219 -20.701745 0 984900 -20.702527 -20.702527 1.7091057 -0.49374988 3.0363502 2.5847168 -20.702527 0 985000 -20.702531 -20.702531 0.36857253 0.92197623 -0.017119065 0.20086044 -20.702531 0 985100 -20.702531 -20.702531 -0.4386859 -0.41265442 -0.054527424 -0.84887587 -20.702531 0 985200 -20.702531 -20.702531 -0.081115905 -0.078543275 -0.058498745 -0.1063057 -20.702531 0 985300 -20.702531 -20.702531 -0.00089439793 -0.0012111 -0.0017468876 0.00027479382 -20.702531 0 985354 -20.702531 -20.702531 -0.0010526497 -0.0011914934 -0.0017232501 -0.00024320573 -20.702531 0 Loop time of 1.13259 on 1 procs for 559 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7003969373 -20.7025310845 -20.7025310845 Force two-norm initial, final = 0.273679 2.98669e-06 Force max component initial, final = 0.261397 2.19485e-06 Final line search alpha, max atom move = 1 2.19485e-06 Iterations, force evaluations = 559 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88989 | 0.88989 | 0.88989 | 0.0 | 78.57 Neigh | 0.11687 | 0.11687 | 0.11687 | 0.0 | 10.32 Comm | 0.046238 | 0.046238 | 0.046238 | 0.0 | 4.08 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.05 Other | | 0.07888 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54457 ave 54457 max 54457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54457 Ave neighs/atom = 469.457 Neighbor list builds = 51 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 : 985354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985354 -20.683417 -20.683417 74.97041 11.630716 -6.8502001 220.13071 -20.683417 0 985400 -20.685646 -20.685646 -6.711375 -10.168244 -4.1089098 -5.8569714 -20.685646 0 985500 -20.685774 -20.685774 0.65235416 0.80933803 -0.57192369 1.7196481 -20.685774 0 985600 -20.685775 -20.685775 0.14285771 -0.32980629 0.34595711 0.4124223 -20.685775 0 985700 -20.685775 -20.685775 0.010210722 -0.0016328138 0.036013988 -0.0037490096 -20.685775 0 985800 -20.685775 -20.685775 0.0028391767 0.0013625551 0.0037461226 0.0034088524 -20.685775 0 985900 -20.685775 -20.685775 0.00012851627 0.00022307516 0.00034429877 -0.00018182513 -20.685775 0 986000 -20.685775 -20.685775 -2.8878657e-05 5.3131904e-05 -8.909628e-05 -5.0671596e-05 -20.685775 0 986100 -20.685775 -20.685775 -2.4269273e-06 -6.0684757e-07 -3.4466759e-06 -3.2272583e-06 -20.685775 0 986191 -20.685775 -20.685775 -1.7476672e-07 3.7875784e-07 -6.2189398e-07 -2.8116403e-07 -20.685775 0 Loop time of 1.75714 on 1 procs for 837 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6834169144 -20.6857747972 -20.6857747972 Force two-norm initial, final = 0.291718 1.14753e-09 Force max component initial, final = 0.280371 7.9253e-10 Final line search alpha, max atom move = 1 7.9253e-10 Iterations, force evaluations = 837 1671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5009 | 1.5009 | 1.5009 | 0.0 | 85.42 Neigh | 0.058626 | 0.058626 | 0.058626 | 0.0 | 3.34 Comm | 0.044052 | 0.044052 | 0.044052 | 0.0 | 2.51 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.05 Other | | 0.1525 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54461 ave 54461 max 54461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54461 Ave neighs/atom = 469.491 Neighbor list builds = 45 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986191 -20.667502 -20.667502 72.870374 4.1124806 -3.1426893 217.64133 -20.667502 0 986200 -20.669254 -20.669254 -23.357207 -103.27446 -62.777413 95.980249 -20.669254 0 986300 -20.669738 -20.669738 -1.1489297 3.3081254 4.7041243 -11.459039 -20.669738 0 986400 -20.669752 -20.669752 -0.55059696 -1.0662312 0.18847184 -0.77403157 -20.669752 0 986500 -20.669753 -20.669753 -0.034572349 0.38853809 -0.093131559 -0.39912358 -20.669753 0 986600 -20.669754 -20.669754 0.061784181 0.13223079 0.036546806 0.01657495 -20.669754 0 986700 -20.669754 -20.669754 -0.0032849594 -0.0067146551 -0.0031636989 2.347581e-05 -20.669754 0 986800 -20.669754 -20.669754 -0.0010080104 0.0019308198 -0.0020064287 -0.0029484222 -20.669754 0 986900 -20.669754 -20.669754 2.1447645e-06 -6.102152e-06 -2.2584098e-06 1.4794855e-05 -20.669754 0 986969 -20.669754 -20.669754 5.4907356e-06 7.2017288e-06 6.5664578e-06 2.7040202e-06 -20.669754 0 Loop time of 1.55279 on 1 procs for 778 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6675024128 -20.6697535217 -20.6697535217 Force two-norm initial, final = 0.287783 2.31106e-08 Force max component initial, final = 0.277368 9.18474e-09 Final line search alpha, max atom move = 1 9.18474e-09 Iterations, force evaluations = 778 1555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2492 | 1.2492 | 1.2492 | 0.0 | 80.45 Neigh | 0.12207 | 0.12207 | 0.12207 | 0.0 | 7.86 Comm | 0.04611 | 0.04611 | 0.04611 | 0.0 | 2.97 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.05 Other | | 0.1344 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54417 ave 54417 max 54417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54417 Ave neighs/atom = 469.112 Neighbor list builds = 45 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 : 986969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986969 -20.653206 -20.653206 66.631688 -2.0204843 -0.99078971 202.90634 -20.653206 0 987000 -20.655015 -20.655015 -38.672978 -49.586339 -16.337699 -50.094897 -20.655015 0 987100 -20.655149 -20.655149 -1.7939174 -2.9653235 -3.0764341 0.6600053 -20.655149 0 987200 -20.655151 -20.655151 -0.23837495 0.10603094 -0.55523742 -0.26591837 -20.655151 0 987300 -20.655151 -20.655151 0.039630483 -0.18827112 0.08055556 0.22660701 -20.655151 0 987400 -20.655151 -20.655151 0.001666176 -0.0011015771 0.0057745445 0.00032556066 -20.655151 0 987500 -20.655151 -20.655151 -0.00071233926 -0.00076575285 -0.00060601383 -0.00076525111 -20.655151 0 987600 -20.655151 -20.655151 5.9777358e-06 1.0499647e-07 -3.359671e-06 2.1187882e-05 -20.655151 0 987700 -20.655151 -20.655151 -7.1868506e-06 -8.7557441e-06 -5.049679e-06 -7.7551287e-06 -20.655151 0 987800 -20.655151 -20.655151 -4.1766289e-06 -1.9199799e-06 -6.4685882e-06 -4.1413185e-06 -20.655151 0 987900 -20.655151 -20.655151 -1.0961801e-07 -1.2403696e-07 -6.4489705e-08 -1.4032735e-07 -20.655151 0 988000 -20.655151 -20.655151 -3.6782106e-08 -4.9249799e-08 -1.1929094e-08 -4.9167425e-08 -20.655151 0 988031 -20.655151 -20.655151 1.1828821e-10 7.2758676e-10 8.7709388e-10 -1.249816e-09 -20.655151 0 Loop time of 2.69847 on 1 procs for 1062 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6532055355 -20.6551511069 -20.6551511069 Force two-norm initial, final = 0.268139 5.31241e-12 Force max component initial, final = 0.258748 1.59372e-12 Final line search alpha, max atom move = 1 1.59372e-12 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2744 | 2.2744 | 2.2744 | 0.0 | 84.28 Neigh | 0.066316 | 0.066316 | 0.066316 | 0.0 | 2.46 Comm | 0.10461 | 0.10461 | 0.10461 | 0.0 | 3.88 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0011947 | 0.0011947 | 0.0011947 | 0.0 | 0.04 Other | | 0.2517 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54399 ave 54399 max 54399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54399 Ave neighs/atom = 468.957 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 : 988031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988031 -20.64071 -20.64071 59.209243 -5.217863 -0.049880934 182.89547 -20.64071 0 988100 -20.642266 -20.642266 -1.5431151 -2.289959 -1.6689575 -0.6704287 -20.642266 0 988200 -20.642281 -20.642281 0.14023128 0.27798597 0.19667267 -0.05396479 -20.642281 0 988300 -20.642282 -20.642282 -0.0069907695 -0.076872209 0.028599408 0.027300493 -20.642282 0 988400 -20.642282 -20.642282 -0.22502596 -0.11767377 -0.16214218 -0.39526194 -20.642282 0 988500 -20.642282 -20.642282 -0.018286664 -0.075194771 -0.056563485 0.076898262 -20.642282 0 988600 -20.642282 -20.642282 0.0043633225 0.0048184947 0.0054305321 0.0028409407 -20.642282 0 988700 -20.642282 -20.642282 -0.00015831777 -7.5904834e-05 -6.5537191e-05 -0.00033351128 -20.642282 0 988747 -20.642282 -20.642282 -4.7587069e-07 1.8464459e-07 5.1365306e-08 -1.663622e-06 -20.642282 0 Loop time of 1.35792 on 1 procs for 716 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6407104243 -20.6422816558 -20.6422816558 Force two-norm initial, final = 0.241624 5.0699e-08 Force max component initial, final = 0.233367 1.05907e-08 Final line search alpha, max atom move = 0.5 5.29536e-09 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0968 | 1.0968 | 1.0968 | 0.0 | 80.77 Neigh | 0.05955 | 0.05955 | 0.05955 | 0.0 | 4.39 Comm | 0.049984 | 0.049984 | 0.049984 | 0.0 | 3.68 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.06 Other | | 0.1506 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54339 ave 54339 max 54339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54339 Ave neighs/atom = 468.44 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 : 988747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988747 -20.644322 -20.644322 -8.5513246 -1.8849811 2.7776354 -26.546628 -20.644322 0 988800 -20.644358 -20.644358 0.5407167 0.26474231 1.3655835 -0.008175678 -20.644358 0 988900 -20.644361 -20.644361 -0.064896784 -0.051682068 -0.083469711 -0.059538574 -20.644361 0 989000 -20.644361 -20.644361 -0.014664571 -0.0084169033 -0.028791121 -0.0067856878 -20.644361 0 989100 -20.644361 -20.644361 0.0046482897 -0.0060361485 0.0065305381 0.01345048 -20.644361 0 989138 -20.644361 -20.644361 -6.6927618e-05 -4.0994669e-05 -6.896042e-05 -9.0827764e-05 -20.644361 0 Loop time of 0.778766 on 1 procs for 391 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6443220138 -20.6443608081 -20.6443608081 Force two-norm initial, final = 0.0353104 1.71526e-07 Force max component initial, final = 0.0338907 1.15955e-07 Final line search alpha, max atom move = 1 1.15955e-07 Iterations, force evaluations = 391 781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67652 | 0.67652 | 0.67652 | 0.0 | 86.87 Neigh | 0.0071554 | 0.0071554 | 0.0071554 | 0.0 | 0.92 Comm | 0.023335 | 0.023335 | 0.023335 | 0.0 | 3.00 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.06 Other | | 0.07116 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54319 ave 54319 max 54319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54319 Ave neighs/atom = 468.267 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 : 989138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989138 -20.632096 -20.632096 50.795559 -7.5878294 0.85936141 159.11514 -20.632096 0 989200 -20.633267 -20.633267 -0.0057257234 0.40964209 -0.74225143 0.31543217 -20.633267 0 989300 -20.633292 -20.633292 0.42790793 0.41619615 0.54722852 0.32029912 -20.633292 0 989400 -20.633293 -20.633293 -0.065950367 -0.098102352 -0.090606834 -0.0091419157 -20.633293 0 989500 -20.633293 -20.633293 0.16814373 0.13392698 0.22207028 0.14843394 -20.633293 0 989600 -20.633293 -20.633293 0.0020019787 0.0024551192 0.0032613492 0.00028946777 -20.633293 0 Loop time of 1.12058 on 1 procs for 462 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6320963115 -20.6332930439 -20.6332930439 Force two-norm initial, final = 0.21027 6.03957e-06 Force max component initial, final = 0.203116 4.16502e-06 Final line search alpha, max atom move = 1 4.16502e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95982 | 0.95982 | 0.95982 | 0.0 | 85.65 Neigh | 0.023873 | 0.023873 | 0.023873 | 0.0 | 2.13 Comm | 0.027925 | 0.027925 | 0.027925 | 0.0 | 2.49 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.05 Other | | 0.1083 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54298 ave 54298 max 54298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54298 Ave neighs/atom = 468.086 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 : 989600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989600 -20.623139 -20.623139 42.219466 -8.7327914 1.1540985 134.23709 -20.623139 0 989700 -20.624001 -20.624001 3.3649336 2.7577172 6.0655798 1.2715039 -20.624001 0 989800 -20.624003 -20.624003 0.2431826 0.24284835 0.2069341 0.27976536 -20.624003 0 989900 -20.624003 -20.624003 -0.0030048668 0.003493946 -0.005087544 -0.0074210025 -20.624003 0 990000 -20.624003 -20.624003 -0.01254863 -0.012672748 -0.01308864 -0.011884503 -20.624003 0 990100 -20.624003 -20.624003 0.0058355103 0.0037740138 0.0042336382 0.009498879 -20.624003 0 990200 -20.624003 -20.624003 -0.00067882721 0.00024998263 0.00016053345 -0.0024469977 -20.624003 0 990300 -20.624003 -20.624003 -0.00021430114 -0.00069629467 -0.00072092862 0.00077431988 -20.624003 0 990397 -20.624003 -20.624003 0.00015878092 0.00018746875 0.00041921399 -0.00013033997 -20.624003 0 Loop time of 2.02018 on 1 procs for 797 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6231394252 -20.6240029393 -20.6240029393 Force two-norm initial, final = 0.177563 6.35274e-07 Force max component initial, final = 0.171441 5.35599e-07 Final line search alpha, max atom move = 1 5.35599e-07 Iterations, force evaluations = 797 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6693 | 1.6693 | 1.6693 | 0.0 | 82.63 Neigh | 0.098817 | 0.098817 | 0.098817 | 0.0 | 4.89 Comm | 0.048096 | 0.048096 | 0.048096 | 0.0 | 2.38 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.05 Other | | 0.2028 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54274 ave 54274 max 54274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54274 Ave neighs/atom = 467.879 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 : 990397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990397 -20.615837 -20.615837 34.351688 -8.3697424 1.4757271 109.94908 -20.615837 0 990400 -20.615906 -20.615906 36.136762 13.192743 9.1434783 86.074064 -20.615906 0 990500 -20.61642 -20.61642 1.4666245 1.7492877 0.59320343 2.0573825 -20.61642 0 990600 -20.616424 -20.616424 -0.36299277 -0.098434637 -0.7962381 -0.19430557 -20.616424 0 990700 -20.616425 -20.616425 -0.14395477 0.5705048 -0.67796727 -0.32440184 -20.616425 0 990800 -20.616426 -20.616426 -0.012228276 0.004660524 -0.094033604 0.052688252 -20.616426 0 990900 -20.616426 -20.616426 -0.011314159 -0.0031658666 -0.0082884622 -0.022488147 -20.616426 0 991000 -20.616426 -20.616426 0.043964355 0.040870155 0.046162149 0.044860762 -20.616426 0 991100 -20.616426 -20.616426 0.0023622219 0.017428873 -0.023559256 0.013217049 -20.616426 0 991173 -20.616426 -20.616426 -1.5645817e-05 -1.8912297e-05 -1.6199575e-05 -1.1825578e-05 -20.616426 0 Loop time of 1.15034 on 1 procs for 776 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 = -20.6158368953 -20.6164255426 -20.6164255426 Force two-norm initial, final = 0.145538 7.74278e-08 Force max component initial, final = 0.14048 2.41733e-08 Final line search alpha, max atom move = 0.5 1.20866e-08 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96599 | 0.96599 | 0.96599 | 0.0 | 83.97 Neigh | 0.026621 | 0.026621 | 0.026621 | 0.0 | 2.31 Comm | 0.041211 | 0.041211 | 0.041211 | 0.0 | 3.58 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.07 Other | | 0.1155 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54282 ave 54282 max 54282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54282 Ave neighs/atom = 467.948 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991173 -20.610117 -20.610117 26.762251 -7.4759207 1.2700271 86.492646 -20.610117 0 991200 -20.610456 -20.610456 -2.1338798 -5.8959245 -3.443836 2.938121 -20.610456 0 991300 -20.610485 -20.610485 -0.88042892 -0.94881207 -0.34675996 -1.3457147 -20.610485 0 991400 -20.610486 -20.610486 -0.050131594 -0.059534138 0.012154785 -0.10301543 -20.610486 0 991500 -20.610486 -20.610486 -0.030150603 -0.052189245 -0.061321708 0.023059145 -20.610486 0 991600 -20.610486 -20.610486 0.0065821845 0.0024293644 0.0097175549 0.0075996343 -20.610486 0 991700 -20.610486 -20.610486 0.00024372121 -0.00079019737 -0.00027494733 0.0017963083 -20.610486 0 991800 -20.610486 -20.610486 7.1171638e-06 6.2245964e-06 6.694467e-07 1.4457448e-05 -20.610486 0 991900 -20.610486 -20.610486 1.3356352e-06 7.9723708e-07 1.3664875e-06 1.8431809e-06 -20.610486 0 992000 -20.610486 -20.610486 -2.1435104e-07 -3.692598e-07 -1.8645649e-08 -2.5514766e-07 -20.610486 0 992100 -20.610486 -20.610486 2.8462821e-08 2.8358603e-08 2.5065087e-08 3.1964774e-08 -20.610486 0 992200 -20.610486 -20.610486 -2.0533542e-08 -1.3792321e-08 -2.3612226e-08 -2.4196078e-08 -20.610486 0 992222 -20.610486 -20.610486 -4.9263591e-09 -1.8122481e-08 5.1021238e-10 2.8331913e-09 -20.610486 0 Loop time of 2.67122 on 1 procs for 1049 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6101165642 -20.6104856111 -20.6104856111 Force two-norm initial, final = 0.11456 2.57326e-11 Force max component initial, final = 0.110549 2.31701e-11 Final line search alpha, max atom move = 1 2.31701e-11 Iterations, force evaluations = 1049 2097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2128 | 2.2128 | 2.2128 | 0.0 | 82.84 Neigh | 0.030894 | 0.030894 | 0.030894 | 0.0 | 1.16 Comm | 0.083404 | 0.083404 | 0.083404 | 0.0 | 3.12 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.04 Other | | 0.3427 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54213 ave 54213 max 54213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54213 Ave neighs/atom = 467.353 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 : 992222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992222 -20.6059 -20.6059 19.293443 -5.9704571 0.49549971 63.355286 -20.6059 0 992300 -20.606097 -20.606097 1.1152895 0.84115009 2.2758645 0.22885394 -20.606097 0 992400 -20.606101 -20.606101 0.49030811 0.67454816 0.019205384 0.7771708 -20.606101 0 992500 -20.606102 -20.606102 0.10198327 -0.71294253 0.52031276 0.49857956 -20.606102 0 992600 -20.606103 -20.606103 0.062013679 -0.092187037 0.34078342 -0.062555348 -20.606103 0 992700 -20.606103 -20.606103 0.018977884 0.078016585 -0.060827335 0.039744404 -20.606103 0 992800 -20.606103 -20.606103 -0.000774975 0.00049183266 -0.0018222678 -0.00099448992 -20.606103 0 992900 -20.606103 -20.606103 4.7725135e-05 -0.00042326542 0.00090051728 -0.00033407645 -20.606103 0 992952 -20.606103 -20.606103 -1.0243616e-05 4.1441124e-05 -3.2487095e-05 -3.9684878e-05 -20.606103 0 Loop time of 1.74949 on 1 procs for 730 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6058998894 -20.6061027895 -20.6061027895 Force two-norm initial, final = 0.0839837 8.97695e-08 Force max component initial, final = 0.0809993 5.29942e-08 Final line search alpha, max atom move = 1 5.29942e-08 Iterations, force evaluations = 730 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5406 | 1.5406 | 1.5406 | 0.0 | 88.06 Neigh | 0.01524 | 0.01524 | 0.01524 | 0.0 | 0.87 Comm | 0.042916 | 0.042916 | 0.042916 | 0.0 | 2.45 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.06 Other | | 0.1496 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54212 ave 54212 max 54212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54212 Ave neighs/atom = 467.345 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 : 992952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992952 -20.603132 -20.603132 12.299387 -4.4167844 0.20412162 41.110825 -20.603132 0 993000 -20.603218 -20.603218 1.1320341 0.16127359 2.00243 1.2323987 -20.603218 0 993100 -20.603221 -20.603221 0.0026342328 -0.0015909823 -0.021618331 0.031112012 -20.603221 0 993200 -20.603221 -20.603221 -0.0020743062 -0.008207107 -0.01405276 0.016036948 -20.603221 0 993300 -20.603221 -20.603221 8.8717045e-05 5.1058447e-05 0.00011711818 9.7974503e-05 -20.603221 0 993313 -20.603221 -20.603221 2.7881846e-07 4.0619367e-08 2.5019512e-07 5.4564091e-07 -20.603221 0 Loop time of 0.921356 on 1 procs for 361 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6031318659 -20.6032205251 -20.6032205251 Force two-norm initial, final = 0.0546036 7.00845e-08 Force max component initial, final = 0.0525709 1.71841e-08 Final line search alpha, max atom move = 0.5 8.59204e-09 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77083 | 0.77083 | 0.77083 | 0.0 | 83.66 Neigh | 0.0080488 | 0.0080488 | 0.0080488 | 0.0 | 0.87 Comm | 0.034968 | 0.034968 | 0.034968 | 0.0 | 3.80 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.05 Other | | 0.1069 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54132 ave 54132 max 54132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54132 Ave neighs/atom = 466.655 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 : 993313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993313 -20.601769 -20.601769 6.7891504 -1.0340594 0.52105707 20.880453 -20.601769 0 993400 -20.601792 -20.601792 -0.366463 -0.18728416 -0.37946082 -0.53264403 -20.601792 0 993500 -20.601792 -20.601792 0.049161387 -0.088337071 0.18327504 0.052546194 -20.601792 0 993600 -20.601792 -20.601792 0.15512032 0.32181486 -0.073286254 0.21683237 -20.601792 0 993700 -20.601792 -20.601792 0.015522602 0.023642019 0.010936234 0.011989553 -20.601792 0 993800 -20.601792 -20.601792 2.4918637e-05 -4.2695396e-06 1.3723574e-05 6.5301877e-05 -20.601792 0 993900 -20.601792 -20.601792 1.0675583e-07 -5.7839216e-07 1.6142278e-06 -7.1556813e-07 -20.601792 0 993988 -20.601792 -20.601792 8.6060551e-08 1.9011536e-07 1.0750898e-07 -3.9442683e-08 -20.601792 0 Loop time of 1.24417 on 1 procs for 675 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6017686135 -20.6017922868 -20.6017922868 Force two-norm initial, final = 0.0276265 2.85855e-10 Force max component initial, final = 0.0267048 2.43164e-10 Final line search alpha, max atom move = 1 2.43164e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0386 | 1.0386 | 1.0386 | 0.0 | 83.48 Neigh | 0.01103 | 0.01103 | 0.01103 | 0.0 | 0.89 Comm | 0.043151 | 0.043151 | 0.043151 | 0.0 | 3.47 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.07 Other | | 0.1504 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54153 ave 54153 max 54153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54153 Ave neighs/atom = 466.836 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 : 993988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993988 -20.6018 -20.6018 0.050808536 0.14460962 0.044452424 -0.036636434 -20.6018 0 994000 -20.601801 -20.601801 0.33532201 1.0544661 -0.25582323 0.20732316 -20.601801 0 994100 -20.601802 -20.601802 0.013556442 -0.037466876 0.082317772 -0.0041815687 -20.601802 0 994200 -20.601802 -20.601802 -0.039322476 -0.044027244 0.043579033 -0.11751922 -20.601802 0 994300 -20.601802 -20.601802 0.00058758124 -0.00041401991 0.0038358974 -0.0016591338 -20.601802 0 994343 -20.601802 -20.601802 -6.0562958e-07 3.0349196e-05 -4.0250295e-05 8.084211e-06 -20.601802 0 Loop time of 0.733467 on 1 procs for 355 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6017999964 -20.6018016302 -20.6018016302 Force two-norm initial, final = 0.00183898 6.21071e-07 Force max component initial, final = 0.00064752 1.7397e-07 Final line search alpha, max atom move = 0.5 8.69848e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63705 | 0.63705 | 0.63705 | 0.0 | 86.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022603 | 0.022603 | 0.022603 | 0.0 | 3.08 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.07 Other | | 0.07323 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54154 ave 54154 max 54154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54154 Ave neighs/atom = 466.845 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 : 994343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994343 -20.603219 -20.603219 -5.9863078 2.0493289 -0.31767666 -19.690576 -20.603219 0 994400 -20.603239 -20.603239 -0.19469457 0.44066579 0.51267063 -1.5374201 -20.603239 0 994500 -20.603241 -20.603241 0.022750184 -0.40672949 -0.068535339 0.54351538 -20.603241 0 994600 -20.603242 -20.603242 -0.12334681 -0.25216811 -0.16133559 0.043463278 -20.603242 0 994700 -20.603242 -20.603242 0.00022240041 0.0053235672 0.0049921799 -0.0096485459 -20.603242 0 994800 -20.603242 -20.603242 -0.0001472953 -0.0013966933 0.0019281407 -0.00097333335 -20.603242 0 994900 -20.603242 -20.603242 -6.3574346e-05 -0.00037781802 -8.2326568e-05 0.00026942155 -20.603242 0 995000 -20.603242 -20.603242 -6.860011e-08 -2.6497837e-07 -1.6521651e-07 2.2439455e-07 -20.603242 0 995049 -20.603242 -20.603242 -4.1255652e-10 4.4861224e-09 -6.4155483e-09 6.917564e-10 -20.603242 0 Loop time of 1.34045 on 1 procs for 706 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6032188388 -20.6032417199 -20.6032417199 Force two-norm initial, final = 0.026193 6.4266e-11 Force max component initial, final = 0.0251849 1.52194e-11 Final line search alpha, max atom move = 0.5 7.60969e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1333 | 1.1333 | 1.1333 | 0.0 | 84.54 Neigh | 0.0054071 | 0.0054071 | 0.0054071 | 0.0 | 0.40 Comm | 0.05991 | 0.05991 | 0.05991 | 0.0 | 4.47 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.07 Other | | 0.1408 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54159 ave 54159 max 54159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54159 Ave neighs/atom = 466.888 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 : 995049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995049 -20.606043 -20.606043 -12.044178 3.6733043 -0.22159231 -39.584245 -20.606043 0 995100 -20.606128 -20.606128 -0.26902225 -0.9528515 -0.37820004 0.52398479 -20.606128 0 995200 -20.60613 -20.60613 -0.049282297 -0.23320113 0.22716498 -0.14181074 -20.60613 0 995300 -20.60613 -20.60613 0.099479773 0.0057505445 0.01893783 0.27375095 -20.60613 0 995400 -20.60613 -20.60613 0.0083294991 0.0047171275 -0.0034848366 0.023756206 -20.60613 0 995500 -20.60613 -20.60613 -0.0047681998 -0.0063656114 -0.0093007247 0.0013617368 -20.60613 0 995600 -20.60613 -20.60613 -0.00046978851 -0.00062269521 -0.00025527202 -0.0005313983 -20.60613 0 995700 -20.60613 -20.60613 -4.8212654e-05 3.5342535e-05 -1.4478921e-05 -0.00016550158 -20.60613 0 995800 -20.60613 -20.60613 1.0500439e-08 1.2510761e-07 3.964771e-08 -1.33254e-07 -20.60613 0 995836 -20.60613 -20.60613 1.158756e-08 -1.0911566e-07 -5.1862739e-08 1.9574107e-07 -20.60613 0 Loop time of 1.46228 on 1 procs for 787 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.606042962 -20.6061297083 -20.6061297083 Force two-norm initial, final = 0.0524515 4.30164e-10 Force max component initial, final = 0.050626 2.50341e-10 Final line search alpha, max atom move = 1 2.50341e-10 Iterations, force evaluations = 787 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2475 | 1.2475 | 1.2475 | 0.0 | 85.31 Neigh | 0.0091295 | 0.0091295 | 0.0091295 | 0.0 | 0.62 Comm | 0.049331 | 0.049331 | 0.049331 | 0.0 | 3.37 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.02 Modify | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.07 Other | | 0.155 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54195 ave 54195 max 54195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54195 Ave neighs/atom = 467.198 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 : 995836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995836 -20.610319 -20.610319 -18.060537 5.0058601 -0.63474482 -58.552727 -20.610319 0 995900 -20.610506 -20.610506 -1.13121 0.79001707 0.55155199 -4.735199 -20.610506 0 996000 -20.610511 -20.610511 0.48805435 0.47621682 0.75759445 0.23035177 -20.610511 0 996100 -20.610511 -20.610511 0.18351803 0.16677189 0.38409 -0.00030780666 -20.610511 0 996200 -20.610511 -20.610511 -0.16000487 -0.23345404 -0.13535376 -0.11120682 -20.610511 0 996300 -20.610511 -20.610511 0.015801938 0.032757103 0.016588968 -0.0019402571 -20.610511 0 996400 -20.610511 -20.610511 2.2274833e-05 0.00017036076 0.00038234983 -0.0004858861 -20.610511 0 996500 -20.610511 -20.610511 -2.3998692e-06 -4.097663e-06 -1.3263571e-06 -1.7755875e-06 -20.610511 0 996600 -20.610511 -20.610511 1.3775691e-07 2.988924e-07 -2.8474985e-08 1.4285331e-07 -20.610511 0 996700 -20.610511 -20.610511 -4.5519438e-09 -3.0684568e-09 -4.6777381e-09 -5.9096366e-09 -20.610511 0 996753 -20.610511 -20.610511 5.4377962e-10 5.8406313e-10 4.1738781e-10 6.2988792e-10 -20.610511 0 Loop time of 1.88214 on 1 procs for 917 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6103185341 -20.6105114905 -20.6105114905 Force two-norm initial, final = 0.0775441 1.34065e-12 Force max component initial, final = 0.074875 8.05473e-13 Final line search alpha, max atom move = 1 8.05473e-13 Iterations, force evaluations = 917 1833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5468 | 1.5468 | 1.5468 | 0.0 | 82.18 Neigh | 0.028666 | 0.028666 | 0.028666 | 0.0 | 1.52 Comm | 0.07865 | 0.07865 | 0.07865 | 0.0 | 4.18 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.02 Modify | 0.0012133 | 0.0012133 | 0.0012133 | 0.0 | 0.06 Other | | 0.2265 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54196 ave 54196 max 54196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54196 Ave neighs/atom = 467.207 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 : 996753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996753 -20.616109 -20.616109 -24.076175 6.2794177 -1.0140117 -77.493931 -20.616109 0 996800 -20.616439 -20.616439 -5.9814664 -3.5117336 -12.377126 -2.0555399 -20.616439 0 996900 -20.616451 -20.616451 0.12031804 0.20822314 0.45279541 -0.30006445 -20.616451 0 997000 -20.616451 -20.616451 -0.016550089 0.025193955 -0.030976033 -0.04386819 -20.616451 0 997100 -20.616451 -20.616451 0.00072681844 0.0053602053 -0.01220255 0.0090228004 -20.616451 0 997200 -20.616451 -20.616451 0.0017467768 -0.0010861729 0.0043486789 0.0019778245 -20.616451 0 997300 -20.616451 -20.616451 -0.00056105352 0.0020383105 -0.0028997599 -0.00082171116 -20.616451 0 997400 -20.616451 -20.616451 -0.00015903032 -0.00029402771 -0.00022097292 3.7909665e-05 -20.616451 0 997459 -20.616451 -20.616451 7.4594642e-07 -2.7455095e-06 -1.8982295e-06 6.8815783e-06 -20.616451 0 Loop time of 1.36569 on 1 procs for 706 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6161086283 -20.6164511364 -20.6164511364 Force two-norm initial, final = 0.102588 6.04773e-08 Force max component initial, final = 0.0990753 1.28758e-08 Final line search alpha, max atom move = 0.5 6.43789e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1511 | 1.1511 | 1.1511 | 0.0 | 84.29 Neigh | 0.021952 | 0.021952 | 0.021952 | 0.0 | 1.61 Comm | 0.044453 | 0.044453 | 0.044453 | 0.0 | 3.25 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.07 Other | | 0.1471 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54236 ave 54236 max 54236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54236 Ave neighs/atom = 467.552 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 : 997459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997459 -20.623484 -20.623484 -30.164892 6.8142912 -1.2088651 -96.100102 -20.623484 0 997500 -20.623991 -20.623991 -11.685433 -3.2810027 -7.8373442 -23.937952 -20.623991 0 997600 -20.62402 -20.62402 0.42571501 0.22786751 -0.51243485 1.5617124 -20.62402 0 997700 -20.624022 -20.624022 0.331378 0.48804979 0.80340896 -0.29732474 -20.624022 0 997800 -20.624022 -20.624022 0.078963387 0.30839865 -0.44074107 0.36923258 -20.624022 0 997900 -20.624022 -20.624022 0.0054437891 0.044596815 -0.0065626268 -0.02170282 -20.624022 0 998000 -20.624022 -20.624022 -0.00026134297 -0.0025811655 0.012191702 -0.010394566 -20.624022 0 998076 -20.624022 -20.624022 3.8087199e-05 0.0028976693 -0.0014388122 -0.0013445955 -20.624022 0 Loop time of 1.28841 on 1 procs for 617 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6234844893 -20.6240221383 -20.6240221383 Force two-norm initial, final = 0.127133 4.61584e-06 Force max component initial, final = 0.122829 3.70218e-06 Final line search alpha, max atom move = 1 3.70218e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.048 | 1.048 | 1.048 | 0.0 | 81.34 Neigh | 0.039055 | 0.039055 | 0.039055 | 0.0 | 3.03 Comm | 0.055726 | 0.055726 | 0.055726 | 0.0 | 4.33 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.06 Other | | 0.1447 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54236 ave 54236 max 54236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54236 Ave neighs/atom = 467.552 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998076 -20.632529 -20.632529 -36.125816 7.0195487 -1.1743774 -114.22262 -20.632529 0 998100 -20.63321 -20.63321 2.9041198 -3.2753572 1.757582 10.230135 -20.63321 0 998200 -20.633298 -20.633298 1.2632475 4.125847 2.085518 -2.4216225 -20.633298 0 998300 -20.633304 -20.633304 -0.04847132 0.32635117 -0.78258259 0.31081746 -20.633304 0 998400 -20.633304 -20.633304 0.14028791 -0.11238246 -0.072884142 0.60613034 -20.633304 0 998500 -20.633304 -20.633304 0.12339528 0.095957079 0.17984587 0.094382875 -20.633304 0 998600 -20.633304 -20.633304 -0.00062143724 0.022009715 -0.022558841 -0.0013151854 -20.633304 0 998700 -20.633304 -20.633304 -0.00053109149 -0.001498177 -0.00063449358 0.00053939605 -20.633304 0 998800 -20.633304 -20.633304 -0.00053200055 0.00098353832 -0.00016122718 -0.0024183128 -20.633304 0 998900 -20.633304 -20.633304 -3.7866228e-05 -2.9047654e-05 -1.4568078e-05 -6.9982951e-05 -20.633304 0 999000 -20.633304 -20.633304 -9.1466072e-07 1.900435e-06 -2.398025e-06 -2.2463923e-06 -20.633304 0 999099 -20.633304 -20.633304 -1.5690603e-09 -3.4163814e-08 -2.3839841e-08 5.3296474e-08 -20.633304 0 Loop time of 2.12805 on 1 procs for 1023 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.632529497 -20.6333041072 -20.6333041072 Force two-norm initial, final = 0.151035 9.14778e-11 Force max component initial, final = 0.14594 6.80961e-11 Final line search alpha, max atom move = 1 6.80961e-11 Iterations, force evaluations = 1023 2045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8029 | 1.8029 | 1.8029 | 0.0 | 84.72 Neigh | 0.045016 | 0.045016 | 0.045016 | 0.0 | 2.12 Comm | 0.069211 | 0.069211 | 0.069211 | 0.0 | 3.25 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.05 Other | | 0.2096 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54240 ave 54240 max 54240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54240 Ave neighs/atom = 467.586 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 : 999099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999099 -20.643302 -20.643302 -42.24956 6.1782087 -1.1465831 -131.78031 -20.643302 0 999100 -20.643349 -20.643349 19.648772 29.875147 27.097062 1.9741082 -20.643349 0 999200 -20.64435 -20.64435 -0.8491211 -2.0989404 -0.36741377 -0.081009123 -20.64435 0 999300 -20.644355 -20.644355 0.14066846 0.49898169 -0.0262191 -0.050757209 -20.644355 0 999400 -20.644355 -20.644355 0.31842631 0.45256935 0.045834568 0.45687502 -20.644355 0 999500 -20.644356 -20.644356 -0.065419892 -0.10046536 -0.034857326 -0.060936986 -20.644356 0 999600 -20.644356 -20.644356 -6.1132656e-05 -8.8751864e-05 2.1924261e-05 -0.00011657037 -20.644356 0 999645 -20.644356 -20.644356 -4.0862064e-07 5.2849315e-06 1.5147693e-06 -8.0255627e-06 -20.644356 0 Loop time of 0.830794 on 1 procs for 546 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 = -20.6433022429 -20.6443555625 -20.6443555625 Force two-norm initial, final = 0.174134 3.06122e-08 Force max component initial, final = 0.168303 1.02499e-08 Final line search alpha, max atom move = 0.5 5.12496e-09 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67314 | 0.67314 | 0.67314 | 0.0 | 81.02 Neigh | 0.044325 | 0.044325 | 0.044325 | 0.0 | 5.34 Comm | 0.030555 | 0.030555 | 0.030555 | 0.0 | 3.68 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.07 Other | | 0.08204 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54244 ave 54244 max 54244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54244 Ave neighs/atom = 467.621 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 : 999645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999645 -20.655835 -20.655835 -47.716541 4.8452112 -0.52196454 -147.47287 -20.655835 0 999700 -20.657135 -20.657135 3.593412 5.0682849 4.210166 1.5017852 -20.657135 0 999800 -20.657182 -20.657182 -0.0045483178 -0.016069016 -0.026293303 0.028717366 -20.657182 0 999900 -20.657182 -20.657182 0.027649051 0.0011969926 0.01141866 0.070331502 -20.657182 0 1000000 -20.657182 -20.657182 0.026361459 0.029537951 0.025643387 0.023903039 -20.657182 0 1000100 -20.657182 -20.657182 -0.0021807242 0.070021828 -0.045217172 -0.031346829 -20.657182 0 1000200 -20.657182 -20.657182 -0.0046027757 -0.0050152267 -0.0025914505 -0.0062016499 -20.657182 0 1000243 -20.657182 -20.657182 0.0024273572 0.00085160953 0.0043999899 0.0020304723 -20.657182 0 Loop time of 1.02298 on 1 procs for 598 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6558347435 -20.6571822918 -20.6571822918 Force two-norm initial, final = 0.194822 6.32028e-06 Force max component initial, final = 0.188254 5.61405e-06 Final line search alpha, max atom move = 1 5.61405e-06 Iterations, force evaluations = 598 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85706 | 0.85706 | 0.85706 | 0.0 | 83.78 Neigh | 0.041408 | 0.041408 | 0.041408 | 0.0 | 4.05 Comm | 0.033385 | 0.033385 | 0.033385 | 0.0 | 3.26 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.06 Other | | 0.09031 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54299 ave 54299 max 54299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54299 Ave neighs/atom = 468.095 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 : 1000243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000243 -20.670015 -20.670015 -53.124872 1.8581275 0.096969652 -161.32971 -20.670015 0 1000300 -20.671612 -20.671612 2.113986 5.2219541 0.53386575 0.58613827 -20.671612 0 1000400 -20.671652 -20.671652 0.13271684 -0.28962231 0.49691874 0.19085408 -20.671652 0 1000500 -20.671653 -20.671653 -0.014010482 0.16736505 -0.21525789 0.0058613977 -20.671653 0 1000600 -20.671654 -20.671654 -0.38937487 -0.38077244 -0.447466 -0.33988617 -20.671654 0 1000700 -20.671654 -20.671654 -0.0032716975 -0.0024568473 7.4810152e-05 -0.0074330552 -20.671654 0 1000800 -20.671654 -20.671654 1.4939207e-06 -0.00045680682 0.00025075359 0.00021053499 -20.671654 0 1000854 -20.671654 -20.671654 -0.00018584806 -0.00035116235 0.00015624988 -0.0003626317 -20.671654 0 Loop time of 1.19129 on 1 procs for 611 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6700152132 -20.6716539165 -20.6716539165 Force two-norm initial, final = 0.213033 6.76136e-07 Force max component initial, final = 0.205832 4.62681e-07 Final line search alpha, max atom move = 1 4.62681e-07 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99651 | 0.99651 | 0.99651 | 0.0 | 83.65 Neigh | 0.042065 | 0.042065 | 0.042065 | 0.0 | 3.53 Comm | 0.047228 | 0.047228 | 0.047228 | 0.0 | 3.96 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.06 Other | | 0.1047 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54347 ave 54347 max 54347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54347 Ave neighs/atom = 468.509 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 : 1000854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000854 -20.685537 -20.685537 -56.629403 -2.5489085 1.5147472 -168.85405 -20.685537 0 1000900 -20.687283 -20.687283 0.50223005 1.18254 1.3196509 -0.99550076 -20.687283 0 1001000 -20.687381 -20.687381 -0.097927562 -0.43971134 0.71483785 -0.56890919 -20.687381 0 1001100 -20.687382 -20.687382 -0.10318211 -0.25072805 -0.010138329 -0.048679955 -20.687382 0 1001200 -20.687383 -20.687383 0.0064891131 0.017744595 0.00075190161 0.00097084262 -20.687383 0 1001300 -20.687383 -20.687383 0.013699496 0.014099485 0.022495471 0.0045035331 -20.687383 0 1001400 -20.687383 -20.687383 0.0017395446 0.0022088575 0.00067777592 0.0023320005 -20.687383 0 1001500 -20.687383 -20.687383 0.00015338359 -0.00050795286 0.00042657805 0.00054152557 -20.687383 0 1001560 -20.687383 -20.687383 1.7980159e-07 3.244177e-06 -5.2558652e-06 2.551093e-06 -20.687383 0 Loop time of 1.96884 on 1 procs for 706 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.685537375 -20.6873825401 -20.6873825401 Force two-norm initial, final = 0.22314 2.1536e-07 Force max component initial, final = 0.215307 5.83024e-08 Final line search alpha, max atom move = 0.5 2.91512e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6698 | 1.6698 | 1.6698 | 0.0 | 84.81 Neigh | 0.065853 | 0.065853 | 0.065853 | 0.0 | 3.34 Comm | 0.076356 | 0.076356 | 0.076356 | 0.0 | 3.88 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.04 Other | | 0.1558 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54455 ave 54455 max 54455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54455 Ave neighs/atom = 469.44 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001560 -20.701699 -20.701699 -57.575809 -8.5595056 4.4733241 -168.64125 -20.701699 0 1001600 -20.703472 -20.703472 -4.4153258 -6.5560153 -1.1840744 -5.5058878 -20.703472 0 1001700 -20.703577 -20.703577 -0.34710521 0.24514925 -0.17501431 -1.1114506 -20.703577 0 1001800 -20.703578 -20.703578 -0.091785846 -0.094630751 -0.0086207982 -0.17210599 -20.703578 0 1001900 -20.703578 -20.703578 -0.22051115 -0.37107122 -0.28394839 -0.0065138393 -20.703578 0 1002000 -20.703579 -20.703579 -0.12543884 -0.33142354 0.01828126 -0.063174227 -20.703579 0 1002100 -20.703579 -20.703579 -0.00017738954 -0.00016059161 -0.00025627446 -0.00011530253 -20.703579 0 1002200 -20.703579 -20.703579 -4.9777442e-05 5.0245401e-05 -0.00011393975 -8.5637972e-05 -20.703579 0 1002300 -20.703579 -20.703579 -9.7081001e-07 -1.1337845e-06 -7.9452472e-07 -9.8412077e-07 -20.703579 0 1002363 -20.703579 -20.703579 6.2498953e-07 5.8087455e-06 -4.4631819e-06 5.2940496e-07 -20.703579 0 Loop time of 1.4977 on 1 procs for 803 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7016992135 -20.7035790048 -20.7035790048 Force two-norm initial, final = 0.223307 9.50889e-09 Force max component initial, final = 0.214907 7.39715e-09 Final line search alpha, max atom move = 1 7.39715e-09 Iterations, force evaluations = 803 1605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2408 | 1.2408 | 1.2408 | 0.0 | 82.85 Neigh | 0.053857 | 0.053857 | 0.053857 | 0.0 | 3.60 Comm | 0.047909 | 0.047909 | 0.047909 | 0.0 | 3.20 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.06 Other | | 0.1541 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54467 ave 54467 max 54467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54467 Ave neighs/atom = 469.543 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002363 -20.717277 -20.717277 -54.257783 -15.895264 9.5079782 -156.38606 -20.717277 0 1002400 -20.718798 -20.718798 -7.7823822 -18.899607 -8.5230649 4.0755249 -20.718798 0 1002500 -20.718913 -20.718913 -0.097572183 2.7623318 0.6469127 -3.701961 -20.718913 0 1002600 -20.718914 -20.718914 0.073040685 0.20851485 -0.093819041 0.10442625 -20.718914 0 1002700 -20.718914 -20.718914 -0.0010850135 -0.018969557 0.009621012 0.0060935041 -20.718914 0 1002800 -20.718914 -20.718914 -0.0063320713 -0.014586212 -0.0041365038 -0.00027349851 -20.718914 0 1002900 -20.718914 -20.718914 -0.0006242381 0.0010657253 -0.0010906948 -0.0018477448 -20.718914 0 1002994 -20.718914 -20.718914 -0.00020377556 -0.00038224552 0.00015877841 -0.00038785958 -20.718914 0 Loop time of 1.29543 on 1 procs for 631 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7172773969 -20.7189139056 -20.7189139056 Force two-norm initial, final = 0.20824 7.47462e-07 Force max component initial, final = 0.199173 4.94026e-07 Final line search alpha, max atom move = 1 4.94026e-07 Iterations, force evaluations = 631 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0286 | 1.0286 | 1.0286 | 0.0 | 79.40 Neigh | 0.068357 | 0.068357 | 0.068357 | 0.0 | 5.28 Comm | 0.056552 | 0.056552 | 0.056552 | 0.0 | 4.37 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.06 Other | | 0.1411 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54522 ave 54522 max 54522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54522 Ave neighs/atom = 470.017 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 : 1002994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002994 -20.730453 -20.730453 -45.502863 -24.127556 15.977568 -128.3586 -20.730453 0 1003000 -20.731196 -20.731196 -13.116286 -13.034692 -7.1605132 -19.153653 -20.731196 0 1003100 -20.73155 -20.73155 0.22538191 0.33307534 0.67345806 -0.33038766 -20.73155 0 1003200 -20.731556 -20.731556 0.22414506 0.087069519 0.42818015 0.15718552 -20.731556 0 1003300 -20.731556 -20.731556 -0.15541774 -0.030385583 -0.043403059 -0.39246457 -20.731556 0 1003400 -20.731556 -20.731556 0.032973681 0.10648049 0.020840365 -0.028399811 -20.731556 0 1003498 -20.731556 -20.731556 0.0018159192 0.0011278528 0.0028048719 0.0015150328 -20.731556 0 Loop time of 1.09732 on 1 procs for 504 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7304529774 -20.7315562322 -20.7315562322 Force two-norm initial, final = 0.173873 4.36775e-06 Force max component initial, final = 0.163391 3.56864e-06 Final line search alpha, max atom move = 1 3.56864e-06 Iterations, force evaluations = 504 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80137 | 0.80137 | 0.80137 | 0.0 | 73.03 Neigh | 0.14867 | 0.14867 | 0.14867 | 0.0 | 13.55 Comm | 0.05303 | 0.05303 | 0.05303 | 0.0 | 4.83 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.05 Other | | 0.09356 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54554 ave 54554 max 54554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54554 Ave neighs/atom = 470.293 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 : 1003498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003498 -20.739206 -20.739206 -30.516832 -31.599917 23.816576 -83.767156 -20.739206 0 1003500 -20.739235 -20.739235 -12.128125 -14.261794 -21.050572 -1.0720088 -20.739235 0 1003600 -20.739673 -20.739673 0.25322519 -0.4438713 0.91778178 0.2857651 -20.739673 0 1003700 -20.739674 -20.739674 -0.091917506 -0.20242995 0.23486827 -0.30819084 -20.739674 0 1003800 -20.739674 -20.739674 -0.0092237305 0.0014881598 -0.02624818 -0.002911171 -20.739674 0 1003895 -20.739674 -20.739674 8.6452821e-06 -7.0058613e-05 -4.035077e-08 9.603481e-05 -20.739674 0 Loop time of 0.821888 on 1 procs for 397 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7392056995 -20.7396740689 -20.7396740689 Force two-norm initial, final = 0.121858 1.40759e-06 Force max component initial, final = 0.106586 2.54074e-07 Final line search alpha, max atom move = 0.5 1.27037e-07 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69139 | 0.69139 | 0.69139 | 0.0 | 84.12 Neigh | 0.027598 | 0.027598 | 0.027598 | 0.0 | 3.36 Comm | 0.026402 | 0.026402 | 0.026402 | 0.0 | 3.21 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.07 Other | | 0.0758 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54566 ave 54566 max 54566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54566 Ave neighs/atom = 470.397 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 : 1003895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003895 -20.742219 -20.742219 -9.860822 -35.907262 32.398131 -26.073334 -20.742219 0 1003900 -20.742265 -20.742265 -11.690402 -23.079753 -10.398734 -1.5927179 -20.742265 0 1004000 -20.742289 -20.742289 -0.41692715 -0.82202834 -0.58715746 0.15840433 -20.742289 0 1004100 -20.742289 -20.742289 0.10445501 0.21068519 0.055122239 0.047557595 -20.742289 0 1004200 -20.742289 -20.742289 -0.0056748936 -0.0079466208 0.015700788 -0.024778848 -20.742289 0 1004300 -20.742289 -20.742289 0.0020333975 0.0010929635 0.004666222 0.00034100692 -20.742289 0 1004400 -20.742289 -20.742289 0.0011627036 -1.0442056e-05 0.0025745081 0.00092404475 -20.742289 0 1004500 -20.742289 -20.742289 0.00016715365 -0.00018652021 0.00039902513 0.00028895603 -20.742289 0 1004600 -20.742289 -20.742289 -3.3063958e-08 -2.0563464e-07 3.7554113e-08 6.8888648e-08 -20.742289 0 1004700 -20.742289 -20.742289 4.0516902e-06 5.8193391e-06 5.8087195e-06 5.2701187e-07 -20.742289 0 1004788 -20.742289 -20.742289 -1.3564773e-06 -9.6569221e-07 -4.9218059e-07 -2.6115591e-06 -20.742289 0 Loop time of 1.64636 on 1 procs for 893 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7422191292 -20.7422892716 -20.7422892716 Force two-norm initial, final = 0.0708347 3.85121e-09 Force max component initial, final = 0.0456766 3.32216e-09 Final line search alpha, max atom move = 1 3.32216e-09 Iterations, force evaluations = 893 1783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4097 | 1.4097 | 1.4097 | 0.0 | 85.63 Neigh | 0.013193 | 0.013193 | 0.013193 | 0.0 | 0.80 Comm | 0.05445 | 0.05445 | 0.05445 | 0.0 | 3.31 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.02 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.07 Other | | 0.1676 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54530 ave 54530 max 54530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54530 Ave neighs/atom = 470.086 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004788 -20.73979 -20.73979 8.5243305 -37.607692 36.867297 26.313387 -20.73979 0 1004800 -20.739846 -20.739846 1.0077495 2.7342795 -0.64884086 0.93780973 -20.739846 0 1004900 -20.739856 -20.739856 -0.26027648 -0.39737394 -0.021113735 -0.36234175 -20.739856 0 1005000 -20.739856 -20.739856 -0.074441915 0.031781364 -0.13365755 -0.12144956 -20.739856 0 1005100 -20.739856 -20.739856 -0.081578928 -0.1211598 0.036417697 -0.15999468 -20.739856 0 1005200 -20.739856 -20.739856 0.01729703 0.018966948 0.020867962 0.012056179 -20.739856 0 1005300 -20.739856 -20.739856 0.00013812703 -0.00025704417 -0.00041895745 0.0010903827 -20.739856 0 1005400 -20.739856 -20.739856 -9.8115363e-05 -0.00010695366 -0.00011396227 -7.3430162e-05 -20.739856 0 1005453 -20.739856 -20.739856 -6.1291613e-05 4.1277981e-05 -1.243114e-05 -0.00021272168 -20.739856 0 Loop time of 1.53013 on 1 procs for 665 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7397900858 -20.7398560562 -20.7398560562 Force two-norm initial, final = 0.0757471 2.77894e-07 Force max component initial, final = 0.0478357 2.70566e-07 Final line search alpha, max atom move = 1 2.70566e-07 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2603 | 1.2603 | 1.2603 | 0.0 | 82.36 Neigh | 0.0037432 | 0.0037432 | 0.0037432 | 0.0 | 0.24 Comm | 0.06347 | 0.06347 | 0.06347 | 0.0 | 4.15 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.05 Other | | 0.2017 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54407 ave 54407 max 54407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54407 Ave neighs/atom = 469.026 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 : 1005453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005453 -20.733627 -20.733627 24.328792 -33.858534 38.885652 67.959258 -20.733627 0 1005500 -20.73388 -20.73388 -1.2559343 -4.7431793 1.1462106 -0.17083422 -20.73388 0 1005600 -20.733904 -20.733904 -0.0264381 -0.065866916 0.08761018 -0.10105756 -20.733904 0 1005700 -20.733904 -20.733904 -0.0069323169 0.032485367 -0.059448582 0.0061662643 -20.733904 0 1005800 -20.733904 -20.733904 -0.0055655577 -0.012307032 -0.0022910472 -0.0020985942 -20.733904 0 1005900 -20.733904 -20.733904 -0.0012304318 -0.00090143159 -0.0020226736 -0.00076719017 -20.733904 0 1006000 -20.733904 -20.733904 -0.00018137894 -0.00024622486 2.3516247e-05 -0.0003214282 -20.733904 0 1006100 -20.733904 -20.733904 -3.1686262e-05 7.7585667e-06 -6.2229439e-05 -4.0587914e-05 -20.733904 0 1006171 -20.733904 -20.733904 -3.5279619e-07 -7.0144712e-08 -3.0198146e-07 -6.862624e-07 -20.733904 0 Loop time of 1.29432 on 1 procs for 718 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7336269915 -20.7339041729 -20.7339041729 Force two-norm initial, final = 0.111395 8.46169e-08 Force max component initial, final = 0.0864476 2.13681e-08 Final line search alpha, max atom move = 0.5 1.0684e-08 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0748 | 1.0748 | 1.0748 | 0.0 | 83.04 Neigh | 0.029684 | 0.029684 | 0.029684 | 0.0 | 2.29 Comm | 0.043588 | 0.043588 | 0.043588 | 0.0 | 3.37 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.07 Other | | 0.1452 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54345 ave 54345 max 54345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54345 Ave neighs/atom = 468.491 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 : 1006171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006171 -20.725783 -20.725783 31.693269 -29.964612 36.86899 88.175429 -20.725783 0 1006200 -20.726193 -20.726193 1.3424162 1.5747382 4.3776742 -1.9251638 -20.726193 0 1006300 -20.726228 -20.726228 0.15199538 -0.26305532 0.36200734 0.35703412 -20.726228 0 1006400 -20.726228 -20.726228 0.14942247 0.1252313 0.072395814 0.2506403 -20.726228 0 1006500 -20.726229 -20.726229 0.11629147 0.10896876 0.053000371 0.18690527 -20.726229 0 1006600 -20.726229 -20.726229 -0.0002542813 0.0013582219 -0.0034399942 0.0013189284 -20.726229 0 1006700 -20.726229 -20.726229 0.0027374951 0.00089837272 0.0042962708 0.0030178418 -20.726229 0 1006782 -20.726229 -20.726229 -3.4711825e-07 -1.2295081e-05 8.2569819e-06 2.9967446e-06 -20.726229 0 Loop time of 0.969755 on 1 procs for 611 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 = -20.7257832217 -20.7262285372 -20.7262285372 Force two-norm initial, final = 0.131509 3.6756e-08 Force max component initial, final = 0.112185 1.56497e-08 Final line search alpha, max atom move = 1 1.56497e-08 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80916 | 0.80916 | 0.80916 | 0.0 | 83.44 Neigh | 0.019337 | 0.019337 | 0.019337 | 0.0 | 1.99 Comm | 0.036132 | 0.036132 | 0.036132 | 0.0 | 3.73 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.07 Other | | 0.1043 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54313 ave 54313 max 54313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54313 Ave neighs/atom = 468.216 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 : 1006782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006782 -20.717813 -20.717813 33.065144 -25.109108 32.374938 91.929603 -20.717813 0 1006800 -20.718235 -20.718235 -0.91891787 2.639506 -2.7961679 -2.6000917 -20.718235 0 1006900 -20.718284 -20.718284 1.4392816 2.6909233 1.3166355 0.31028602 -20.718284 0 1007000 -20.718286 -20.718286 0.55988951 0.79648106 0.32490191 0.55828555 -20.718286 0 1007100 -20.718288 -20.718288 0.63404815 0.76215137 0.33562283 0.80437027 -20.718288 0 1007200 -20.718289 -20.718289 0.061295073 0.07340747 0.15394248 -0.043464729 -20.718289 0 1007300 -20.718289 -20.718289 0.030220514 0.10267182 0.037902548 -0.049912826 -20.718289 0 1007400 -20.718289 -20.718289 -0.040544772 0.049441835 -0.064615391 -0.10646076 -20.718289 0 1007500 -20.718289 -20.718289 0.00095080423 0.00021696406 0.0017608081 0.00087464052 -20.718289 0 1007600 -20.718289 -20.718289 4.4040833e-06 -2.7011223e-05 4.6932926e-06 3.553018e-05 -20.718289 0 1007700 -20.718289 -20.718289 6.6305255e-07 4.6087746e-07 1.2889439e-06 2.393363e-07 -20.718289 0 1007800 -20.718289 -20.718289 5.4602356e-08 6.9681867e-08 2.389593e-08 7.0229271e-08 -20.718289 0 1007900 -20.718289 -20.718289 -2.1727848e-09 -1.5989479e-08 1.0230922e-08 -7.5979752e-10 -20.718289 0 1007965 -20.718289 -20.718289 7.2595481e-10 1.8613107e-09 3.0688912e-09 -2.7523374e-09 -20.718289 0 Loop time of 1.86435 on 1 procs for 1183 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 = -20.7178132917 -20.7182890282 -20.7182890282 Force two-norm initial, final = 0.132443 7.69354e-12 Force max component initial, final = 0.116991 3.90621e-12 Final line search alpha, max atom move = 1 3.90621e-12 Iterations, force evaluations = 1183 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5715 | 1.5715 | 1.5715 | 0.0 | 84.29 Neigh | 0.012056 | 0.012056 | 0.012056 | 0.0 | 0.65 Comm | 0.060941 | 0.060941 | 0.060941 | 0.0 | 3.27 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.02 Modify | 0.0012913 | 0.0012913 | 0.0012913 | 0.0 | 0.07 Other | | 0.2182 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54305 ave 54305 max 54305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54305 Ave neighs/atom = 468.147 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 : 1007965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007965 -20.710654 -20.710654 30.781181 -20.164383 27.263464 85.244463 -20.710654 0 1008000 -20.711023 -20.711023 -5.4818148 -5.6669843 3.2391914 -14.017651 -20.711023 0 1008100 -20.711051 -20.711051 -0.23724224 -0.76472493 0.22467987 -0.17168166 -20.711051 0 1008200 -20.711051 -20.711051 -0.17091192 0.085913903 -0.0063221562 -0.5923275 -20.711051 0 1008300 -20.711051 -20.711051 -0.044893029 0.084409127 -0.016880973 -0.20220724 -20.711051 0 1008400 -20.711051 -20.711051 0.0054572266 -0.0038070782 0.0050236163 0.015155142 -20.711051 0 1008500 -20.711051 -20.711051 0.00069865582 -0.00064979759 0.0024214262 0.00032433881 -20.711051 0 1008600 -20.711051 -20.711051 3.8390672e-05 -0.00027753479 0.00042433709 -3.163028e-05 -20.711051 0 1008700 -20.711051 -20.711051 -3.9709488e-05 0.0001288641 -6.7812383e-06 -0.00024121133 -20.711051 0 1008800 -20.711051 -20.711051 1.1897059e-05 -1.6553222e-05 2.5324642e-05 2.6919758e-05 -20.711051 0 1008900 -20.711051 -20.711051 -2.8351101e-07 -2.0539284e-07 -1.9928944e-07 -4.4585075e-07 -20.711051 0 1008981 -20.711051 -20.711051 -2.0124782e-08 -1.4533171e-08 -2.6284055e-08 -1.9557119e-08 -20.711051 0 Loop time of 1.87758 on 1 procs for 1016 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7106536691 -20.711051421 -20.711051421 Force two-norm initial, final = 0.120759 4.76556e-11 Force max component initial, final = 0.108512 3.34647e-11 Final line search alpha, max atom move = 1 3.34647e-11 Iterations, force evaluations = 1016 2031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5798 | 1.5798 | 1.5798 | 0.0 | 84.14 Neigh | 0.01815 | 0.01815 | 0.01815 | 0.0 | 0.97 Comm | 0.058385 | 0.058385 | 0.058385 | 0.0 | 3.11 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 0.06 Other | | 0.2197 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54299 ave 54299 max 54299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54299 Ave neighs/atom = 468.095 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 : 1008981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008981 -20.704812 -20.704812 25.024489 -15.248779 20.782704 69.539544 -20.704812 0 1009000 -20.705053 -20.705053 -0.56495134 -1.7971528 1.0683098 -0.96601107 -20.705053 0 1009100 -20.705083 -20.705083 -0.30455572 -0.31089338 -0.11172468 -0.49104911 -20.705083 0 1009200 -20.705083 -20.705083 0.001722702 0.0051957243 -0.07641784 0.076390222 -20.705083 0 1009300 -20.705083 -20.705083 0.035809215 0.082011015 0.030541768 -0.0051251385 -20.705083 0 1009400 -20.705083 -20.705083 0.0057297444 0.015033703 -0.0012115546 0.0033670848 -20.705083 0 1009500 -20.705083 -20.705083 -5.2994831e-05 0.00049043409 0.00037082427 -0.0010202429 -20.705083 0 1009600 -20.705083 -20.705083 -0.00045567449 -0.00097096735 0.00042841557 -0.0008244717 -20.705083 0 1009663 -20.705083 -20.705083 0.00016290829 -0.00023882105 0.00046540005 0.00026214586 -20.705083 0 Loop time of 1.19652 on 1 procs for 682 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 = -20.704812283 -20.705083222 -20.705083222 Force two-norm initial, final = 0.0977434 8.01203e-07 Force max component initial, final = 0.0885424 5.92681e-07 Final line search alpha, max atom move = 1 5.92681e-07 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99589 | 0.99589 | 0.99589 | 0.0 | 83.23 Neigh | 0.023512 | 0.023512 | 0.023512 | 0.0 | 1.97 Comm | 0.04347 | 0.04347 | 0.04347 | 0.0 | 3.63 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.08 Other | | 0.1326 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54334 ave 54334 max 54334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54334 Ave neighs/atom = 468.397 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 : 1009663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009663 -20.700546 -20.700546 18.37555 -10.772452 14.664944 51.234159 -20.700546 0 1009700 -20.700685 -20.700685 -0.75896507 2.4262825 -5.1796815 0.4765038 -20.700685 0 1009800 -20.700694 -20.700694 0.30492954 0.69945119 0.19193742 0.02340002 -20.700694 0 1009900 -20.700694 -20.700694 0.071458969 0.11380068 0.010132524 0.090443704 -20.700694 0 1010000 -20.700694 -20.700694 0.010738536 0.006045109 0.018068444 0.0081020548 -20.700694 0 1010063 -20.700694 -20.700694 -0.0043346667 -0.0048229461 -0.005083745 -0.0030973089 -20.700694 0 Loop time of 1.00132 on 1 procs for 400 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7005457829 -20.7006939206 -20.7006939206 Force two-norm initial, final = 0.0716727 1.03426e-05 Force max component initial, final = 0.0652484 6.4752e-06 Final line search alpha, max atom move = 1 6.4752e-06 Iterations, force evaluations = 400 799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8616 | 0.8616 | 0.8616 | 0.0 | 86.05 Neigh | 0.019133 | 0.019133 | 0.019133 | 0.0 | 1.91 Comm | 0.026336 | 0.026336 | 0.026336 | 0.0 | 2.63 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.06 Other | | 0.0936 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54314 ave 54314 max 54314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54314 Ave neighs/atom = 468.224 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 : 1010063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010063 -20.697986 -20.697986 10.895902 -6.6537857 8.5129163 30.828576 -20.697986 0 1010100 -20.698036 -20.698036 -1.0579846 2.3795751 -1.9968916 -3.5566371 -20.698036 0 1010200 -20.69804 -20.69804 0.09301991 0.27590751 -0.70143635 0.70458857 -20.69804 0 1010300 -20.698041 -20.698041 0.12920509 0.26613529 0.09971989 0.021760083 -20.698041 0 1010400 -20.698041 -20.698041 -0.099317842 -0.067909225 -0.12755108 -0.10249322 -20.698041 0 1010500 -20.698041 -20.698041 0.00041469773 0.00063092895 0.001052241 -0.00043907677 -20.698041 0 1010600 -20.698041 -20.698041 -0.00015910818 -0.00021253608 2.8765858e-05 -0.00029355432 -20.698041 0 1010700 -20.698041 -20.698041 1.2249058e-05 1.145596e-05 2.9188077e-06 2.2372408e-05 -20.698041 0 1010705 -20.698041 -20.698041 -5.6948542e-06 6.4796276e-07 -9.7995693e-06 -7.9329562e-06 -20.698041 0 Loop time of 1.14758 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 = -20.6979858146 -20.6980414162 -20.6980414162 Force two-norm initial, final = 0.0431051 1.61722e-08 Force max component initial, final = 0.0392674 1.24831e-08 Final line search alpha, max atom move = 1 1.24831e-08 Iterations, force evaluations = 642 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9699 | 0.9699 | 0.9699 | 0.0 | 84.52 Neigh | 0.0094049 | 0.0094049 | 0.0094049 | 0.0 | 0.82 Comm | 0.040574 | 0.040574 | 0.040574 | 0.0 | 3.54 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.07 Other | | 0.1267 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54280 ave 54280 max 54280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54280 Ave neighs/atom = 467.931 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 : 1010705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010705 -20.69718 -20.69718 3.775814 -2.0442797 3.1806444 10.191077 -20.69718 0 1010800 -20.697188 -20.697188 -0.067216669 -0.11900668 -0.026761014 -0.055882314 -20.697188 0 1010900 -20.697188 -20.697188 -0.015214318 -0.036721112 -0.025389934 0.016468092 -20.697188 0 1011000 -20.697188 -20.697188 -0.0030822697 -0.012494096 0.0010635538 0.0021837333 -20.697188 0 1011100 -20.697188 -20.697188 -0.0083018603 -0.027065644 0.009838295 -0.007678232 -20.697188 0 1011200 -20.697188 -20.697188 0.0024420509 0.0098335456 -0.0039773188 0.0014699259 -20.697188 0 1011300 -20.697188 -20.697188 -4.3643146e-05 -0.00022200759 8.9287234e-05 1.7909188e-06 -20.697188 0 1011400 -20.697188 -20.697188 6.546803e-06 4.3225675e-05 -1.379642e-05 -9.7888455e-06 -20.697188 0 1011411 -20.697188 -20.697188 -1.2482231e-08 1.3064693e-07 1.4453102e-07 -3.1262465e-07 -20.697188 0 Loop time of 1.33586 on 1 procs for 706 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6971799899 -20.6971877596 -20.6971877596 Force two-norm initial, final = 0.0144612 9.73179e-09 Force max component initial, final = 0.012982 2.11081e-09 Final line search alpha, max atom move = 0.5 1.05541e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1357 | 1.1357 | 1.1357 | 0.0 | 85.01 Neigh | 0.0053456 | 0.0053456 | 0.0053456 | 0.0 | 0.40 Comm | 0.043666 | 0.043666 | 0.043666 | 0.0 | 3.27 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.07 Other | | 0.15 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54297 ave 54297 max 54297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54297 Ave neighs/atom = 468.078 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011411 -20.698141 -20.698141 -3.860432 1.9098047 -2.7480268 -10.743074 -20.698141 0 1011500 -20.698149 -20.698149 0.30450683 -0.49995624 0.68774523 0.72573151 -20.698149 0 1011600 -20.69815 -20.69815 0.38127028 0.21139134 0.42380142 0.50861808 -20.69815 0 1011700 -20.69815 -20.69815 0.14516373 0.15743243 0.22754186 0.050516892 -20.69815 0 1011800 -20.69815 -20.69815 0.0026666948 0.039390239 -0.021970147 -0.0094200076 -20.69815 0 1011900 -20.69815 -20.69815 0.0011640247 -0.0013570693 0.004068158 0.00078098542 -20.69815 0 1011951 -20.69815 -20.69815 2.0642578e-05 2.1946883e-05 4.0269253e-06 3.5953926e-05 -20.69815 0 Loop time of 0.929337 on 1 procs for 540 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6981410721 -20.6981496066 -20.6981496066 Force two-norm initial, final = 0.0149583 7.21318e-08 Force max component initial, final = 0.0136856 4.58018e-08 Final line search alpha, max atom move = 0.5 2.29009e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79573 | 0.79573 | 0.79573 | 0.0 | 85.62 Neigh | 0.0026681 | 0.0026681 | 0.0026681 | 0.0 | 0.29 Comm | 0.030211 | 0.030211 | 0.030211 | 0.0 | 3.25 Output | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.08 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.07 Other | | 0.09941 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54267 ave 54267 max 54267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54267 Ave neighs/atom = 467.819 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 : 1011951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011951 -20.700855 -20.700855 -10.695399 6.7147808 -8.3176347 -30.483342 -20.700855 0 1012000 -20.700907 -20.700907 -1.2599581 -2.0136483 1.2097519 -2.975978 -20.700907 0 1012100 -20.70091 -20.70091 -0.050827403 0.94812207 0.51147024 -1.6120745 -20.70091 0 1012200 -20.700911 -20.700911 -0.00061724997 -0.081340677 -0.0594334 0.13892233 -20.700911 0 1012300 -20.700911 -20.700911 0.021442066 0.26575464 0.069801078 -0.27122952 -20.700911 0 1012400 -20.700911 -20.700911 0.0003789646 0.0011902212 0.0049148025 -0.0049681299 -20.700911 0 1012450 -20.700911 -20.700911 -1.1726837e-05 2.5474612e-05 -3.2430991e-05 -2.8224132e-05 -20.700911 0 Loop time of 0.736122 on 1 procs for 499 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7008545356 -20.7009108813 -20.7009108813 Force two-norm initial, final = 0.0425919 1.44199e-07 Force max component initial, final = 0.0388313 4.13088e-08 Final line search alpha, max atom move = 0.5 2.06544e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6227 | 0.6227 | 0.6227 | 0.0 | 84.59 Neigh | 0.010087 | 0.010087 | 0.010087 | 0.0 | 1.37 Comm | 0.027547 | 0.027547 | 0.027547 | 0.0 | 3.74 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.07 Other | | 0.07514 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54271 ave 54271 max 54271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54271 Ave neighs/atom = 467.853 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 : 1012450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012450 -20.70526 -20.70526 -17.29344 10.80559 -13.853513 -48.832397 -20.70526 0 1012500 -20.705399 -20.705399 -0.73804607 -0.26069869 -2.7454199 0.79198043 -20.705399 0 1012600 -20.705405 -20.705405 -0.26574138 -1.2132547 0.032969226 0.38306129 -20.705405 0 1012700 -20.705405 -20.705405 -0.054558194 -0.2456572 0.0525101 0.029472521 -20.705405 0 1012800 -20.705405 -20.705405 -0.022344012 -0.10384982 0.021384289 0.015433497 -20.705405 0 1012900 -20.705405 -20.705405 -0.00024501744 0.00059951965 -0.00069727146 -0.00063730051 -20.705405 0 1013000 -20.705405 -20.705405 -2.9020874e-06 -8.2271692e-06 6.1937676e-06 -6.6728607e-06 -20.705405 0 1013029 -20.705405 -20.705405 -3.5342829e-09 -2.3119788e-07 5.6833586e-08 1.6376145e-07 -20.705405 0 Loop time of 0.90862 on 1 procs for 579 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7052601296 -20.7054050815 -20.7054050815 Force two-norm initial, final = 0.0683848 6.13975e-10 Force max component initial, final = 0.0621993 2.94425e-10 Final line search alpha, max atom move = 0.5 1.47212e-10 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73568 | 0.73568 | 0.73568 | 0.0 | 80.97 Neigh | 0.014971 | 0.014971 | 0.014971 | 0.0 | 1.65 Comm | 0.030222 | 0.030222 | 0.030222 | 0.0 | 3.33 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.07 Other | | 0.127 | | | 13.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54279 ave 54279 max 54279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54279 Ave neighs/atom = 467.922 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 : 1013029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013029 -20.711209 -20.711209 -23.440401 14.212709 -19.313817 -65.220094 -20.711209 0 1013100 -20.711462 -20.711462 -0.22451795 2.8707147 -2.3279038 -1.2163648 -20.711462 0 1013200 -20.711469 -20.711469 -0.060230074 -0.43014248 -0.052869186 0.30232144 -20.711469 0 1013300 -20.711469 -20.711469 -0.07504183 -0.38329384 0.13262722 0.025541131 -20.711469 0 1013400 -20.711469 -20.711469 -0.021262894 0.0069709364 -0.03586747 -0.034892149 -20.711469 0 1013500 -20.711469 -20.711469 -0.00045357218 0.0046858178 -0.0055708515 -0.00047568288 -20.711469 0 1013600 -20.711469 -20.711469 -0.00016103525 -0.00022946505 -0.00011739913 -0.00013624158 -20.711469 0 1013700 -20.711469 -20.711469 -2.2990017e-06 7.4092078e-06 4.6465807e-06 -1.8952794e-05 -20.711469 0 1013735 -20.711469 -20.711469 1.8703733e-09 -4.5897786e-08 7.3002892e-08 -2.1493986e-08 -20.711469 0 Loop time of 1.19966 on 1 procs for 706 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7112088238 -20.7114693754 -20.7114693754 Force two-norm initial, final = 0.0915192 7.26609e-09 Force max component initial, final = 0.0830598 1.45404e-09 Final line search alpha, max atom move = 0.5 7.27021e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99379 | 0.99379 | 0.99379 | 0.0 | 82.84 Neigh | 0.021067 | 0.021067 | 0.021067 | 0.0 | 1.76 Comm | 0.037379 | 0.037379 | 0.037379 | 0.0 | 3.12 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.06 Other | | 0.1465 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54274 ave 54274 max 54274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54274 Ave neighs/atom = 467.879 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 : 1013735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013735 -20.718412 -20.718412 -28.080194 18.309499 -24.519941 -78.03014 -20.718412 0 1013800 -20.71878 -20.71878 1.822149 1.5447805 1.6560199 2.2656466 -20.71878 0 1013900 -20.718788 -20.718788 0.15666707 -0.049094964 0.11546656 0.40362961 -20.718788 0 1014000 -20.718788 -20.718788 -0.00099069184 -0.00013440594 -0.006733504 0.0038958344 -20.718788 0 1014100 -20.718788 -20.718788 -0.0005390861 0.012033918 0.00098291174 -0.014634088 -20.718788 0 1014200 -20.718788 -20.718788 0.0019098874 0.0037919293 0.0012256693 0.00071206369 -20.718788 0 1014300 -20.718788 -20.718788 0.00072560344 0.00094134481 -0.0002810369 0.0015165024 -20.718788 0 1014400 -20.718788 -20.718788 -7.2415509e-05 -0.00034730164 7.8122823e-05 5.1932287e-05 -20.718788 0 1014449 -20.718788 -20.718788 -7.3772088e-07 -6.6703462e-07 -8.4381301e-07 -7.0231501e-07 -20.718788 0 Loop time of 1.1281 on 1 procs for 714 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7184123642 -20.7187879643 -20.7187879643 Force two-norm initial, final = 0.110294 6.65876e-08 Force max component initial, final = 0.0993528 1.38004e-08 Final line search alpha, max atom move = 0.5 6.90021e-09 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93623 | 0.93623 | 0.93623 | 0.0 | 82.99 Neigh | 0.043418 | 0.043418 | 0.043418 | 0.0 | 3.85 Comm | 0.038642 | 0.038642 | 0.038642 | 0.0 | 3.43 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.07 Other | | 0.1089 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54279 ave 54279 max 54279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54279 Ave neighs/atom = 467.922 Neighbor list builds = 27 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 : 1014449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014449 -20.726342 -20.726342 -30.096804 22.746616 -29.293689 -83.743339 -20.726342 0 1014500 -20.72677 -20.72677 1.8179251 1.4986102 2.2280068 1.7271582 -20.72677 0 1014600 -20.726785 -20.726785 0.19709085 0.45587731 0.025741246 0.10965399 -20.726785 0 1014700 -20.726785 -20.726785 -0.050068319 -0.092906464 -0.060594574 0.0032960815 -20.726785 0 1014800 -20.726786 -20.726786 0.017627557 0.013643025 0.027887531 0.011352113 -20.726786 0 1014900 -20.726786 -20.726786 -0.0058829579 -0.0064750897 0.0033520844 -0.014525868 -20.726786 0 1015000 -20.726786 -20.726786 -7.2618274e-05 -0.0052087169 -0.0028783745 0.0078692366 -20.726786 0 1015100 -20.726786 -20.726786 -7.5841349e-05 0.0042006241 -0.0022303628 -0.0021977853 -20.726786 0 1015200 -20.726786 -20.726786 0.0011406915 -0.00049839244 -0.00019772659 0.0041181934 -20.726786 0 1015300 -20.726786 -20.726786 2.6535745e-06 -0.00013723918 -2.4403535e-05 0.00016960344 -20.726786 0 1015400 -20.726786 -20.726786 -2.6935393e-06 -4.7616248e-06 -7.5512471e-06 4.2322539e-06 -20.726786 0 1015500 -20.726786 -20.726786 -2.4217161e-07 -2.7876497e-07 -2.1917156e-07 -2.2857829e-07 -20.726786 0 1015506 -20.726786 -20.726786 -8.3308775e-10 2.8299703e-08 -2.8417276e-08 -2.3816908e-09 -20.726786 0 Loop time of 1.5836 on 1 procs for 1057 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 = -20.7263423986 -20.7267855099 -20.7267855099 Force two-norm initial, final = 0.120435 2.63562e-10 Force max component initial, final = 0.1066 6.40245e-11 Final line search alpha, max atom move = 0.5 3.20122e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3341 | 1.3341 | 1.3341 | 0.0 | 84.24 Neigh | 0.025443 | 0.025443 | 0.025443 | 0.0 | 1.61 Comm | 0.057772 | 0.057772 | 0.057772 | 0.0 | 3.65 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.02 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.07 Other | | 0.1649 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54305 ave 54305 max 54305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54305 Ave neighs/atom = 468.147 Neighbor list builds = 25 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 : 1015506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015506 -20.734065 -20.734065 -28.363686 27.407338 -33.143783 -79.354614 -20.734065 0 1015600 -20.734474 -20.734474 -0.35377139 2.4244502 1.4402237 -4.9259881 -20.734474 0 1015700 -20.734477 -20.734477 -0.14036416 -0.21623612 -0.11609353 -0.088762831 -20.734477 0 1015800 -20.734477 -20.734477 -0.020344183 0.012115759 0.047158927 -0.12030724 -20.734477 0 1015900 -20.734477 -20.734477 0.0051185306 0.0052619203 0.005014595 0.0050790765 -20.734477 0 1016000 -20.734477 -20.734477 0.0065533203 0.0055777612 0.0051423468 0.0089398528 -20.734477 0 1016100 -20.734477 -20.734477 3.3896346e-05 1.9270606e-05 1.8253336e-05 6.4165097e-05 -20.734477 0 1016177 -20.734477 -20.734477 4.4560722e-06 1.4572028e-05 1.2226221e-05 -1.3430032e-05 -20.734477 0 Loop time of 0.968564 on 1 procs for 671 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 = -20.7340647406 -20.7344769102 -20.7344769102 Force two-norm initial, final = 0.118485 3.74408e-08 Force max component initial, final = 0.100987 1.85363e-08 Final line search alpha, max atom move = 1 1.85363e-08 Iterations, force evaluations = 671 1341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80219 | 0.80219 | 0.80219 | 0.0 | 82.82 Neigh | 0.033842 | 0.033842 | 0.033842 | 0.0 | 3.49 Comm | 0.036067 | 0.036067 | 0.036067 | 0.0 | 3.72 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.07 Other | | 0.09567 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54317 ave 54317 max 54317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54317 Ave neighs/atom = 468.25 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 : 1016177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016177 -20.740128 -20.740128 -21.988875 31.497021 -35.792768 -61.670879 -20.740128 0 1016200 -20.740357 -20.740357 1.0838968 2.2380485 6.5428639 -5.529222 -20.740357 0 1016300 -20.740383 -20.740383 0.59843925 0.73544684 1.5027743 -0.44290341 -20.740383 0 1016400 -20.740383 -20.740383 -0.076958851 0.20551685 -0.21118665 -0.22520676 -20.740383 0 1016500 -20.740383 -20.740383 -0.025594996 -0.036198557 -0.029240643 -0.011345788 -20.740383 0 1016600 -20.740383 -20.740383 -0.00099530019 0.001221976 -0.002417161 -0.0017907155 -20.740383 0 1016700 -20.740383 -20.740383 -0.0004713447 -0.00039346893 -0.00044792477 -0.00057264041 -20.740383 0 1016800 -20.740383 -20.740383 -0.00013917763 -0.00044656775 -2.6669321e-05 5.5704169e-05 -20.740383 0 1016883 -20.740383 -20.740383 8.2191161e-09 1.2612775e-07 -2.9737974e-07 1.9590934e-07 -20.740383 0 Loop time of 0.971857 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7401275446 -20.740382837 -20.740382837 Force two-norm initial, final = 0.101768 3.05778e-08 Force max component initial, final = 0.078463 6.50134e-09 Final line search alpha, max atom move = 0.5 3.25067e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82638 | 0.82638 | 0.82638 | 0.0 | 85.03 Neigh | 0.01226 | 0.01226 | 0.01226 | 0.0 | 1.26 Comm | 0.034939 | 0.034939 | 0.034939 | 0.0 | 3.60 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.07 Other | | 0.09744 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54325 ave 54325 max 54325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54325 Ave neighs/atom = 468.319 Neighbor list builds = 13 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 : 1016883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016883 -20.742643 -20.742643 -8.020835 35.813248 -35.538636 -24.337117 -20.742643 0 1016900 -20.742696 -20.742696 2.8828998 -2.5067365 3.0906972 8.0647385 -20.742696 0 1017000 -20.742703 -20.742703 0.46532715 0.83670854 0.1212827 0.43799021 -20.742703 0 1017100 -20.742703 -20.742703 -0.17066772 -0.34549087 -0.46568441 0.2991721 -20.742703 0 1017200 -20.742704 -20.742704 -0.15569258 -0.3846245 0.063425335 -0.14587859 -20.742704 0 1017300 -20.742704 -20.742704 -0.030871975 0.18823452 0.0097961474 -0.29064659 -20.742704 0 1017400 -20.742704 -20.742704 0.071664874 -0.0073338314 -0.039235915 0.26156437 -20.742704 0 1017500 -20.742704 -20.742704 0.0026540572 -0.0017189463 -0.0020530804 0.011734198 -20.742704 0 1017600 -20.742704 -20.742704 0.014295574 0.028003015 0.019069955 -0.004186249 -20.742704 0 1017700 -20.742704 -20.742704 -0.00052026837 -0.00047561652 -0.00040733822 -0.00067785035 -20.742704 0 1017752 -20.742704 -20.742704 -0.00027166389 -0.00050438457 -0.00088069846 0.00057009135 -20.742704 0 Loop time of 1.19353 on 1 procs for 869 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 = -20.7426434658 -20.7427037739 -20.7427037739 Force two-norm initial, final = 0.0720176 1.75003e-06 Force max component initial, final = 0.0455563 1.12045e-06 Final line search alpha, max atom move = 1 1.12045e-06 Iterations, force evaluations = 869 1737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0257 | 1.0257 | 1.0257 | 0.0 | 85.93 Neigh | 0.0035672 | 0.0035672 | 0.0035672 | 0.0 | 0.30 Comm | 0.042251 | 0.042251 | 0.042251 | 0.0 | 3.54 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.07 Other | | 0.121 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54437 ave 54437 max 54437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54437 Ave neighs/atom = 469.284 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 : 1017752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017752 -20.739836 -20.739836 11.613348 36.9331 -32.267621 30.174567 -20.739836 0 1017800 -20.739913 -20.739913 -0.81583999 -1.208262 -1.2807741 0.041516099 -20.739913 0 1017900 -20.739915 -20.739915 -0.058437494 -0.09470894 -0.05863059 -0.021972953 -20.739915 0 1018000 -20.739915 -20.739915 -0.0024100065 -0.0023694566 -0.0016264447 -0.0032341184 -20.739915 0 1018100 -20.739915 -20.739915 0.00038489367 0.00055480482 0.00018374787 0.0004161283 -20.739915 0 1018200 -20.739915 -20.739915 -5.4443722e-06 -3.1787565e-07 -9.2337739e-06 -6.7814672e-06 -20.739915 0 1018268 -20.739915 -20.739915 -6.6768296e-08 -2.0972027e-08 -1.0127181e-07 -7.8061057e-08 -20.739915 0 Loop time of 0.720232 on 1 procs for 516 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 = -20.739836184 -20.7399151353 -20.7399151353 Force two-norm initial, final = 0.07435 1.79772e-10 Force max component initial, final = 0.0469777 1.28852e-10 Final line search alpha, max atom move = 1 1.28852e-10 Iterations, force evaluations = 516 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61412 | 0.61412 | 0.61412 | 0.0 | 85.27 Neigh | 0.0062418 | 0.0062418 | 0.0062418 | 0.0 | 0.87 Comm | 0.025884 | 0.025884 | 0.025884 | 0.0 | 3.59 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.08 Other | | 0.0733 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54508 ave 54508 max 54508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54508 Ave neighs/atom = 469.897 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 : 1018268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018268 -20.731082 -20.731082 34.469695 34.904301 -26.038614 94.543398 -20.731082 0 1018300 -20.731563 -20.731563 2.5436911 -1.0989232 5.8301395 2.8998571 -20.731563 0 1018400 -20.731606 -20.731606 -0.45199955 -0.32992098 -0.38738321 -0.63869446 -20.731606 0 1018500 -20.731607 -20.731607 -0.35819956 -0.12561533 -0.39953989 -0.54944345 -20.731607 0 1018600 -20.731607 -20.731607 -0.045685726 0.019127834 -0.038643151 -0.11754186 -20.731607 0 1018700 -20.731607 -20.731607 0.0018428727 -0.0050762882 0.0036424679 0.0069624384 -20.731607 0 1018774 -20.731607 -20.731607 9.0967685e-05 -0.00074993744 -0.0003951004 0.0014179409 -20.731607 0 Loop time of 0.724313 on 1 procs for 506 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 = -20.7310819389 -20.7316067417 -20.7316067417 Force two-norm initial, final = 0.137081 2.19216e-06 Force max component initial, final = 0.120267 1.80361e-06 Final line search alpha, max atom move = 1 1.80361e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59986 | 0.59986 | 0.59986 | 0.0 | 82.82 Neigh | 0.026331 | 0.026331 | 0.026331 | 0.0 | 3.64 Comm | 0.026429 | 0.026429 | 0.026429 | 0.0 | 3.65 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.07 Other | | 0.07107 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54468 ave 54468 max 54468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54468 Ave neighs/atom = 469.552 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 : 1018774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018774 -20.717535 -20.717535 54.954761 29.226176 -18.255373 153.89348 -20.717535 0 1018800 -20.718686 -20.718686 -1.3440139 -0.65050454 1.8571216 -5.2386587 -20.718686 0 1018900 -20.718802 -20.718802 -0.12252086 -2.192345 1.6369175 0.18786495 -20.718802 0 1019000 -20.718804 -20.718804 -0.42893779 -0.16084361 -0.57468632 -0.55128344 -20.718804 0 1019100 -20.718805 -20.718805 -0.29329762 -0.081905537 -0.44199144 -0.35599589 -20.718805 0 1019200 -20.718805 -20.718805 -0.011902998 -0.015335465 -0.0056143409 -0.014759187 -20.718805 0 1019300 -20.718805 -20.718805 -7.2129817e-05 -0.00011385965 0.00049378814 -0.00059631795 -20.718805 0 1019400 -20.718805 -20.718805 1.319458e-06 -3.256593e-07 4.1293478e-06 1.5468539e-07 -20.718805 0 1019500 -20.718805 -20.718805 -1.1234468e-07 -7.2812587e-08 -1.1557821e-07 -1.4864325e-07 -20.718805 0 1019600 -20.718805 -20.718805 -1.9103368e-09 8.6172303e-09 -3.389642e-09 -1.0958599e-08 -20.718805 0 1019693 -20.718805 -20.718805 9.5924069e-09 1.0732021e-08 1.6313729e-08 1.7314708e-09 -20.718805 0 Loop time of 1.21677 on 1 procs for 919 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7175353011 -20.718804788 -20.718804788 Force two-norm initial, final = 0.20848 2.52772e-11 Force max component initial, final = 0.195817 2.07682e-11 Final line search alpha, max atom move = 1 2.07682e-11 Iterations, force evaluations = 919 1835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0292 | 1.0292 | 1.0292 | 0.0 | 84.59 Neigh | 0.025364 | 0.025364 | 0.025364 | 0.0 | 2.08 Comm | 0.04356 | 0.04356 | 0.04356 | 0.0 | 3.58 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.07 Other | | 0.1176 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54468 ave 54468 max 54468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54468 Ave neighs/atom = 469.552 Neighbor list builds = 25 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 : 1019693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019693 -20.701449 -20.701449 67.287742 19.672114 -11.295509 193.48662 -20.701449 0 1019700 -20.702748 -20.702748 13.065159 13.264778 11.319357 14.611343 -20.702748 0 1019800 -20.703347 -20.703347 1.0413361 -1.0746467 2.9255641 1.273091 -20.703347 0 1019900 -20.703362 -20.703362 0.094148843 0.14781259 -0.049241014 0.18387496 -20.703362 0 1020000 -20.703362 -20.703362 0.15464295 -0.025852206 0.28295029 0.20683076 -20.703362 0 1020100 -20.703362 -20.703362 -0.0084673181 -0.028473077 -0.030170483 0.033241606 -20.703362 0 1020200 -20.703362 -20.703362 0.0002335398 -0.00031757845 -0.00043031803 0.0014485159 -20.703362 0 1020300 -20.703362 -20.703362 0.00055559494 -0.00031008736 -0.00042201779 0.00239889 -20.703362 0 1020399 -20.703362 -20.703362 -4.0382199e-07 -2.041965e-05 1.9181125e-05 2.7059854e-08 -20.703362 0 Loop time of 0.98807 on 1 procs for 706 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 = -20.701449435 -20.7033619133 -20.7033619133 Force two-norm initial, final = 0.257792 2.85905e-07 Force max component initial, final = 0.246299 6.05516e-08 Final line search alpha, max atom move = 0.5 3.02758e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81817 | 0.81817 | 0.81817 | 0.0 | 82.81 Neigh | 0.038305 | 0.038305 | 0.038305 | 0.0 | 3.88 Comm | 0.035831 | 0.035831 | 0.035831 | 0.0 | 3.63 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.07 Other | | 0.09491 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54457 ave 54457 max 54457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54457 Ave neighs/atom = 469.457 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 : 1020399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020399 -20.684901 -20.684901 72.527103 10.813585 -5.8114098 212.57913 -20.684901 0 1020400 -20.68502 -20.68502 -45.084384 -51.290441 -54.72578 -29.236931 -20.68502 0 1020500 -20.6871 -20.6871 -0.94192909 -0.87415744 -1.1725666 -0.77906322 -20.6871 0 1020600 -20.687109 -20.687109 -0.39206659 -0.43899773 0.5421421 -1.2793441 -20.687109 0 1020700 -20.68711 -20.68711 0.062688061 0.34694578 0.3032509 -0.4621325 -20.68711 0 1020800 -20.687111 -20.687111 -0.026170623 -0.078013711 0.14724649 -0.14774465 -20.687111 0 1020900 -20.687111 -20.687111 -0.0056771479 -0.0079816302 -0.0017083503 -0.0073414634 -20.687111 0 1021000 -20.687111 -20.687111 -2.8718254e-05 7.3245065e-05 -3.1169083e-05 -0.00012823074 -20.687111 0 1021100 -20.687111 -20.687111 -3.7343524e-07 -1.0352898e-06 2.1676463e-06 -2.2526622e-06 -20.687111 0 1021118 -20.687111 -20.687111 -2.6416933e-08 -5.6033655e-08 3.0133963e-09 -2.6230539e-08 -20.687111 0 Loop time of 1.00692 on 1 procs for 719 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 = -20.6849005295 -20.6871112829 -20.6871112829 Force two-norm initial, final = 0.281643 1.33258e-09 Force max component initial, final = 0.270745 2.72975e-10 Final line search alpha, max atom move = 0.5 1.36488e-10 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8372 | 0.8372 | 0.8372 | 0.0 | 83.14 Neigh | 0.034286 | 0.034286 | 0.034286 | 0.0 | 3.41 Comm | 0.036854 | 0.036854 | 0.036854 | 0.0 | 3.66 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.07 Other | | 0.09765 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54465 ave 54465 max 54465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54465 Ave neighs/atom = 469.526 Neighbor list builds = 35 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 : 1021118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021118 -20.669198 -20.669198 71.456516 3.381907 -2.1845978 213.17224 -20.669198 0 1021200 -20.671344 -20.671344 1.3154986 3.3467281 2.3172947 -1.7175268 -20.671344 0 1021300 -20.671364 -20.671364 -0.31351656 0.29708714 -0.4592394 -0.77839743 -20.671364 0 1021400 -20.671365 -20.671365 0.44179503 0.59001892 -0.14937757 0.88474374 -20.671365 0 1021500 -20.671365 -20.671365 0.069451596 0.054790642 0.0093969322 0.14416722 -20.671365 0 1021600 -20.671365 -20.671365 -7.3177381e-05 -0.00016719618 9.4151544e-05 -0.0001464875 -20.671365 0 1021700 -20.671365 -20.671365 3.6139495e-06 -2.4376225e-06 6.4866706e-06 6.7928005e-06 -20.671365 0 1021705 -20.671365 -20.671365 1.3070586e-07 9.6201141e-07 -2.3816711e-08 -5.4607712e-07 -20.671365 0 Loop time of 0.850625 on 1 procs for 587 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 = -20.6691978668 -20.6713649955 -20.6713649955 Force two-norm initial, final = 0.281827 2.56375e-09 Force max component initial, final = 0.271659 1.22683e-09 Final line search alpha, max atom move = 1 1.22683e-09 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69613 | 0.69613 | 0.69613 | 0.0 | 81.84 Neigh | 0.040271 | 0.040271 | 0.040271 | 0.0 | 4.73 Comm | 0.031362 | 0.031362 | 0.031362 | 0.0 | 3.69 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.07 Other | | 0.08215 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54433 ave 54433 max 54433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54433 Ave neighs/atom = 469.25 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 : 1021705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021705 -20.654999 -20.654999 65.640257 -2.6728499 -0.44555779 200.03918 -20.654999 0 1021800 -20.656894 -20.656894 1.2877815 0.96175563 2.3272193 0.57436939 -20.656894 0 1021900 -20.656901 -20.656901 -0.15455523 -0.23907031 -0.036045742 -0.18854963 -20.656901 0 1022000 -20.656901 -20.656901 -0.02443214 -0.019143735 -0.041586907 -0.012565779 -20.656901 0 1022100 -20.656901 -20.656901 0.046510451 0.046874849 0.02856049 0.064096013 -20.656901 0 1022200 -20.656901 -20.656901 -0.0064823906 -0.0041465331 -0.004024272 -0.011276367 -20.656901 0 1022300 -20.656901 -20.656901 0.00058602762 -0.00016138177 0.0003480045 0.0015714601 -20.656901 0 1022400 -20.656901 -20.656901 -4.6879189e-05 0.00026057747 -4.0731854e-05 -0.00036048318 -20.656901 0 1022411 -20.656901 -20.656901 -5.0896116e-07 7.6510051e-06 -3.5233243e-06 -5.6545643e-06 -20.656901 0 Loop time of 1.01828 on 1 procs for 706 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6549991982 -20.6569008368 -20.6569008368 Force two-norm initial, final = 0.264371 3.73414e-07 Force max component initial, final = 0.255075 8.66168e-08 Final line search alpha, max atom move = 0.5 4.33084e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84395 | 0.84395 | 0.84395 | 0.0 | 82.88 Neigh | 0.034774 | 0.034774 | 0.034774 | 0.0 | 3.42 Comm | 0.037372 | 0.037372 | 0.037372 | 0.0 | 3.67 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.07 Other | | 0.1013 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54407 ave 54407 max 54407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54407 Ave neighs/atom = 469.026 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 : 1022411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022411 -20.642546 -20.642546 58.671951 -5.5977945 0.50689304 181.10675 -20.642546 0 1022500 -20.64408 -20.64408 0.21324638 -0.32504924 4.1581149 -3.1933265 -20.64408 0 1022600 -20.644092 -20.644092 -0.030441033 -0.049379218 -0.024856507 -0.017087375 -20.644092 0 1022700 -20.644092 -20.644092 0.01466488 0.053200913 -0.05366413 0.044457858 -20.644092 0 1022800 -20.644092 -20.644092 -0.0029042771 -0.0066755643 0.0088888275 -0.010926094 -20.644092 0 1022900 -20.644092 -20.644092 -0.0012303008 -0.00088691668 -0.0011714793 -0.0016325064 -20.644092 0 1022943 -20.644092 -20.644092 -6.3599842e-06 6.0037615e-06 -0.00010882876 8.3745047e-05 -20.644092 0 Loop time of 0.874967 on 1 procs for 532 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6425457661 -20.6440920789 -20.6440920789 Force two-norm initial, final = 0.239295 4.48993e-07 Force max component initial, final = 0.231068 1.38917e-07 Final line search alpha, max atom move = 0.5 6.94585e-08 Iterations, force evaluations = 532 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71425 | 0.71425 | 0.71425 | 0.0 | 81.63 Neigh | 0.037446 | 0.037446 | 0.037446 | 0.0 | 4.28 Comm | 0.029487 | 0.029487 | 0.029487 | 0.0 | 3.37 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.06 Other | | 0.0931 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54355 ave 54355 max 54355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54355 Ave neighs/atom = 468.578 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 : 1022943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022943 -20.646642 -20.646642 -10.851272 -2.3717863 2.9983475 -33.180378 -20.646642 0 1023000 -20.646698 -20.646698 -1.9145255 -2.8845791 -0.86863292 -1.9903645 -20.646698 0 1023100 -20.646702 -20.646702 0.084144913 -1.181214 1.0115184 0.42213032 -20.646702 0 1023200 -20.646702 -20.646702 0.071639274 -0.13007114 0.2816757 0.063313262 -20.646702 0 1023300 -20.646702 -20.646702 4.4245189e-05 -0.0072048268 0.011970359 -0.0046327967 -20.646702 0 1023400 -20.646702 -20.646702 0.014382517 -0.010684771 0.011870646 0.041961677 -20.646702 0 1023500 -20.646702 -20.646702 6.8037794e-05 0.00048145224 0.00097976689 -0.0012571057 -20.646702 0 1023600 -20.646702 -20.646702 -3.9143631e-05 -2.1758748e-05 -5.9150532e-05 -3.6521614e-05 -20.646702 0 1023700 -20.646702 -20.646702 1.6761423e-06 -1.2492929e-05 1.6008945e-05 1.512411e-06 -20.646702 0 1023800 -20.646702 -20.646702 7.1405592e-06 1.4078027e-05 4.9539816e-07 6.8482528e-06 -20.646702 0 1023900 -20.646702 -20.646702 8.9035348e-07 -1.0416045e-07 8.9843846e-07 1.8767824e-06 -20.646702 0 1023948 -20.646702 -20.646702 -1.0915081e-06 -2.5810528e-06 4.0793371e-07 -1.1014054e-06 -20.646702 0 Loop time of 1.45421 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 = -20.646641532 -20.6467022785 -20.6467022785 Force two-norm initial, final = 0.0440698 3.64332e-09 Force max component initial, final = 0.0423564 3.29449e-09 Final line search alpha, max atom move = 1 3.29449e-09 Iterations, force evaluations = 1005 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2345 | 1.2345 | 1.2345 | 0.0 | 84.89 Neigh | 0.014331 | 0.014331 | 0.014331 | 0.0 | 0.99 Comm | 0.052643 | 0.052643 | 0.052643 | 0.0 | 3.62 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.02 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.07 Other | | 0.1514 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54303 ave 54303 max 54303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54303 Ave neighs/atom = 468.129 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 : 1023948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023948 -20.634471 -20.634471 50.64959 -8.114541 2.0598639 158.00345 -20.634471 0 1024000 -20.635619 -20.635619 -1.8133146 0.98851301 2.162346 -8.5908028 -20.635619 0 1024100 -20.635653 -20.635653 0.36844695 0.93608782 -0.65358112 0.82283417 -20.635653 0 1024200 -20.635653 -20.635653 0.017798934 -0.068251772 0.034130372 0.087518203 -20.635653 0 1024300 -20.635653 -20.635653 0.0056627013 0.0046668286 0.0014096015 0.010911674 -20.635653 0 1024312 -20.635653 -20.635653 -0.0012036477 -0.0046364229 0.00070706496 0.00031841477 -20.635653 0 Loop time of 0.555399 on 1 procs for 364 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 = -20.6344709936 -20.6356533729 -20.6356533729 Force two-norm initial, final = 0.208857 7.12077e-06 Force max component initial, final = 0.201676 5.92116e-06 Final line search alpha, max atom move = 1 5.92116e-06 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43082 | 0.43082 | 0.43082 | 0.0 | 77.57 Neigh | 0.0449 | 0.0449 | 0.0449 | 0.0 | 8.08 Comm | 0.020987 | 0.020987 | 0.020987 | 0.0 | 3.78 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.07 Other | | 0.05823 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54326 ave 54326 max 54326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54326 Ave neighs/atom = 468.328 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 : 1024312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024312 -20.625503 -20.625503 42.346739 -8.8749817 2.2006954 133.7145 -20.625503 0 1024400 -20.626355 -20.626355 0.099562694 1.9929534 0.74058772 -2.434853 -20.626355 0 1024500 -20.626361 -20.626361 -0.42485302 -0.69898981 -1.0040985 0.42852923 -20.626361 0 1024600 -20.626362 -20.626362 -0.013748294 -0.44814789 0.43858655 -0.031683547 -20.626362 0 1024700 -20.626362 -20.626362 0.18997085 0.25001826 0.092423434 0.22747084 -20.626362 0 1024800 -20.626362 -20.626362 2.0923031e-05 8.8967586e-06 9.6736703e-05 -4.2864367e-05 -20.626362 0 1024883 -20.626362 -20.626362 -7.4978381e-06 -5.8384983e-06 -2.309797e-05 6.4429542e-06 -20.626362 0 Loop time of 0.845366 on 1 procs for 571 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 = -20.6255029457 -20.6263622256 -20.6263622256 Force two-norm initial, final = 0.176899 8.73904e-08 Force max component initial, final = 0.170756 2.95074e-08 Final line search alpha, max atom move = 0.5 1.47537e-08 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69876 | 0.69876 | 0.69876 | 0.0 | 82.66 Neigh | 0.029269 | 0.029269 | 0.029269 | 0.0 | 3.46 Comm | 0.031172 | 0.031172 | 0.031172 | 0.0 | 3.69 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.07 Other | | 0.08546 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54266 ave 54266 max 54266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54266 Ave neighs/atom = 467.81 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 : 1024883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024883 -20.618195 -20.618195 34.068679 -8.6889605 1.5180498 109.37695 -20.618195 0 1024900 -20.618708 -20.618708 5.1538728 -0.50952959 12.124946 3.8462021 -20.618708 0 1025000 -20.618778 -20.618778 0.066306088 0.54156167 -0.53358838 0.19094498 -20.618778 0 1025100 -20.618778 -20.618778 0.011895138 0.032472152 -0.1451972 0.14841046 -20.618778 0 1025200 -20.618778 -20.618778 0.077357224 0.18010092 0.022713046 0.02925771 -20.618778 0 1025300 -20.618778 -20.618778 0.0026355324 0.0046021616 -0.0016574747 0.0049619102 -20.618778 0 1025400 -20.618778 -20.618778 -0.0021587437 -0.0036981863 -0.0015265817 -0.0012514631 -20.618778 0 1025475 -20.618778 -20.618778 1.81268e-06 0.00016041721 -9.0960741e-06 -0.00014588309 -20.618778 0 Loop time of 0.861519 on 1 procs for 592 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6181950107 -20.6187784724 -20.6187784724 Force two-norm initial, final = 0.144825 5.8458e-07 Force max component initial, final = 0.139735 2.0502e-07 Final line search alpha, max atom move = 1 2.0502e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71415 | 0.71415 | 0.71415 | 0.0 | 82.89 Neigh | 0.029559 | 0.029559 | 0.029559 | 0.0 | 3.43 Comm | 0.031376 | 0.031376 | 0.031376 | 0.0 | 3.64 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.07 Other | | 0.08571 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54266 ave 54266 max 54266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54266 Ave neighs/atom = 467.81 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 : 1025475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025475 -20.612466 -20.612466 26.573258 -7.4966438 1.1289764 86.08744 -20.612466 0 1025500 -20.612805 -20.612805 -5.8411428 -10.50555 -5.3727541 -1.6451243 -20.612805 0 1025600 -20.612832 -20.612832 0.2546708 0.18306427 0.34923178 0.23171637 -20.612832 0 1025700 -20.612832 -20.612832 0.052526505 0.34570374 0.018851019 -0.20697524 -20.612832 0 1025800 -20.612832 -20.612832 -0.01736679 0.0021765718 -0.011083784 -0.043193158 -20.612832 0 1025900 -20.612832 -20.612832 0.0050001829 0.0085095735 0.0070714606 -0.00058048537 -20.612832 0 1026000 -20.612832 -20.612832 -0.0071498208 -0.0055759696 -0.0071657392 -0.0087077537 -20.612832 0 1026100 -20.612832 -20.612832 0.0007369989 -0.00057735255 0.00031582853 0.0024725207 -20.612832 0 1026181 -20.612832 -20.612832 -9.2743464e-07 8.3897837e-06 -7.9745901e-06 -3.1974975e-06 -20.612832 0 Loop time of 1.05387 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6124660246 -20.6128319944 -20.6128319944 Force two-norm initial, final = 0.114031 2.70744e-07 Force max component initial, final = 0.110019 6.2988e-08 Final line search alpha, max atom move = 0.5 3.1494e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88347 | 0.88347 | 0.88347 | 0.0 | 83.83 Neigh | 0.021704 | 0.021704 | 0.021704 | 0.0 | 2.06 Comm | 0.038368 | 0.038368 | 0.038368 | 0.0 | 3.64 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.07 Other | | 0.1094 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54242 ave 54242 max 54242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54242 Ave neighs/atom = 467.603 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026181 -20.608249 -20.608249 19.362314 -5.8795041 0.94130256 63.025144 -20.608249 0 1026200 -20.608428 -20.608428 8.3274652 5.2966292 11.836058 7.8497083 -20.608428 0 1026300 -20.608446 -20.608446 0.83042829 2.9058023 -1.1431661 0.72864871 -20.608446 0 1026400 -20.608449 -20.608449 0.33931401 0.015725657 0.82097385 0.18124253 -20.608449 0 1026500 -20.60845 -20.60845 0.063534973 0.035682175 0.092038234 0.062884509 -20.60845 0 1026600 -20.60845 -20.60845 0.012307819 0.025805885 0.021556105 -0.010438531 -20.60845 0 1026700 -20.60845 -20.60845 0.00076491671 0.01674632 0.011161314 -0.025612884 -20.60845 0 1026800 -20.60845 -20.60845 -0.0079166156 0.0022045879 -0.002104996 -0.023849439 -20.60845 0 1026900 -20.60845 -20.60845 0.0012726054 0.0038008848 0.0036350072 -0.0036180758 -20.60845 0 1026950 -20.60845 -20.60845 0.00021224253 0.0011140763 0.00076745695 -0.0012448057 -20.60845 0 Loop time of 1.13414 on 1 procs for 769 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 = -20.6082494896 -20.608450414 -20.608450414 Force two-norm initial, final = 0.0835502 2.57102e-06 Force max component initial, final = 0.080568 1.5913e-06 Final line search alpha, max atom move = 1 1.5913e-06 Iterations, force evaluations = 769 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96049 | 0.96049 | 0.96049 | 0.0 | 84.69 Neigh | 0.011732 | 0.011732 | 0.011732 | 0.0 | 1.03 Comm | 0.040135 | 0.040135 | 0.040135 | 0.0 | 3.54 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.07 Other | | 0.1208 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54188 ave 54188 max 54188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54188 Ave neighs/atom = 467.138 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 : 1026950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026950 -20.605489 -20.605489 12.550416 -4.3417569 0.85613445 41.136871 -20.605489 0 1027000 -20.605575 -20.605575 0.76239828 1.7378168 0.70603205 -0.15665403 -20.605575 0 1027100 -20.605577 -20.605577 -0.035206934 -0.0048965025 -0.047715299 -0.053009 -20.605577 0 1027200 -20.605577 -20.605577 -0.0010317322 0.0062069131 -0.00090668148 -0.0083954283 -20.605577 0 1027300 -20.605577 -20.605577 0.00077990747 0.0014090203 0.00079254265 0.00013815948 -20.605577 0 1027365 -20.605577 -20.605577 2.3747299e-05 -2.8021251e-05 5.3280845e-05 4.5982303e-05 -20.605577 0 Loop time of 0.600297 on 1 procs for 415 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 = -20.6054885432 -20.6055766207 -20.6055766207 Force two-norm initial, final = 0.054616 3.50592e-07 Force max component initial, final = 0.0525981 7.54865e-08 Final line search alpha, max atom move = 0.5 3.77432e-08 Iterations, force evaluations = 415 829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51081 | 0.51081 | 0.51081 | 0.0 | 85.09 Neigh | 0.0053661 | 0.0053661 | 0.0053661 | 0.0 | 0.89 Comm | 0.021442 | 0.021442 | 0.021442 | 0.0 | 3.57 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.07 Other | | 0.06214 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54188 ave 54188 max 54188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54188 Ave neighs/atom = 467.138 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 : 1027365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027365 -20.604148 -20.604148 6.6759716 -1.1319087 0.5921373 20.567686 -20.604148 0 1027400 -20.60417 -20.60417 1.2123919 2.3218246 -0.8919292 2.2072802 -20.60417 0 1027500 -20.604171 -20.604171 -0.075473396 0.21314671 -0.27756128 -0.16200561 -20.604171 0 1027600 -20.604171 -20.604171 8.6041724e-05 -0.010648635 0.0087646556 0.0021421043 -20.604171 0 1027700 -20.604171 -20.604171 -0.00079010805 -0.0015293296 -0.0020970335 0.001256039 -20.604171 0 1027800 -20.604171 -20.604171 0.0010014439 0.0014174303 0.00043837986 0.0011485215 -20.604171 0 1027866 -20.604171 -20.604171 -3.1368661e-06 -1.3592352e-05 -5.4237357e-06 9.6054892e-06 -20.604171 0 Loop time of 0.716458 on 1 procs for 501 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 = -20.6041480374 -20.6041709423 -20.6041709423 Force two-norm initial, final = 0.0272196 2.25737e-08 Force max component initial, final = 0.0263017 1.7383e-08 Final line search alpha, max atom move = 1 1.7383e-08 Iterations, force evaluations = 501 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60805 | 0.60805 | 0.60805 | 0.0 | 84.87 Neigh | 0.0089819 | 0.0089819 | 0.0089819 | 0.0 | 1.25 Comm | 0.025309 | 0.025309 | 0.025309 | 0.0 | 3.53 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.07 Other | | 0.07351 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54153 ave 54153 max 54153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54153 Ave neighs/atom = 466.836 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 : 1027866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027866 -20.604211 -20.604211 -0.089882381 0.36497951 -0.03448276 -0.60014389 -20.604211 0 1027900 -20.604212 -20.604212 -0.059221138 -0.03347852 -0.064437778 -0.079747117 -20.604212 0 1028000 -20.604212 -20.604212 -0.0079017152 0.0043364995 -0.012005925 -0.01603572 -20.604212 0 1028100 -20.604212 -20.604212 -0.0055831241 -0.0089477543 -0.0045244944 -0.0032771236 -20.604212 0 1028200 -20.604212 -20.604212 -0.0020867271 -0.0029261699 -0.0020097146 -0.0013242969 -20.604212 0 1028229 -20.604212 -20.604212 -8.7948322e-07 -2.4318416e-05 -2.2519454e-05 4.419942e-05 -20.604212 0 Loop time of 0.496457 on 1 procs for 363 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 = -20.6042105799 -20.6042122212 -20.6042122212 Force two-norm initial, final = 0.00203879 1.61569e-07 Force max component initial, final = 0.000767512 5.65258e-08 Final line search alpha, max atom move = 0.5 2.82629e-08 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42723 | 0.42723 | 0.42723 | 0.0 | 86.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017494 | 0.017494 | 0.017494 | 0.0 | 3.52 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.07 Other | | 0.05128 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54162 ave 54162 max 54162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54162 Ave neighs/atom = 466.914 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 : 1028229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028229 -20.605674 -20.605674 -6.1615882 2.0517355 -0.32999759 -20.206502 -20.605674 0 1028300 -20.605697 -20.605697 0.67665438 1.7427001 0.037405309 0.24985775 -20.605697 0 1028400 -20.605698 -20.605698 -0.050094557 0.60707153 -0.45275681 -0.30459839 -20.605698 0 1028500 -20.605698 -20.605698 -0.072669304 -0.017412065 -0.23820345 0.037607604 -20.605698 0 1028600 -20.605699 -20.605699 0.074151649 0.013834358 0.19773853 0.010882056 -20.605699 0 1028700 -20.605699 -20.605699 0.00012334613 0.00096132845 -0.00019367983 -0.00039761022 -20.605699 0 1028764 -20.605699 -20.605699 -5.1658526e-06 -5.5510167e-05 1.6769563e-05 2.3243046e-05 -20.605699 0 Loop time of 0.761666 on 1 procs for 535 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 = -20.6056744759 -20.605698523 -20.605698523 Force two-norm initial, final = 0.0268712 2.48568e-07 Force max component initial, final = 0.0258417 7.09854e-08 Final line search alpha, max atom move = 0.5 3.54927e-08 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65062 | 0.65062 | 0.65062 | 0.0 | 85.42 Neigh | 0.0053649 | 0.0053649 | 0.0053649 | 0.0 | 0.70 Comm | 0.027263 | 0.027263 | 0.027263 | 0.0 | 3.58 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.07 Other | | 0.07774 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54183 ave 54183 max 54183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54183 Ave neighs/atom = 467.095 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028764 -20.608557 -20.608557 -12.250945 4.0541067 -0.73210254 -40.074839 -20.608557 0 1028800 -20.608641 -20.608641 0.64737167 1.1450018 0.34441391 0.4526993 -20.608641 0 1028900 -20.608646 -20.608646 -0.0053191592 -0.16119287 0.12014749 0.025087904 -20.608646 0 1029000 -20.608646 -20.608646 -0.0011767591 0.0032857643 0.0029854098 -0.0098014516 -20.608646 0 1029100 -20.608646 -20.608646 -0.00019412015 0.0017633417 -0.0018246377 -0.00052106435 -20.608646 0 1029142 -20.608646 -20.608646 7.0494888e-06 1.1975042e-06 -6.1571865e-06 2.6108149e-05 -20.608646 0 Loop time of 0.52794 on 1 procs for 378 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 = -20.6085571521 -20.6086462481 -20.6086462481 Force two-norm initial, final = 0.0531562 1.25234e-07 Force max component initial, final = 0.0512472 3.40263e-08 Final line search alpha, max atom move = 0.5 1.70132e-08 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44411 | 0.44411 | 0.44411 | 0.0 | 84.12 Neigh | 0.012171 | 0.012171 | 0.012171 | 0.0 | 2.31 Comm | 0.019051 | 0.019051 | 0.019051 | 0.0 | 3.61 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.07 Other | | 0.05213 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54155 ave 54155 max 54155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54155 Ave neighs/atom = 466.853 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 : 1029142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029142 -20.612901 -20.612901 -18.484716 4.8613416 -0.95776238 -59.357728 -20.612901 0 1029200 -20.613096 -20.613096 1.9614141 1.3018345 4.0771006 0.50530737 -20.613096 0 1029300 -20.613098 -20.613098 0.051486932 -0.21504466 -0.035577959 0.40508342 -20.613098 0 1029400 -20.613099 -20.613099 0.11184892 0.40176061 -0.10671709 0.040503237 -20.613099 0 1029500 -20.613099 -20.613099 0.044233832 0.032924925 0.061769474 0.038007097 -20.613099 0 1029600 -20.613099 -20.613099 -0.0012300721 0.00025199299 0.00085065959 -0.004792869 -20.613099 0 1029700 -20.613099 -20.613099 -0.00039163735 -1.5841467e-05 -0.001168566 9.4954544e-06 -20.613099 0 1029800 -20.613099 -20.613099 2.1774312e-05 -6.2242518e-06 3.2196911e-05 3.9350276e-05 -20.613099 0 1029848 -20.613099 -20.613099 -2.6961635e-10 -5.9470876e-08 3.6925368e-08 2.1736658e-08 -20.613099 0 Loop time of 0.939222 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6129011647 -20.6130985961 -20.6130985961 Force two-norm initial, final = 0.078582 8.26054e-09 Force max component initial, final = 0.0758952 1.55218e-09 Final line search alpha, max atom move = 0.5 7.76088e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79967 | 0.79967 | 0.79967 | 0.0 | 85.14 Neigh | 0.014907 | 0.014907 | 0.014907 | 0.0 | 1.59 Comm | 0.033232 | 0.033232 | 0.033232 | 0.0 | 3.54 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.07 Other | | 0.0906 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54220 ave 54220 max 54220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54220 Ave neighs/atom = 467.414 Neighbor list builds = 15 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 : 1029848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029848 -20.61877 -20.61877 -24.24964 6.46736 -1.1746091 -78.04167 -20.61877 0 1029900 -20.619106 -20.619106 0.44336042 0.8405056 0.54486367 -0.055287994 -20.619106 0 1030000 -20.619117 -20.619117 0.0089566059 0.25806678 0.076403567 -0.30760053 -20.619117 0 1030100 -20.619118 -20.619118 0.014421096 -0.0022012288 0.12061934 -0.075154823 -20.619118 0 1030200 -20.619118 -20.619118 -0.019127224 -0.019892382 0.058654662 -0.096143953 -20.619118 0 1030300 -20.619118 -20.619118 -0.0011529048 -0.0019923477 -0.006117175 0.0046508082 -20.619118 0 1030400 -20.619118 -20.619118 -0.0014741219 0.00025631148 -0.0021748355 -0.0025038416 -20.619118 0 1030500 -20.619118 -20.619118 -0.00022628318 -0.00034269796 -0.00036968521 3.3533627e-05 -20.619118 0 1030600 -20.619118 -20.619118 4.5131361e-05 9.2693694e-05 -5.0728916e-05 9.3429306e-05 -20.619118 0 1030700 -20.619118 -20.619118 5.6882214e-07 -1.5154598e-06 1.6030044e-06 1.6189218e-06 -20.619118 0 1030792 -20.619118 -20.619118 -2.7771027e-07 9.1104292e-08 -3.9121368e-07 -5.3302141e-07 -20.619118 0 Loop time of 1.31277 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 = -20.6187696573 -20.6191177315 -20.6191177315 Force two-norm initial, final = 0.103336 1.06358e-09 Force max component initial, final = 0.0997633 6.81377e-10 Final line search alpha, max atom move = 1 6.81377e-10 Iterations, force evaluations = 944 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1138 | 1.1138 | 1.1138 | 0.0 | 84.85 Neigh | 0.019377 | 0.019377 | 0.019377 | 0.0 | 1.48 Comm | 0.047025 | 0.047025 | 0.047025 | 0.0 | 3.58 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.07 Other | | 0.1314 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54230 ave 54230 max 54230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54230 Ave neighs/atom = 467.5 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030792 -20.62623 -20.62623 -30.59325 6.8065426 -1.6385815 -96.947711 -20.62623 0 1030800 -20.626597 -20.626597 -5.216054 -5.4467988 3.2448422 -13.446205 -20.626597 0 1030900 -20.626774 -20.626774 0.41847534 -0.18086959 1.3526269 0.083668692 -20.626774 0 1031000 -20.626775 -20.626775 -0.23812433 0.13546181 -0.28476736 -0.56506744 -20.626775 0 1031100 -20.626775 -20.626775 -0.010815515 0.0051147971 -0.014556605 -0.023004736 -20.626775 0 1031200 -20.626775 -20.626775 -0.0010901923 -0.0037174861 0.00067407718 -0.00022716808 -20.626775 0 1031300 -20.626775 -20.626775 -4.6567105e-06 6.5476632e-06 -1.2495049e-05 -8.0227455e-06 -20.626775 0 1031311 -20.626775 -20.626775 8.9789658e-05 0.00013970694 4.4818966e-05 8.4843068e-05 -20.626775 0 Loop time of 0.710918 on 1 procs for 519 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6262296605 -20.626774672 -20.626774672 Force two-norm initial, final = 0.128237 2.19453e-07 Force max component initial, final = 0.123897 1.78473e-07 Final line search alpha, max atom move = 1 1.78473e-07 Iterations, force evaluations = 519 1037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59245 | 0.59245 | 0.59245 | 0.0 | 83.34 Neigh | 0.023919 | 0.023919 | 0.023919 | 0.0 | 3.36 Comm | 0.02561 | 0.02561 | 0.02561 | 0.0 | 3.60 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.07 Other | | 0.06834 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54260 ave 54260 max 54260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54260 Ave neighs/atom = 467.759 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 : 1031311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031311 -20.635357 -20.635357 -36.247876 7.1935683 -1.4860196 -114.45118 -20.635357 0 1031400 -20.636129 -20.636129 -1.7475206 -1.776988 -3.6445566 0.17898273 -20.636129 0 1031500 -20.636135 -20.636135 -0.42360545 -0.46337651 -0.27892733 -0.52851252 -20.636135 0 1031600 -20.636136 -20.636136 -0.22200884 -0.34783498 -0.27597509 -0.042216434 -20.636136 0 1031700 -20.636137 -20.636137 0.0046502824 0.0051213178 0.012539595 -0.0037100652 -20.636137 0 1031800 -20.636137 -20.636137 -0.056588603 -0.04542933 0.0063404616 -0.13067694 -20.636137 0 1031900 -20.636137 -20.636137 -0.00037848216 0.00066341328 -0.0015528012 -0.00024605853 -20.636137 0 1032000 -20.636137 -20.636137 -0.00075951794 -0.00081678485 -0.00058223801 -0.00087953096 -20.636137 0 1032100 -20.636137 -20.636137 2.3991514e-05 3.2985185e-05 2.1400555e-05 1.7588801e-05 -20.636137 0 1032200 -20.636137 -20.636137 1.0880192e-07 1.2218163e-07 6.9218425e-08 1.350057e-07 -20.636137 0 1032231 -20.636137 -20.636137 -1.021452e-08 3.2037785e-08 8.6930865e-10 -6.3550655e-08 -20.636137 0 Loop time of 1.27278 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 = -20.6353569784 -20.6361370278 -20.6361370278 Force two-norm initial, final = 0.151369 9.12078e-11 Force max component initial, final = 0.146214 8.11877e-11 Final line search alpha, max atom move = 1 8.11877e-11 Iterations, force evaluations = 920 1839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0754 | 1.0754 | 1.0754 | 0.0 | 84.49 Neigh | 0.024383 | 0.024383 | 0.024383 | 0.0 | 1.92 Comm | 0.045815 | 0.045815 | 0.045815 | 0.0 | 3.60 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.07 Other | | 0.1261 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54248 ave 54248 max 54248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54248 Ave neighs/atom = 467.655 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 : 1032231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032231 -20.646194 -20.646194 -42.333686 6.2664535 -1.5439745 -131.72354 -20.646194 0 1032300 -20.647222 -20.647222 -3.2965905 -3.2065151 -3.7034997 -2.9797566 -20.647222 0 1032400 -20.647247 -20.647247 -0.20527034 -0.83095378 -0.27471846 0.48986121 -20.647247 0 1032500 -20.647248 -20.647248 0.033719306 -0.36416941 0.1095131 0.35581422 -20.647248 0 1032600 -20.647248 -20.647248 0.14758799 0.095103803 0.26116451 0.086495662 -20.647248 0 1032700 -20.647248 -20.647248 0.0053794471 0.0059649005 0.0050956131 0.0050778278 -20.647248 0 1032800 -20.647248 -20.647248 0.0021903423 -0.0020676225 0.0041478207 0.0044908288 -20.647248 0 1032850 -20.647248 -20.647248 -0.0015657913 -0.00064315761 -0.002346712 -0.0017075042 -20.647248 0 Loop time of 0.904577 on 1 procs for 619 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 = -20.6461940812 -20.6472484485 -20.6472484485 Force two-norm initial, final = 0.174082 3.79979e-06 Force max component initial, final = 0.16821 2.99545e-06 Final line search alpha, max atom move = 1 2.99545e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7472 | 0.7472 | 0.7472 | 0.0 | 82.60 Neigh | 0.033854 | 0.033854 | 0.033854 | 0.0 | 3.74 Comm | 0.033003 | 0.033003 | 0.033003 | 0.0 | 3.65 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.07 Other | | 0.08976 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54280 ave 54280 max 54280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54280 Ave neighs/atom = 467.931 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 : 1032850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032850 -20.658739 -20.658739 -47.78173 4.883918 -1.2856369 -146.94347 -20.658739 0 1032900 -20.660008 -20.660008 -0.23662834 -15.444374 6.3611077 8.373381 -20.660008 0 1033000 -20.660078 -20.660078 -0.055972348 -0.13332628 0.21995112 -0.25454189 -20.660078 0 1033100 -20.660078 -20.660078 0.21305529 0.27044037 -0.0054803276 0.37420583 -20.660078 0 1033200 -20.660078 -20.660078 0.02908048 -0.011619118 0.040229811 0.058630748 -20.660078 0 1033300 -20.660078 -20.660078 -0.0014326014 -0.001724383 -0.0012983439 -0.0012750772 -20.660078 0 1033400 -20.660078 -20.660078 -3.6443544e-05 -2.9902235e-05 -3.3761148e-05 -4.566725e-05 -20.660078 0 1033500 -20.660078 -20.660078 -1.4785885e-06 -5.7553273e-07 -9.204164e-07 -2.9398163e-06 -20.660078 0 1033600 -20.660078 -20.660078 -7.5981732e-08 -1.7144815e-07 -1.6499175e-07 1.0849471e-07 -20.660078 0 1033700 -20.660078 -20.660078 -2.8655411e-07 -2.5075404e-07 -2.8131063e-07 -3.2759765e-07 -20.660078 0 1033800 -20.660078 -20.660078 -3.1296343e-09 5.2054762e-10 -1.9364319e-10 -9.7158075e-09 -20.660078 0 1033900 -20.660078 -20.660078 1.7505319e-10 -1.7974322e-10 -2.8247115e-10 9.8737392e-10 -20.660078 0 Loop time of 1.47395 on 1 procs for 1050 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6587389225 -20.6600780886 -20.6600780886 Force two-norm initial, final = 0.194133 1.76591e-12 Force max component initial, final = 0.187555 1.26029e-12 Final line search alpha, max atom move = 1 1.26029e-12 Iterations, force evaluations = 1050 2097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2388 | 1.2388 | 1.2388 | 0.0 | 84.05 Neigh | 0.035224 | 0.035224 | 0.035224 | 0.0 | 2.39 Comm | 0.053131 | 0.053131 | 0.053131 | 0.0 | 3.60 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.07 Other | | 0.1455 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54327 ave 54327 max 54327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54327 Ave neighs/atom = 468.336 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 : 1033900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033900 -20.672836 -20.672836 -52.553517 2.3019322 -0.18935753 -159.77312 -20.672836 0 1034000 -20.674426 -20.674426 -1.1397058 -0.9365188 -1.7395092 -0.74308935 -20.674426 0 1034100 -20.674439 -20.674439 0.51364179 1.4619976 0.91998132 -0.84105359 -20.674439 0 1034200 -20.674439 -20.674439 0.28067917 0.35171265 0.15949654 0.33082833 -20.674439 0 1034300 -20.67444 -20.67444 -0.00560832 -0.0064234729 0.20927078 -0.21967226 -20.67444 0 1034400 -20.67444 -20.67444 0.0011805399 -0.0016412906 0.0097340562 -0.004551146 -20.67444 0 1034406 -20.67444 -20.67444 0.0036622555 0.013705838 -0.0025866509 -0.00013242058 -20.67444 0 Loop time of 0.748586 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 = -20.6728355688 -20.6744397525 -20.6744397525 Force two-norm initial, final = 0.210975 1.8953e-05 Force max component initial, final = 0.203822 1.74727e-05 Final line search alpha, max atom move = 1 1.74727e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60476 | 0.60476 | 0.60476 | 0.0 | 80.79 Neigh | 0.044134 | 0.044134 | 0.044134 | 0.0 | 5.90 Comm | 0.027663 | 0.027663 | 0.027663 | 0.0 | 3.70 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.06 Other | | 0.07144 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54415 ave 54415 max 54415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54415 Ave neighs/atom = 469.095 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 : 1034406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034406 -20.688085 -20.688085 -55.195986 -1.7293808 1.4274863 -165.28606 -20.688085 0 1034500 -20.689824 -20.689824 3.2113431 0.59587346 3.8032697 5.2348861 -20.689824 0 1034600 -20.689846 -20.689846 0.0011940382 0.088536817 0.13449865 -0.21945335 -20.689846 0 1034700 -20.689847 -20.689847 0.029713776 0.054232309 0.016056936 0.018852082 -20.689847 0 1034800 -20.689847 -20.689847 -7.2215294e-05 0.00050761472 0.00062551679 -0.0013497774 -20.689847 0 1034900 -20.689847 -20.689847 -4.9415934e-06 8.8410294e-05 5.6311583e-05 -0.00015954666 -20.689847 0 1035000 -20.689847 -20.689847 1.1167178e-05 5.1292177e-05 8.1538616e-05 -9.9329258e-05 -20.689847 0 1035100 -20.689847 -20.689847 -2.7184869e-06 4.0093158e-05 5.5100766e-05 -0.00010334938 -20.689847 0 1035112 -20.689847 -20.689847 -2.4591322e-08 2.2306972e-06 -2.4746447e-06 1.7017352e-07 -20.689847 0 Loop time of 1.06872 on 1 procs for 706 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 = -20.6880849988 -20.689846565 -20.689846565 Force two-norm initial, final = 0.218409 2.3763e-08 Force max component initial, final = 0.210735 4.54424e-09 Final line search alpha, max atom move = 0.5 2.27212e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87014 | 0.87014 | 0.87014 | 0.0 | 81.42 Neigh | 0.055907 | 0.055907 | 0.055907 | 0.0 | 5.23 Comm | 0.038714 | 0.038714 | 0.038714 | 0.0 | 3.62 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.07 Other | | 0.1031 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54431 ave 54431 max 54431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54431 Ave neighs/atom = 469.233 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035112 -20.703646 -20.703646 -55.40154 -8.0301667 3.8720692 -162.04652 -20.703646 0 1035200 -20.705348 -20.705348 -2.6103012 -6.9384052 9.1435861 -10.036085 -20.705348 0 1035300 -20.705371 -20.705371 -0.14185809 0.078123149 0.66888508 -1.1725825 -20.705371 0 1035400 -20.705372 -20.705372 0.97770438 0.46827939 1.77083 0.69400379 -20.705372 0 1035500 -20.705374 -20.705374 0.22072251 0.32932216 0.77245624 -0.43961085 -20.705374 0 1035600 -20.705375 -20.705375 0.010127643 -0.0089000296 0.025254928 0.014028032 -20.705375 0 1035700 -20.705375 -20.705375 0.00018848777 0.0009151559 -0.00062475963 0.00027506703 -20.705375 0 1035800 -20.705375 -20.705375 2.5549779e-05 4.5103899e-05 2.4226847e-05 7.3185896e-06 -20.705375 0 1035828 -20.705375 -20.705375 -5.6528876e-07 -1.8616248e-06 2.1662187e-07 -5.0863403e-08 -20.705375 0 Loop time of 1.04906 on 1 procs for 716 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.70364627 -20.7053745473 -20.7053745473 Force two-norm initial, final = 0.214553 1.44147e-08 Force max component initial, final = 0.206485 2.69729e-09 Final line search alpha, max atom move = 0.5 1.34864e-09 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86364 | 0.86364 | 0.86364 | 0.0 | 82.33 Neigh | 0.045064 | 0.045064 | 0.045064 | 0.0 | 4.30 Comm | 0.038088 | 0.038088 | 0.038088 | 0.0 | 3.63 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.07 Other | | 0.1014 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54505 ave 54505 max 54505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54505 Ave neighs/atom = 469.871 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 : 1035828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035828 -20.718143 -20.718143 -50.93419 -15.180564 8.0462145 -145.66822 -20.718143 0 1035900 -20.71953 -20.71953 0.28021165 1.1428606 -1.6081817 1.305956 -20.71953 0 1036000 -20.719551 -20.719551 -0.053178111 0.18159985 -0.088731248 -0.25240294 -20.719551 0 1036100 -20.719551 -20.719551 0.10288424 0.075028457 0.15433689 0.079287384 -20.719551 0 1036200 -20.719551 -20.719551 -0.076973079 -0.044229861 -0.11757594 -0.069113439 -20.719551 0 1036300 -20.719551 -20.719551 0.0012289535 -0.0018916863 0.010081518 -0.0045029712 -20.719551 0 1036400 -20.719551 -20.719551 5.6405594e-05 -0.00030949579 -0.00076638914 0.0012451017 -20.719551 0 1036500 -20.719551 -20.719551 -0.00029312918 0.0008027997 0.00011609593 -0.0017982832 -20.719551 0 1036600 -20.719551 -20.719551 -2.1377735e-05 5.1430485e-06 2.059354e-05 -8.9869792e-05 -20.719551 0 1036700 -20.719551 -20.719551 -5.0950404e-07 -6.2964482e-07 -4.8022265e-07 -4.1864464e-07 -20.719551 0 1036800 -20.719551 -20.719551 -8.2118888e-10 -1.1665101e-09 -2.9860612e-10 -9.9845046e-10 -20.719551 0 1036853 -20.719551 -20.719551 -1.0962367e-09 -1.525372e-09 -1.5454237e-09 -2.1791436e-10 -20.719551 0 Loop time of 1.43302 on 1 procs for 1025 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 = -20.7181434833 -20.719550918 -20.719550918 Force two-norm initial, final = 0.193957 2.86757e-12 Force max component initial, final = 0.185512 1.96716e-12 Final line search alpha, max atom move = 1 1.96716e-12 Iterations, force evaluations = 1025 2049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1957 | 1.1957 | 1.1957 | 0.0 | 83.44 Neigh | 0.046823 | 0.046823 | 0.046823 | 0.0 | 3.27 Comm | 0.051657 | 0.051657 | 0.051657 | 0.0 | 3.60 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.07 Other | | 0.1376 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54558 ave 54558 max 54558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54558 Ave neighs/atom = 470.328 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 : 1036853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036853 -20.729656 -20.729656 -40.252953 -22.67907 14.64649 -112.72628 -20.729656 0 1036900 -20.730435 -20.730435 0.069090209 3.3446291 -1.0198435 -2.117515 -20.730435 0 1037000 -20.730494 -20.730494 0.088162277 0.21981861 0.058209442 -0.013541223 -20.730494 0 1037100 -20.730494 -20.730494 0.0024887367 0.050784777 -0.015181036 -0.028137531 -20.730494 0 1037200 -20.730494 -20.730494 -0.00035714326 0.00019819283 -0.0031890899 0.0019194673 -20.730494 0 1037221 -20.730494 -20.730494 6.0138907e-05 9.5987313e-05 7.1879926e-05 1.2549481e-05 -20.730494 0 Loop time of 0.53876 on 1 procs for 368 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 = -20.7296556874 -20.7304942353 -20.7304942353 Force two-norm initial, final = 0.153123 7.1591e-07 Force max component initial, final = 0.14349 1.71913e-07 Final line search alpha, max atom move = 0.5 8.59566e-08 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42914 | 0.42914 | 0.42914 | 0.0 | 79.65 Neigh | 0.039899 | 0.039899 | 0.039899 | 0.0 | 7.41 Comm | 0.019934 | 0.019934 | 0.019934 | 0.0 | 3.70 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.06 Other | | 0.04935 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54554 ave 54554 max 54554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54554 Ave neighs/atom = 470.293 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 : 1037221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037221 -20.736265 -20.736265 -22.886376 -28.923848 22.728017 -62.463297 -20.736265 0 1037300 -20.736529 -20.736529 1.9052382 3.7031498 1.4836161 0.52894869 -20.736529 0 1037400 -20.736534 -20.736534 -0.53359638 -0.60528522 -0.0017229856 -0.99378093 -20.736534 0 1037500 -20.736535 -20.736535 -0.516558 -0.22186828 -0.60668407 -0.72112163 -20.736535 0 1037600 -20.736535 -20.736535 -0.0087172257 0.0083743725 -0.020241041 -0.014285009 -20.736535 0 1037700 -20.736535 -20.736535 -0.0079921148 -0.005537197 0.0031265544 -0.021565702 -20.736535 0 1037800 -20.736535 -20.736535 -0.0031994544 -0.012892691 0.0068705636 -0.0035762355 -20.736535 0 1037900 -20.736535 -20.736535 0.00018270823 -0.002141438 0.0018965863 0.00079297642 -20.736535 0 1038000 -20.736535 -20.736535 -0.002560102 -0.00041128256 -0.0060491918 -0.0012198318 -20.736535 0 1038100 -20.736535 -20.736535 -3.0806846e-05 -1.3583464e-05 8.0518455e-05 -0.00015935553 -20.736535 0 1038158 -20.736535 -20.736535 -5.957039e-05 0.00015834174 -0.00019547753 -0.00014157538 -20.736535 0 Loop time of 1.25813 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 = -20.7362652987 -20.7365348594 -20.7365348594 Force two-norm initial, final = 0.0952108 3.77723e-07 Force max component initial, final = 0.0794817 2.48651e-07 Final line search alpha, max atom move = 1 2.48651e-07 Iterations, force evaluations = 937 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0727 | 1.0727 | 1.0727 | 0.0 | 85.26 Neigh | 0.018087 | 0.018087 | 0.018087 | 0.0 | 1.44 Comm | 0.04427 | 0.04427 | 0.04427 | 0.0 | 3.52 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.07 Other | | 0.122 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54566 ave 54566 max 54566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54566 Ave neighs/atom = 470.397 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 : 1038158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038158 -20.737076 -20.737076 -2.8526584 -33.13895 29.742636 -5.1616609 -20.737076 0 1038200 -20.7371 -20.7371 -0.099032315 0.10010432 0.55982264 -0.9570239 -20.7371 0 1038300 -20.737101 -20.737101 -0.49570188 0.28646213 -1.1301664 -0.64340133 -20.737101 0 1038400 -20.737101 -20.737101 0.060721217 0.04651233 -0.23087478 0.3665261 -20.737101 0 1038500 -20.737101 -20.737101 -0.077644617 -0.1463458 -0.054218114 -0.032369933 -20.737101 0 1038600 -20.737101 -20.737101 0.00019475341 0.0032015685 -0.0016359514 -0.00098135687 -20.737101 0 1038700 -20.737101 -20.737101 -0.00014009309 -0.00028700859 4.9045354e-05 -0.00018231603 -20.737101 0 1038800 -20.737101 -20.737101 -2.3501073e-06 6.9757161e-06 -3.3166025e-05 1.9139987e-05 -20.737101 0 1038864 -20.737101 -20.737101 4.2726011e-09 6.4229462e-08 2.2663856e-08 -7.4075515e-08 -20.737101 0 Loop time of 0.993234 on 1 procs for 706 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7370761824 -20.7371011084 -20.7371011084 Force two-norm initial, final = 0.0573676 5.44798e-09 Force max component initial, final = 0.0421596 1.17124e-09 Final line search alpha, max atom move = 0.5 5.85621e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85331 | 0.85331 | 0.85331 | 0.0 | 85.91 Neigh | 0.0019767 | 0.0019767 | 0.0019767 | 0.0 | 0.20 Comm | 0.035369 | 0.035369 | 0.035369 | 0.0 | 3.56 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.07 Other | | 0.1017 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54542 ave 54542 max 54542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54542 Ave neighs/atom = 470.19 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 : 1038864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038864 -20.73287 -20.73287 15.340181 -33.626729 34.083376 45.563897 -20.73287 0 1038900 -20.733004 -20.733004 4.9342395 4.4004581 7.1869169 3.2153436 -20.733004 0 1039000 -20.733011 -20.733011 0.11956898 1.8151783 -1.1767999 -0.27967153 -20.733011 0 1039100 -20.733013 -20.733013 0.088392439 0.058272021 0.21773711 -0.010831818 -20.733013 0 1039200 -20.733014 -20.733014 -0.0015858581 0.41398667 -0.32507909 -0.093665155 -20.733014 0 1039300 -20.733014 -20.733014 0.10675847 0.28763828 -0.0071474806 0.039784602 -20.733014 0 1039400 -20.733014 -20.733014 0.057670201 -0.0077199794 0.050099719 0.13063087 -20.733014 0 1039500 -20.733014 -20.733014 -0.0046171027 -0.0073690724 0.0029273061 -0.0094095417 -20.733014 0 1039600 -20.733014 -20.733014 0.00018304679 7.530306e-05 4.9808421e-05 0.00042402888 -20.733014 0 1039700 -20.733014 -20.733014 -1.0136746e-06 -2.9747858e-06 -1.5702065e-06 1.5039684e-06 -20.733014 0 1039800 -20.733014 -20.733014 -4.4836187e-08 -1.2154095e-08 -1.2120767e-08 -1.102337e-07 -20.733014 0 1039900 -20.733014 -20.733014 6.4908216e-10 -3.6078643e-10 2.2322365e-09 7.5796377e-11 -20.733014 0 1039902 -20.733014 -20.733014 -9.9585307e-11 -3.2332633e-10 -1.8392331e-10 2.0849372e-10 -20.733014 0 Loop time of 1.44974 on 1 procs for 1038 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 = -20.7328699474 -20.7330138045 -20.7330138045 Force two-norm initial, final = 0.0859482 6.17252e-13 Force max component initial, final = 0.0579654 4.11471e-13 Final line search alpha, max atom move = 1 4.11471e-13 Iterations, force evaluations = 1038 2075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2416 | 1.2416 | 1.2416 | 0.0 | 85.64 Neigh | 0.0094452 | 0.0094452 | 0.0094452 | 0.0 | 0.65 Comm | 0.051191 | 0.051191 | 0.051191 | 0.0 | 3.53 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.02 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.08 Other | | 0.1461 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54391 ave 54391 max 54391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54391 Ave neighs/atom = 468.888 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 : 1039902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039902 -20.72559 -20.72559 28.43707 -30.841943 34.984936 81.168217 -20.72559 0 1040000 -20.725972 -20.725972 -0.26908962 -0.15776231 -0.048050929 -0.60145563 -20.725972 0 1040100 -20.725974 -20.725974 -0.32923771 -0.48235521 -0.020448234 -0.4849097 -20.725974 0 1040200 -20.725974 -20.725974 -0.005399032 0.0082148379 -0.0082884034 -0.016123531 -20.725974 0 1040300 -20.725974 -20.725974 0.0017187252 -0.0011240656 0.0037368103 0.0025434308 -20.725974 0 1040400 -20.725974 -20.725974 4.1225098e-05 -1.4285592e-06 7.3200317e-05 5.1903537e-05 -20.725974 0 1040500 -20.725974 -20.725974 7.0361317e-07 7.5148146e-07 8.0482492e-07 5.5453315e-07 -20.725974 0 1040600 -20.725974 -20.725974 8.4600214e-08 2.0394793e-07 1.5305645e-08 3.4547066e-08 -20.725974 0 1040608 -20.725974 -20.725974 4.4197625e-10 4.3678523e-10 8.1375573e-10 7.5387801e-11 -20.725974 0 Loop time of 0.970013 on 1 procs for 706 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 = -20.7255902441 -20.7259738681 -20.7259738681 Force two-norm initial, final = 0.122846 9.38754e-11 Force max component initial, final = 0.103273 2.57009e-11 Final line search alpha, max atom move = 0.5 1.28504e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81956 | 0.81956 | 0.81956 | 0.0 | 84.49 Neigh | 0.020316 | 0.020316 | 0.020316 | 0.0 | 2.09 Comm | 0.0347 | 0.0347 | 0.0347 | 0.0 | 3.58 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.07 Other | | 0.09459 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54361 ave 54361 max 54361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54361 Ave neighs/atom = 468.629 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040608 -20.717167 -20.717167 34.674194 -26.830439 32.959409 97.893611 -20.717167 0 1040700 -20.717692 -20.717692 0.012866924 0.50261922 -0.44625759 -0.017760862 -20.717692 0 1040800 -20.717695 -20.717695 -0.317535 -0.37622049 -0.058492874 -0.51789162 -20.717695 0 1040900 -20.717696 -20.717696 -0.18456257 -0.23601244 -0.12318735 -0.19448793 -20.717696 0 1041000 -20.717696 -20.717696 -0.0012807374 -0.0086314235 0.00032829209 0.0044609193 -20.717696 0 1041100 -20.717696 -20.717696 -7.0890731e-05 4.9591038e-05 -5.914053e-05 -0.0002031227 -20.717696 0 1041200 -20.717696 -20.717696 -1.3827862e-06 3.4732941e-06 -1.0131943e-06 -6.6084583e-06 -20.717696 0 1041233 -20.717696 -20.717696 7.3810492e-07 -1.1428162e-06 6.7826161e-07 2.6788694e-06 -20.717696 0 Loop time of 1.11058 on 1 procs for 625 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7171669071 -20.717695836 -20.717695836 Force two-norm initial, final = 0.140391 3.83105e-09 Force max component initial, final = 0.124581 3.40897e-09 Final line search alpha, max atom move = 1 3.40897e-09 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92038 | 0.92038 | 0.92038 | 0.0 | 82.87 Neigh | 0.023533 | 0.023533 | 0.023533 | 0.0 | 2.12 Comm | 0.045419 | 0.045419 | 0.045419 | 0.0 | 4.09 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.06 Other | | 0.1205 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54289 ave 54289 max 54289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54289 Ave neighs/atom = 468.009 Neighbor list builds = 23 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 : 1041233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041233 -20.70897 -20.70897 34.352837 -22.849746 28.758896 97.149361 -20.70897 0 1041300 -20.709476 -20.709476 -0.30140223 -0.13373461 0.0094105742 -0.77988266 -20.709476 0 1041400 -20.709486 -20.709486 0.64699125 0.28455795 0.35349929 1.3029165 -20.709486 0 1041500 -20.709487 -20.709487 0.017333515 -0.14214152 0.3742323 -0.18009023 -20.709487 0 1041600 -20.709488 -20.709488 -0.1238593 -0.70485372 0.054710276 0.27856555 -20.709488 0 1041700 -20.709488 -20.709488 0.00022199478 -0.0085644769 0.0022286223 0.007001839 -20.709488 0 1041800 -20.709488 -20.709488 -0.006140285 -0.0043186968 -0.0095399113 -0.004562247 -20.709488 0 1041900 -20.709488 -20.709488 -0.000158466 1.3094759e-05 0.00037561571 -0.00086410848 -20.709488 0 1041960 -20.709488 -20.709488 -4.7194654e-05 -4.3816522e-06 -3.7146855e-05 -0.00010005545 -20.709488 0 Loop time of 1.04565 on 1 procs for 727 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 = -20.7089702642 -20.7094875777 -20.7094875777 Force two-norm initial, final = 0.136847 6.22351e-07 Force max component initial, final = 0.123669 1.27362e-07 Final line search alpha, max atom move = 0.5 6.36808e-08 Iterations, force evaluations = 727 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87557 | 0.87557 | 0.87557 | 0.0 | 83.74 Neigh | 0.027888 | 0.027888 | 0.027888 | 0.0 | 2.67 Comm | 0.037587 | 0.037587 | 0.037587 | 0.0 | 3.59 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.07 Other | | 0.1037 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54293 ave 54293 max 54293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54293 Ave neighs/atom = 468.043 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 : 1041960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041960 -20.701761 -20.701761 31.211667 -18.276763 23.934861 87.976902 -20.701761 0 1042000 -20.702154 -20.702154 -5.996483 -5.3023083 -15.331563 2.6444224 -20.702154 0 1042100 -20.702176 -20.702176 -0.23058927 -0.14539721 -0.12530016 -0.42107046 -20.702176 0 1042200 -20.702176 -20.702176 -0.2089741 -0.0093571677 -0.21742491 -0.40014023 -20.702176 0 1042300 -20.702177 -20.702177 -0.10095508 -0.10220635 -0.19170254 -0.0089563438 -20.702177 0 1042400 -20.702177 -20.702177 0.0029314806 0.041155634 -0.049326926 0.016965734 -20.702177 0 1042500 -20.702177 -20.702177 0.00012744698 3.5344626e-05 0.0011448584 -0.0007978621 -20.702177 0 1042600 -20.702177 -20.702177 2.8646617e-05 3.5726037e-05 1.4584338e-06 4.8755379e-05 -20.702177 0 1042700 -20.702177 -20.702177 2.5665029e-06 5.1836909e-06 5.9526816e-06 -3.4368639e-06 -20.702177 0 1042800 -20.702177 -20.702177 -1.1366011e-07 -1.7060696e-07 -1.4932586e-07 -2.104752e-08 -20.702177 0 1042900 -20.702177 -20.702177 2.6590855e-08 3.4768513e-08 3.2011562e-08 1.299249e-08 -20.702177 0 1043000 -20.702177 -20.702177 -3.9230421e-08 -5.24386e-08 -5.1692166e-08 -1.3560496e-08 -20.702177 0 1043087 -20.702177 -20.702177 -9.7705062e-10 -3.1094441e-09 1.1435005e-09 -9.6520822e-10 -20.702177 0 Loop time of 1.57339 on 1 procs for 1127 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7017605993 -20.7021767108 -20.7021767108 Force two-norm initial, final = 0.122511 4.42841e-12 Force max component initial, final = 0.112023 3.96071e-12 Final line search alpha, max atom move = 1 3.96071e-12 Iterations, force evaluations = 1127 2251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.323 | 1.323 | 1.323 | 0.0 | 84.09 Neigh | 0.037231 | 0.037231 | 0.037231 | 0.0 | 2.37 Comm | 0.056603 | 0.056603 | 0.056603 | 0.0 | 3.60 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.02 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.07 Other | | 0.1552 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54282 ave 54282 max 54282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54282 Ave neighs/atom = 467.948 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043087 -20.695958 -20.695958 25.198908 -13.859474 18.427421 71.028775 -20.695958 0 1043100 -20.69618 -20.69618 0.12787505 4.0411102 -2.0931885 -1.5642966 -20.69618 0 1043200 -20.696227 -20.696227 -2.5809454 -6.2414108 -0.44512092 -1.0563044 -20.696227 0 1043300 -20.696233 -20.696233 -0.02364586 -0.0050132845 -0.2715285 0.20560421 -20.696233 0 1043400 -20.696234 -20.696234 -0.010516509 -0.032041746 -0.08731604 0.087808258 -20.696234 0 1043500 -20.696234 -20.696234 0.019003624 0.021743198 0.014881657 0.020386017 -20.696234 0 1043600 -20.696234 -20.696234 0.00018929137 0.00026724537 2.7722334e-05 0.00027290642 -20.696234 0 1043652 -20.696234 -20.696234 6.9371256e-05 0.00018399717 6.4970785e-05 -4.0854188e-05 -20.696234 0 Loop time of 0.78953 on 1 procs for 565 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 = -20.6959576973 -20.696233683 -20.696233683 Force two-norm initial, final = 0.0984622 2.73931e-07 Force max component initial, final = 0.0904664 2.34413e-07 Final line search alpha, max atom move = 1 2.34413e-07 Iterations, force evaluations = 565 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66343 | 0.66343 | 0.66343 | 0.0 | 84.03 Neigh | 0.019296 | 0.019296 | 0.019296 | 0.0 | 2.44 Comm | 0.028366 | 0.028366 | 0.028366 | 0.0 | 3.59 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.07 Other | | 0.07779 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54285 ave 54285 max 54285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54285 Ave neighs/atom = 467.974 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 : 1043652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043652 -20.691758 -20.691758 18.364923 -9.8203599 13.042274 51.872854 -20.691758 0 1043700 -20.691899 -20.691899 0.022095095 4.6560272 -1.4303659 -3.159376 -20.691899 0 1043800 -20.691906 -20.691906 -0.30414028 -0.94874095 -0.79267455 0.82899465 -20.691906 0 1043900 -20.691906 -20.691906 -0.14550475 -0.28243085 0.15234852 -0.30643192 -20.691906 0 1044000 -20.691906 -20.691906 -0.038199068 0.085046181 -0.11549554 -0.084147847 -20.691906 0 1044100 -20.691906 -20.691906 -0.00059886121 -5.6565533e-05 -0.001523204 -0.00021681409 -20.691906 0 1044200 -20.691906 -20.691906 -0.00013167051 -0.0002025242 -0.00036666801 0.00017418068 -20.691906 0 1044267 -20.691906 -20.691906 -4.285244e-07 -7.3604277e-07 5.6774162e-07 -1.117272e-06 -20.691906 0 Loop time of 0.837691 on 1 procs for 615 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 = -20.6917575824 -20.6919061803 -20.6919061803 Force two-norm initial, final = 0.0717024 3.4299e-09 Force max component initial, final = 0.0660825 1.42331e-09 Final line search alpha, max atom move = 0.5 7.11653e-10 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70939 | 0.70939 | 0.70939 | 0.0 | 84.68 Neigh | 0.016103 | 0.016103 | 0.016103 | 0.0 | 1.92 Comm | 0.029746 | 0.029746 | 0.029746 | 0.0 | 3.55 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.07 Other | | 0.08173 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54326 ave 54326 max 54326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54326 Ave neighs/atom = 468.328 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 : 1044267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044267 -20.689262 -20.689262 10.594592 -6.3298989 7.3793803 30.734293 -20.689262 0 1044300 -20.689311 -20.689311 -2.8726581 -4.2594326 -3.7011115 -0.65743043 -20.689311 0 1044400 -20.689315 -20.689315 0.49532877 0.80678787 0.75418009 -0.074981648 -20.689315 0 1044500 -20.689316 -20.689316 -0.17609741 -0.19684069 -0.22856069 -0.10289085 -20.689316 0 1044600 -20.689316 -20.689316 0.098537275 -0.0032769306 0.034274083 0.26461467 -20.689316 0 1044700 -20.689316 -20.689316 -0.0065797626 0.056242255 -0.030028108 -0.045953435 -20.689316 0 1044800 -20.689316 -20.689316 6.7255803e-05 0.00016400732 0.00010195299 -6.4192904e-05 -20.689316 0 1044900 -20.689316 -20.689316 2.8230819e-05 -7.3693592e-05 5.7166913e-05 0.00010121914 -20.689316 0 1045000 -20.689316 -20.689316 -1.3724211e-06 -4.471734e-08 -3.6977744e-06 -3.7477158e-07 -20.689316 0 1045100 -20.689316 -20.689316 2.9980635e-09 -9.2051926e-08 5.7247514e-08 4.3798602e-08 -20.689316 0 1045189 -20.689316 -20.689316 2.6134207e-12 -2.7460015e-10 6.0521367e-10 -3.2277326e-10 -20.689316 0 Loop time of 1.25766 on 1 procs for 922 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6892617376 -20.6893161729 -20.6893161729 Force two-norm initial, final = 0.0425489 1.09059e-12 Force max component initial, final = 0.0391597 7.71189e-13 Final line search alpha, max atom move = 1 7.71189e-13 Iterations, force evaluations = 922 1841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0819 | 1.0819 | 1.0819 | 0.0 | 86.03 Neigh | 0.0035858 | 0.0035858 | 0.0035858 | 0.0 | 0.29 Comm | 0.044225 | 0.044225 | 0.044225 | 0.0 | 3.52 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.07 Other | | 0.1268 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54264 ave 54264 max 54264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54264 Ave neighs/atom = 467.793 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 : 1045189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045189 -20.688502 -20.688502 3.3195993 -1.7587828 2.2559912 9.4615894 -20.688502 0 1045200 -20.688507 -20.688507 -0.26317122 -0.051936149 -0.23087991 -0.5066976 -20.688507 0 1045300 -20.688509 -20.688509 -0.031122419 0.048864167 -0.068169335 -0.074062089 -20.688509 0 1045400 -20.688509 -20.688509 -0.031956517 -0.13595307 0.02672574 0.013357782 -20.688509 0 1045500 -20.688509 -20.688509 0.093264407 0.085733592 0.10697356 0.087086069 -20.688509 0 1045600 -20.688509 -20.688509 -0.00083015317 -0.0010410119 -0.0011743948 -0.00027505282 -20.688509 0 1045628 -20.688509 -20.688509 0.00048176929 0.00028076191 -0.00011777676 0.0012823227 -20.688509 0 Loop time of 0.607709 on 1 procs for 439 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6885016171 -20.6885089021 -20.6885089021 Force two-norm initial, final = 0.0132257 1.73016e-06 Force max component initial, final = 0.0120565 1.634e-06 Final line search alpha, max atom move = 1 1.634e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51924 | 0.51924 | 0.51924 | 0.0 | 85.44 Neigh | 0.004467 | 0.004467 | 0.004467 | 0.0 | 0.74 Comm | 0.021422 | 0.021422 | 0.021422 | 0.0 | 3.52 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.07 Other | | 0.06199 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54290 ave 54290 max 54290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54290 Ave neighs/atom = 468.017 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045628 -20.689486 -20.689486 -3.7166981 2.3817231 -2.4350956 -11.096722 -20.689486 0 1045700 -20.689494 -20.689494 0.59526894 0.094424857 -0.0253222 1.7167042 -20.689494 0 1045800 -20.689495 -20.689495 -0.17172048 0.13824397 -0.13444935 -0.51895605 -20.689495 0 1045900 -20.689495 -20.689495 -0.0081830828 -0.029842699 -0.092380245 0.097673696 -20.689495 0 1046000 -20.689495 -20.689495 0.023991919 0.026296808 0.023537509 0.022141442 -20.689495 0 1046100 -20.689495 -20.689495 0.025627973 0.027852125 0.027338702 0.021693093 -20.689495 0 1046200 -20.689495 -20.689495 -0.00011541875 -0.0013121722 0.0027075245 -0.0017416086 -20.689495 0 1046300 -20.689495 -20.689495 -0.0026361373 -0.0037630326 -0.0026171161 -0.0015282632 -20.689495 0 1046400 -20.689495 -20.689495 -0.00066835599 -0.0012134146 2.4333744e-05 -0.00081598714 -20.689495 0 1046500 -20.689495 -20.689495 -2.9165584e-05 -2.7657759e-05 -3.0537866e-05 -2.9301126e-05 -20.689495 0 1046600 -20.689495 -20.689495 -2.3717136e-05 -3.8877753e-05 -7.2148175e-06 -2.5058838e-05 -20.689495 0 1046616 -20.689495 -20.689495 -1.4075287e-06 -1.462104e-06 -7.6594528e-07 -1.9945367e-06 -20.689495 0 Loop time of 1.34808 on 1 procs for 988 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6894860339 -20.6894949505 -20.6894949505 Force two-norm initial, final = 0.0154314 1.10389e-08 Force max component initial, final = 0.0141405 2.54164e-09 Final line search alpha, max atom move = 1 2.54164e-09 Iterations, force evaluations = 988 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1588 | 1.1588 | 1.1588 | 0.0 | 85.96 Neigh | 0.0035822 | 0.0035822 | 0.0035822 | 0.0 | 0.27 Comm | 0.047855 | 0.047855 | 0.047855 | 0.0 | 3.55 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.07 Other | | 0.1367 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54267 ave 54267 max 54267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54267 Ave neighs/atom = 467.819 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 : 1046616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046616 -20.692206 -20.692206 -10.891802 6.1906785 -7.433008 -31.433077 -20.692206 0 1046700 -20.692264 -20.692264 -0.049276249 -0.8801731 0.22440642 0.50793793 -20.692264 0 1046800 -20.692265 -20.692265 -0.16701018 -0.29791335 -0.38538536 0.18226817 -20.692265 0 1046900 -20.692265 -20.692265 0.006277061 0.011035719 -0.0291539 0.036949364 -20.692265 0 1046994 -20.692265 -20.692265 0.0048922533 -0.0024556864 0.010295144 0.0068373022 -20.692265 0 Loop time of 0.528501 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 = -20.6922059912 -20.6922646201 -20.6922646201 Force two-norm initial, final = 0.043371 1.61874e-05 Force max component initial, final = 0.0400536 1.31174e-05 Final line search alpha, max atom move = 1 1.31174e-05 Iterations, force evaluations = 378 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44624 | 0.44624 | 0.44624 | 0.0 | 84.43 Neigh | 0.0095568 | 0.0095568 | 0.0095568 | 0.0 | 1.81 Comm | 0.019388 | 0.019388 | 0.019388 | 0.0 | 3.67 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.08 Other | | 0.05282 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54283 ave 54283 max 54283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54283 Ave neighs/atom = 467.957 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 : 1046994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046994 -20.696619 -20.696619 -17.492515 9.8314405 -12.310156 -49.998831 -20.696619 0 1047000 -20.696722 -20.696722 -4.8742381 -3.1689897 -6.1914382 -5.2622864 -20.696722 0 1047100 -20.696769 -20.696769 0.014723786 0.10399329 -0.083122321 0.023300391 -20.696769 0 1047200 -20.696769 -20.696769 0.16387572 0.13108508 0.29772675 0.062815327 -20.696769 0 1047300 -20.696769 -20.696769 0.0025397942 0.0039947636 -0.0044222442 0.0080468633 -20.696769 0 1047301 -20.696769 -20.696769 6.9140816e-05 -0.00066936442 0.00053394427 0.00034284259 -20.696769 0 Loop time of 0.642713 on 1 procs for 307 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6966194729 -20.6967692226 -20.6967692226 Force two-norm initial, final = 0.0691141 2.32615e-06 Force max component initial, final = 0.0637046 8.52681e-07 Final line search alpha, max atom move = 1 8.52681e-07 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53102 | 0.53102 | 0.53102 | 0.0 | 82.62 Neigh | 0.011137 | 0.011137 | 0.011137 | 0.0 | 1.73 Comm | 0.021059 | 0.021059 | 0.021059 | 0.0 | 3.28 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.05 Other | | 0.07908 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54247 ave 54247 max 54247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54247 Ave neighs/atom = 467.647 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 : 1047301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047301 -20.702601 -20.702601 -23.622523 13.081531 -17.05033 -66.898769 -20.702601 0 1047400 -20.702871 -20.702871 1.1700332 1.4376377 0.59622194 1.4762399 -20.702871 0 1047500 -20.702871 -20.702871 0.034994927 0.024595037 0.060955045 0.019434697 -20.702871 0 1047600 -20.702871 -20.702871 0.00047585364 0.0035591371 -0.00062125606 -0.0015103201 -20.702871 0 1047657 -20.702871 -20.702871 -6.0966583e-09 1.5796481e-07 -1.1141159e-07 -6.4843196e-08 -20.702871 0 Loop time of 0.508716 on 1 procs for 356 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7026006804 -20.7028714309 -20.7028714309 Force two-norm initial, final = 0.092605 8.15778e-08 Force max component initial, final = 0.0852234 2.07374e-08 Final line search alpha, max atom move = 0.5 1.03687e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4209 | 0.4209 | 0.4209 | 0.0 | 82.74 Neigh | 0.020074 | 0.020074 | 0.020074 | 0.0 | 3.95 Comm | 0.018637 | 0.018637 | 0.018637 | 0.0 | 3.66 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.07 Other | | 0.04871 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54258 ave 54258 max 54258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54258 Ave neighs/atom = 467.741 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047657 -20.709917 -20.709917 -28.433632 16.736389 -21.555383 -80.481902 -20.709917 0 1047700 -20.710294 -20.710294 0.55780655 0.53188134 0.51349442 0.62804389 -20.710294 0 1047800 -20.710313 -20.710313 -0.17202264 -0.19776844 -0.015403237 -0.30289624 -20.710313 0 1047900 -20.710313 -20.710313 -0.0028277798 -0.0039805405 -0.0019581641 -0.0025446348 -20.710313 0 1048000 -20.710313 -20.710313 -1.8473014e-05 -2.5547359e-05 2.827162e-05 -5.8143303e-05 -20.710313 0 1048012 -20.710313 -20.710313 8.9957358e-07 9.123205e-07 1.4236237e-06 3.6277649e-07 -20.710313 0 Loop time of 0.491188 on 1 procs for 355 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 = -20.7099165524 -20.7103131775 -20.7103131775 Force two-norm initial, final = 0.111947 1.80662e-07 Force max component initial, final = 0.102505 3.69215e-08 Final line search alpha, max atom move = 0.5 1.84608e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40619 | 0.40619 | 0.40619 | 0.0 | 82.70 Neigh | 0.019743 | 0.019743 | 0.019743 | 0.0 | 4.02 Comm | 0.017781 | 0.017781 | 0.017781 | 0.0 | 3.62 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.07 Other | | 0.04704 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54287 ave 54287 max 54287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54287 Ave neighs/atom = 467.991 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 : 1048012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048012 -20.71812 -20.71812 -31.107864 20.456445 -25.966757 -87.81328 -20.71812 0 1048100 -20.718599 -20.718599 3.3701981 0.2262094 5.5736705 4.3107144 -20.718599 0 1048200 -20.718604 -20.718604 -0.040283897 -0.094290345 -0.0039488061 -0.022612539 -20.718604 0 1048300 -20.718604 -20.718604 -0.0082489135 -0.016957306 0.0036170293 -0.011406464 -20.718604 0 1048400 -20.718604 -20.718604 0.00044681276 0.0062729284 -0.011777208 0.0068447176 -20.718604 0 1048500 -20.718604 -20.718604 -0.0024493023 0.0015443519 0.00058437143 -0.0094766302 -20.718604 0 1048590 -20.718604 -20.718604 -0.00013396604 -8.9758736e-05 -0.00031487479 2.7354005e-06 -20.718604 0 Loop time of 0.905307 on 1 procs for 578 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 = -20.718119507 -20.7186042222 -20.7186042222 Force two-norm initial, final = 0.123568 4.61733e-07 Force max component initial, final = 0.111813 4.00849e-07 Final line search alpha, max atom move = 1 4.00849e-07 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74827 | 0.74827 | 0.74827 | 0.0 | 82.65 Neigh | 0.027678 | 0.027678 | 0.027678 | 0.0 | 3.06 Comm | 0.0332 | 0.0332 | 0.0332 | 0.0 | 3.67 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.07 Other | | 0.09542 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54285 ave 54285 max 54285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54285 Ave neighs/atom = 467.974 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 : 1048590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048590 -20.726398 -20.726398 -30.713101 24.442862 -29.438326 -87.143839 -20.726398 0 1048600 -20.726775 -20.726775 -43.025514 -5.4869923 -53.320616 -70.268934 -20.726775 0 1048700 -20.726881 -20.726881 -0.093021469 -0.089086332 -0.47270388 0.28272581 -20.726881 0 1048800 -20.726882 -20.726882 -0.012261169 -0.03152497 -0.46358122 0.45832268 -20.726882 0 1048900 -20.726882 -20.726882 0.06958701 0.033724763 0.086082777 0.088953489 -20.726882 0 1049000 -20.726882 -20.726882 0.00013841262 0.0030513008 0.00071683138 -0.0033528943 -20.726882 0 1049100 -20.726882 -20.726882 0.0010629719 0.0038696051 -0.00050335367 -0.0001773358 -20.726882 0 1049200 -20.726882 -20.726882 0.00017003958 0.00048795977 -2.414186e-05 4.6300845e-05 -20.726882 0 1049296 -20.726882 -20.726882 -1.294237e-07 1.4965918e-06 -2.7538594e-07 -1.6094769e-06 -20.726882 0 Loop time of 1.00227 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 = -20.7263983984 -20.7268819392 -20.7268819392 Force two-norm initial, final = 0.125163 5.9047e-08 Force max component initial, final = 0.11093 1.26139e-08 Final line search alpha, max atom move = 0.5 6.30696e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84058 | 0.84058 | 0.84058 | 0.0 | 83.87 Neigh | 0.022959 | 0.022959 | 0.022959 | 0.0 | 2.29 Comm | 0.036479 | 0.036479 | 0.036479 | 0.0 | 3.64 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.07 Other | | 0.1013 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54321 ave 54321 max 54321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54321 Ave neighs/atom = 468.284 Neighbor list builds = 23 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 : 1049296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049296 -20.733452 -20.733452 -25.065414 28.343249 -31.774568 -71.764922 -20.733452 0 1049300 -20.733605 -20.733605 -7.4552681 49.36425 19.828108 -91.558162 -20.733605 0 1049400 -20.733794 -20.733794 0.38216006 0.3171797 0.36548934 0.46381116 -20.733794 0 1049500 -20.733796 -20.733796 -0.35527014 0.11368998 -0.91871475 -0.26078565 -20.733796 0 1049600 -20.733796 -20.733796 -0.01824817 -0.04994159 0.013863617 -0.018666538 -20.733796 0 1049700 -20.733796 -20.733796 -0.0030412683 -0.0015039826 -0.0025778925 -0.0050419297 -20.733796 0 1049800 -20.733796 -20.733796 -6.5679233e-06 -8.1606716e-07 -3.2949448e-06 -1.5592758e-05 -20.733796 0 1049897 -20.733796 -20.733796 9.2832877e-08 -1.9191828e-09 1.5898756e-07 1.2143026e-07 -20.733796 0 Loop time of 0.84664 on 1 procs for 601 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7334518685 -20.7337961964 -20.7337961964 Force two-norm initial, final = 0.109471 6.03651e-10 Force max component initial, final = 0.091328 2.02313e-10 Final line search alpha, max atom move = 1 2.02313e-10 Iterations, force evaluations = 601 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70956 | 0.70956 | 0.70956 | 0.0 | 83.81 Neigh | 0.02107 | 0.02107 | 0.02107 | 0.0 | 2.49 Comm | 0.030958 | 0.030958 | 0.030958 | 0.0 | 3.66 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.07 Other | | 0.08434 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54309 ave 54309 max 54309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54309 Ave neighs/atom = 468.181 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 : 1049897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049897 -20.737483 -20.737483 -13.895985 31.228113 -32.094531 -40.821537 -20.737483 0 1049900 -20.7375 -20.7375 1.8961821 -17.32218 20.846379 2.164347 -20.7375 0 1050000 -20.737602 -20.737602 -0.074890616 -0.77279528 1.6404079 -1.0922845 -20.737602 0 1050100 -20.737605 -20.737605 0.37274731 -0.46465238 0.81385346 0.76904086 -20.737605 0 1050200 -20.737605 -20.737605 -0.28858336 0.091697442 -0.32661267 -0.63083485 -20.737605 0 1050300 -20.737606 -20.737606 -0.0076200578 0.013462879 -0.053176852 0.0168538 -20.737606 0 1050400 -20.737606 -20.737606 -0.0024657607 -0.0013722513 -0.003096798 -0.0029282327 -20.737606 0 1050500 -20.737606 -20.737606 -0.0024171759 -0.0020758701 -0.0030220887 -0.0021535691 -20.737606 0 1050600 -20.737606 -20.737606 -8.7519119e-05 -5.2155048e-05 -0.00013295572 -7.7446589e-05 -20.737606 0 1050604 -20.737606 -20.737606 -5.3669449e-07 -5.4146098e-07 -4.2201412e-07 -6.4660838e-07 -20.737606 0 Loop time of 0.985693 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 = linesearch alpha is zero Energy initial, next-to-last, final = -20.7374829824 -20.7376055733 -20.7376055733 Force two-norm initial, final = 0.0786667 4.71038e-08 Force max component initial, final = 0.0519381 1.53689e-08 Final line search alpha, max atom move = 0.5 7.68445e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84094 | 0.84094 | 0.84094 | 0.0 | 85.31 Neigh | 0.0073278 | 0.0073278 | 0.0073278 | 0.0 | 0.74 Comm | 0.035227 | 0.035227 | 0.035227 | 0.0 | 3.57 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.07 Other | | 0.1013 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54473 ave 54473 max 54473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54473 Ave neighs/atom = 469.595 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 : 1050604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050604 -20.736611 -20.736611 4.2179075 32.566936 -29.449564 9.5363506 -20.736611 0 1050700 -20.73664 -20.73664 -0.0092151609 -0.049165857 0.072404133 -0.05088376 -20.73664 0 1050800 -20.73664 -20.73664 -0.15199233 -0.30254531 -0.13322506 -0.020206629 -20.73664 0 1050900 -20.73664 -20.73664 -0.047736757 -0.0097241888 -0.01381869 -0.11966739 -20.73664 0 1051000 -20.73664 -20.73664 0.0050384414 -0.073576852 0.047562814 0.041129362 -20.73664 0 1051100 -20.73664 -20.73664 -0.0012624601 -0.001731281 -0.00025777462 -0.0017983248 -20.73664 0 1051200 -20.73664 -20.73664 3.0270442e-05 0.00061427218 0.00046440122 -0.00098786207 -20.73664 0 1051300 -20.73664 -20.73664 1.7647156e-05 1.9373261e-05 1.5391541e-05 1.8176665e-05 -20.73664 0 1051310 -20.73664 -20.73664 2.402134e-08 1.8038974e-07 -8.8493784e-08 -1.9831932e-08 -20.73664 0 Loop time of 1.03987 on 1 procs for 706 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 = -20.7366112783 -20.736640097 -20.736640097 Force two-norm initial, final = 0.0575959 2.37951e-08 Force max component initial, final = 0.0414308 5.22606e-09 Final line search alpha, max atom move = 0.5 2.61303e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88373 | 0.88373 | 0.88373 | 0.0 | 84.98 Neigh | 0.0070591 | 0.0070591 | 0.0070591 | 0.0 | 0.68 Comm | 0.037432 | 0.037432 | 0.037432 | 0.0 | 3.60 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.07 Other | | 0.1107 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54497 ave 54497 max 54497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54497 Ave neighs/atom = 469.802 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 : 1051310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051310 -20.72984 -20.72984 26.749099 31.029658 -23.830488 73.048129 -20.72984 0 1051400 -20.730162 -20.730162 0.028511443 -0.059819815 -0.034682614 0.18003676 -20.730162 0 1051500 -20.730164 -20.730164 -0.14201939 -0.072959774 -0.077781766 -0.27531663 -20.730164 0 1051600 -20.730164 -20.730164 -0.045668685 -0.083768086 -0.077833425 0.024595456 -20.730164 0 1051700 -20.730164 -20.730164 -0.017727189 0.049835241 -0.092744741 -0.010272068 -20.730164 0 1051800 -20.730164 -20.730164 0.0013771354 0.0015889708 0.00074123649 0.0018011988 -20.730164 0 1051879 -20.730164 -20.730164 2.4472568e-06 9.5829847e-06 -1.2751391e-05 1.0510177e-05 -20.730164 0 Loop time of 0.864624 on 1 procs for 569 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 = -20.7298397803 -20.7301639165 -20.7301639165 Force two-norm initial, final = 0.108981 5.71228e-08 Force max component initial, final = 0.092933 1.62282e-08 Final line search alpha, max atom move = 0.5 8.11408e-09 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72368 | 0.72368 | 0.72368 | 0.0 | 83.70 Neigh | 0.020377 | 0.020377 | 0.020377 | 0.0 | 2.36 Comm | 0.031344 | 0.031344 | 0.031344 | 0.0 | 3.63 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.07 Other | | 0.08849 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54476 ave 54476 max 54476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54476 Ave neighs/atom = 469.621 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 : 1051879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051879 -20.717882 -20.717882 47.836065 26.172446 -16.664434 134.00018 -20.717882 0 1051900 -20.718747 -20.718747 -10.019585 10.914062 -50.768058 9.79524 -20.718747 0 1052000 -20.718864 -20.718864 0.050153833 -0.12690719 0.36000696 -0.08263827 -20.718864 0 1052100 -20.718868 -20.718868 -0.19887873 -0.23075804 -0.088022301 -0.27785585 -20.718868 0 1052200 -20.718868 -20.718868 0.025446631 -0.033127326 -0.004134776 0.113602 -20.718868 0 1052300 -20.718868 -20.718868 -0.0011710558 -0.0060199902 -0.0020604158 0.0045672385 -20.718868 0 1052400 -20.718868 -20.718868 1.0079361e-05 -2.3408839e-05 8.8503365e-05 -3.4856443e-05 -20.718868 0 1052500 -20.718868 -20.718868 3.422435e-08 -2.3922004e-06 1.1925282e-06 1.3023452e-06 -20.718868 0 1052575 -20.718868 -20.718868 -4.082854e-07 -2.4229841e-07 -4.7428242e-07 -5.0827538e-07 -20.718868 0 Loop time of 1.10984 on 1 procs for 696 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7178818331 -20.7188684065 -20.7188684065 Force two-norm initial, final = 0.181877 9.65857e-10 Force max component initial, final = 0.170512 6.46713e-10 Final line search alpha, max atom move = 1 6.46713e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91245 | 0.91245 | 0.91245 | 0.0 | 82.21 Neigh | 0.041282 | 0.041282 | 0.041282 | 0.0 | 3.72 Comm | 0.040794 | 0.040794 | 0.040794 | 0.0 | 3.68 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.07 Other | | 0.1144 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54468 ave 54468 max 54468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54468 Ave neighs/atom = 469.552 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 : 1052575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052575 -20.70282 -20.70282 62.2485 17.795327 -9.8961791 178.84635 -20.70282 0 1052600 -20.704328 -20.704328 -13.635677 -21.156259 -14.56501 -5.185761 -20.704328 0 1052700 -20.704473 -20.704473 0.027657402 -0.53784844 -1.2329078 1.8537284 -20.704473 0 1052800 -20.704475 -20.704475 -0.29828876 -0.33773432 -0.23906751 -0.31806446 -20.704475 0 1052900 -20.704475 -20.704475 0.079137578 -0.034726938 0.33612068 -0.063981009 -20.704475 0 1053000 -20.704475 -20.704475 -0.022155167 -0.0073389181 -0.053993154 -0.0051334288 -20.704475 0 1053100 -20.704475 -20.704475 -0.00060033909 0.0011618291 -0.00097644552 -0.0019864008 -20.704475 0 1053200 -20.704475 -20.704475 -2.6167563e-05 -2.6123428e-05 5.0111929e-07 -5.2880379e-05 -20.704475 0 1053281 -20.704475 -20.704475 -2.8945537e-09 -2.0101412e-07 3.9504028e-07 -2.0270982e-07 -20.704475 0 Loop time of 1.03004 on 1 procs for 706 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 = -20.7028196831 -20.704475407 -20.704475407 Force two-norm initial, final = 0.238213 1.09338e-08 Force max component initial, final = 0.227662 2.85468e-09 Final line search alpha, max atom move = 0.5 1.42734e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8487 | 0.8487 | 0.8487 | 0.0 | 82.39 Neigh | 0.038805 | 0.038805 | 0.038805 | 0.0 | 3.77 Comm | 0.038074 | 0.038074 | 0.038074 | 0.0 | 3.70 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0012035 | 0.0012035 | 0.0012035 | 0.0 | 0.12 Other | | 0.1031 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54457 ave 54457 max 54457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54457 Ave neighs/atom = 469.457 Neighbor list builds = 39 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 : 1053281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053281 -20.686832 -20.686832 69.149134 9.2568409 -4.8549368 203.0455 -20.686832 0 1053300 -20.688642 -20.688642 11.348798 18.800172 27.543622 -12.297399 -20.688642 0 1053400 -20.688863 -20.688863 0.11030238 1.0092174 0.37263111 -1.0509413 -20.688863 0 1053500 -20.688864 -20.688864 -0.12532884 -0.27646532 -0.068053759 -0.03146743 -20.688864 0 1053600 -20.688865 -20.688865 0.0074380967 0.12656906 -0.05578924 -0.048465535 -20.688865 0 1053700 -20.688865 -20.688865 0.0042241688 0.005837698 0.0030112324 0.0038235759 -20.688865 0 1053800 -20.688865 -20.688865 -0.0012915821 -2.4753212e-05 -0.0008776092 -0.0029723839 -20.688865 0 1053900 -20.688865 -20.688865 -6.3787168e-07 -5.786936e-05 3.6363894e-05 1.9591851e-05 -20.688865 0 1053987 -20.688865 -20.688865 9.992739e-09 7.5167123e-08 1.8895005e-07 -2.3413895e-07 -20.688865 0 Loop time of 0.945175 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 = -20.686832173 -20.6888646637 -20.6888646637 Force two-norm initial, final = 0.268911 4.74591e-09 Force max component initial, final = 0.258593 9.3913e-10 Final line search alpha, max atom move = 0.5 4.69565e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79173 | 0.79173 | 0.79173 | 0.0 | 83.77 Neigh | 0.029325 | 0.029325 | 0.029325 | 0.0 | 3.10 Comm | 0.034057 | 0.034057 | 0.034057 | 0.0 | 3.60 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.07 Other | | 0.08925 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54477 ave 54477 max 54477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54477 Ave neighs/atom = 469.629 Neighbor list builds = 31 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053987 -20.671412 -20.671412 68.961492 2.0463998 -1.7093124 206.54739 -20.671412 0 1054000 -20.673102 -20.673102 46.095642 44.895605 30.464352 62.92697 -20.673102 0 1054100 -20.67346 -20.67346 -2.4369645 7.4308916 -4.0566427 -10.685142 -20.67346 0 1054200 -20.673467 -20.673467 -0.022347809 0.14011195 -0.015474692 -0.19168068 -20.673467 0 1054300 -20.673467 -20.673467 -0.057706197 -0.11539458 -0.058529979 0.00080596919 -20.673467 0 1054400 -20.673468 -20.673468 -0.0069793402 0.016744016 -0.046076656 0.0083946202 -20.673468 0 1054500 -20.673468 -20.673468 1.9552919e-05 -6.4632662e-05 -0.00020487189 0.00032816331 -20.673468 0 1054600 -20.673468 -20.673468 1.9540084e-05 3.1010504e-05 -2.9382556e-05 5.6992305e-05 -20.673468 0 1054699 -20.673468 -20.673468 -3.6292224e-11 3.4386747e-09 -2.0170301e-09 -1.5305213e-09 -20.673468 0 Loop time of 1.01469 on 1 procs for 712 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 = -20.6714123415 -20.6734675511 -20.6734675511 Force two-norm initial, final = 0.273103 5.86174e-11 Force max component initial, final = 0.2632 1.46458e-11 Final line search alpha, max atom move = 0.5 7.3229e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81892 | 0.81892 | 0.81892 | 0.0 | 80.71 Neigh | 0.061372 | 0.061372 | 0.061372 | 0.0 | 6.05 Comm | 0.037471 | 0.037471 | 0.037471 | 0.0 | 3.69 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.07 Other | | 0.09608 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54453 ave 54453 max 54453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54453 Ave neighs/atom = 469.422 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 : 1054699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054699 -20.657335 -20.657335 64.422747 -3.4929645 0.46169723 196.29951 -20.657335 0 1054700 -20.657437 -20.657437 -40.956985 -48.458566 -46.510308 -27.902081 -20.657437 0 1054800 -20.65917 -20.65917 1.6371523 -0.64416651 6.4543983 -0.89877487 -20.65917 0 1054900 -20.659175 -20.659175 -0.3715645 0.23175456 -1.0316619 -0.31478619 -20.659175 0 1055000 -20.659175 -20.659175 -0.01697904 0.020983739 -0.055748409 -0.016172448 -20.659175 0 1055100 -20.659175 -20.659175 0.0012918943 -0.02029995 0.028475906 -0.0043002729 -20.659175 0 1055200 -20.659175 -20.659175 8.1172808e-05 -0.0024169821 0.0013152081 0.0013452924 -20.659175 0 1055300 -20.659175 -20.659175 -0.00011917257 -0.00032559955 0.00080858648 -0.00084050464 -20.659175 0 1055400 -20.659175 -20.659175 6.7040445e-06 -9.5521955e-06 8.0726587e-08 2.9583603e-05 -20.659175 0 1055452 -20.659175 -20.659175 -3.3755776e-06 -5.2630299e-08 -5.5728639e-06 -4.5012385e-06 -20.659175 0 Loop time of 0.990919 on 1 procs for 753 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6573352076 -20.6591753487 -20.6591753487 Force two-norm initial, final = 0.259475 1.21696e-08 Force max component initial, final = 0.250286 7.10911e-09 Final line search alpha, max atom move = 1 7.10911e-09 Iterations, force evaluations = 753 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82414 | 0.82414 | 0.82414 | 0.0 | 83.17 Neigh | 0.036682 | 0.036682 | 0.036682 | 0.0 | 3.70 Comm | 0.036227 | 0.036227 | 0.036227 | 0.0 | 3.66 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.07 Other | | 0.09299 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54395 ave 54395 max 54395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54395 Ave neighs/atom = 468.922 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 : 1055452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055452 -20.64492 -20.64492 58.179085 -6.011756 1.489546 179.05947 -20.64492 0 1055500 -20.64638 -20.64638 -1.8382327 -1.5969256 2.6587086 -6.5764811 -20.64638 0 1055600 -20.646437 -20.646437 -0.028768769 0.23132004 -1.0293756 0.7117492 -20.646437 0 1055700 -20.646437 -20.646437 0.13414477 0.031988605 0.27382124 0.096624476 -20.646437 0 1055800 -20.646437 -20.646437 -0.074512369 -0.10492701 -0.11734599 -0.0012641089 -20.646437 0 1055900 -20.646437 -20.646437 0.00061665371 0.0040536668 -0.0080758231 0.0058721175 -20.646437 0 1056000 -20.646437 -20.646437 -0.00018979621 -0.00030245421 -8.4114205e-05 -0.0001828202 -20.646437 0 1056100 -20.646437 -20.646437 6.101211e-07 9.4029727e-06 -1.9616942e-06 -5.6109152e-06 -20.646437 0 1056153 -20.646437 -20.646437 -2.1263098e-07 -3.5140322e-07 -2.7442863e-07 -1.2061083e-08 -20.646437 0 Loop time of 0.921465 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 = -20.6449197553 -20.6464371703 -20.6464371703 Force two-norm initial, final = 0.236632 7.25602e-10 Force max component initial, final = 0.228434 4.48573e-10 Final line search alpha, max atom move = 1 4.48573e-10 Iterations, force evaluations = 701 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76599 | 0.76599 | 0.76599 | 0.0 | 83.13 Neigh | 0.035495 | 0.035495 | 0.035495 | 0.0 | 3.85 Comm | 0.033422 | 0.033422 | 0.033422 | 0.0 | 3.63 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.07 Other | | 0.08582 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54351 ave 54351 max 54351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54351 Ave neighs/atom = 468.543 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 : 1056153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056153 -20.649498 -20.649498 -12.425086 -2.6677557 4.4039488 -39.011451 -20.649498 0 1056200 -20.649581 -20.649581 0.47598768 0.40004981 -0.098163387 1.1260766 -20.649581 0 1056300 -20.649584 -20.649584 0.015406746 0.1889677 -0.078336711 -0.06441075 -20.649584 0 1056400 -20.649584 -20.649584 0.00016088233 -0.0057345133 0.0064290301 -0.00021186983 -20.649584 0 1056500 -20.649584 -20.649584 7.2788456e-06 0.00010435119 -0.00011402068 3.1506021e-05 -20.649584 0 1056508 -20.649584 -20.649584 -2.4941608e-08 -5.8024669e-07 6.1419233e-07 -1.0877046e-07 -20.649584 0 Loop time of 0.454843 on 1 procs for 355 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 = -20.6494978802 -20.649584168 -20.649584168 Force two-norm initial, final = 0.0519597 3.74989e-08 Force max component initial, final = 0.0497949 7.73869e-09 Final line search alpha, max atom move = 0.5 3.86935e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38719 | 0.38719 | 0.38719 | 0.0 | 85.13 Neigh | 0.0071762 | 0.0071762 | 0.0071762 | 0.0 | 1.58 Comm | 0.016293 | 0.016293 | 0.016293 | 0.0 | 3.58 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.07 Other | | 0.04379 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54338 ave 54338 max 54338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54338 Ave neighs/atom = 468.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056508 -20.637391 -20.637391 50.126072 -8.8265022 2.7314374 156.47328 -20.637391 0 1056600 -20.638551 -20.638551 1.2635156 -0.68617076 7.6239533 -3.1472358 -20.638551 0 1056700 -20.638558 -20.638558 0.66843152 0.45423935 1.2307997 0.32025548 -20.638558 0 1056800 -20.638558 -20.638558 0.28474206 0.19314804 0.57782215 0.083255988 -20.638558 0 1056900 -20.638558 -20.638558 0.022144334 0.0072318578 0.0092743736 0.04992677 -20.638558 0 1057000 -20.638558 -20.638558 -3.2335701e-05 0.00027943211 -0.00012662846 -0.00024981075 -20.638558 0 1057100 -20.638558 -20.638558 -1.0705054e-05 -1.6827119e-05 -7.4157273e-06 -7.8723152e-06 -20.638558 0 1057200 -20.638558 -20.638558 3.607606e-07 -3.7500301e-07 3.0558733e-07 1.1516975e-06 -20.638558 0 1057300 -20.638558 -20.638558 5.9741451e-08 3.0825123e-08 5.0906261e-11 1.4834832e-07 -20.638558 0 1057385 -20.638558 -20.638558 6.0357451e-10 3.175449e-09 3.2378884e-09 -4.6026138e-09 -20.638558 0 Loop time of 1.20992 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 = energy tolerance Energy initial, next-to-last, final = -20.6373913798 -20.6385579851 -20.6385579851 Force two-norm initial, final = 0.206921 8.65823e-12 Force max component initial, final = 0.199699 5.87402e-12 Final line search alpha, max atom move = 1 5.87402e-12 Iterations, force evaluations = 877 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0048 | 1.0048 | 1.0048 | 0.0 | 83.05 Neigh | 0.041468 | 0.041468 | 0.041468 | 0.0 | 3.43 Comm | 0.044154 | 0.044154 | 0.044154 | 0.0 | 3.65 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.07 Other | | 0.1184 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54286 ave 54286 max 54286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54286 Ave neighs/atom = 467.983 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 : 1057385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057385 -20.628411 -20.628411 41.999713 -9.3882602 2.8086494 132.57875 -20.628411 0 1057400 -20.629126 -20.629126 -45.742803 -33.863314 -85.060583 -18.304512 -20.629126 0 1057500 -20.62926 -20.62926 -0.2968949 -0.48971194 -0.10120216 -0.29977059 -20.62926 0 1057600 -20.629261 -20.629261 -0.066551726 -0.090877609 -0.042369108 -0.066408461 -20.629261 0 1057700 -20.629261 -20.629261 -0.0058877495 -0.010398767 -0.003995427 -0.0032690548 -20.629261 0 1057800 -20.629261 -20.629261 -0.00033001644 -0.00020351766 -0.00015703528 -0.00062949638 -20.629261 0 1057900 -20.629261 -20.629261 -2.7470675e-05 -2.8244439e-05 2.0951658e-05 -7.5119243e-05 -20.629261 0 1058000 -20.629261 -20.629261 -4.3320948e-07 7.1268791e-07 -4.7701974e-07 -1.5352966e-06 -20.629261 0 1058007 -20.629261 -20.629261 -2.4460247e-07 -3.1265418e-07 9.6591405e-07 -1.3870673e-06 -20.629261 0 Loop time of 0.832999 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 = -20.6284111801 -20.6292606486 -20.6292606486 Force two-norm initial, final = 0.175497 2.90226e-09 Force max component initial, final = 0.169284 1.77108e-09 Final line search alpha, max atom move = 1 1.77108e-09 Iterations, force evaluations = 622 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69323 | 0.69323 | 0.69323 | 0.0 | 83.22 Neigh | 0.029789 | 0.029789 | 0.029789 | 0.0 | 3.58 Comm | 0.030004 | 0.030004 | 0.030004 | 0.0 | 3.60 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.07 Other | | 0.07926 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54282 ave 54282 max 54282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54282 Ave neighs/atom = 467.948 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 : 1058007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058007 -20.62108 -20.62108 34.07792 -8.8533581 2.198887 108.88823 -20.62108 0 1058100 -20.621656 -20.621656 0.47356323 0.82825757 0.2263498 0.36608232 -20.621656 0 1058200 -20.62166 -20.62166 -0.11819256 -0.15818489 -0.20986285 0.013470045 -20.62166 0 1058300 -20.62166 -20.62166 -0.20964396 0.035894313 -0.54645812 -0.11836809 -20.62166 0 1058400 -20.62166 -20.62166 -0.031606085 -0.015328238 0.0060154959 -0.085505513 -20.62166 0 1058500 -20.62166 -20.62166 -0.00038652571 -0.001403908 1.3172217e-05 0.00023115867 -20.62166 0 1058600 -20.62166 -20.62166 1.8698556e-05 -0.00023840855 1.2532019e-05 0.0002819722 -20.62166 0 1058700 -20.62166 -20.62166 7.1562736e-05 -0.00040016477 0.00011413288 0.0005007201 -20.62166 0 1058725 -20.62166 -20.62166 -3.6108429e-05 1.7412271e-05 -5.0320817e-05 -7.5416741e-05 -20.62166 0 Loop time of 0.981101 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 = linesearch alpha is zero Energy initial, next-to-last, final = -20.621080485 -20.6216604486 -20.6216604486 Force two-norm initial, final = 0.144224 3.24229e-07 Force max component initial, final = 0.139092 9.63358e-08 Final line search alpha, max atom move = 0.5 4.81679e-08 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8221 | 0.8221 | 0.8221 | 0.0 | 83.79 Neigh | 0.027443 | 0.027443 | 0.027443 | 0.0 | 2.80 Comm | 0.035445 | 0.035445 | 0.035445 | 0.0 | 3.61 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.07 Other | | 0.09525 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54258 ave 54258 max 54258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54258 Ave neighs/atom = 467.741 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 : 1058725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058725 -20.615333 -20.615333 26.610268 -7.6550131 1.7486543 85.737162 -20.615333 0 1058800 -20.615694 -20.615694 -3.438997 -5.3088026 -2.6640336 -2.3441548 -20.615694 0 1058900 -20.615695 -20.615695 0.32975834 0.19218734 0.14836241 0.64872527 -20.615695 0 1059000 -20.615696 -20.615696 0.40539454 0.44687955 0.9285093 -0.15920524 -20.615696 0 1059100 -20.615696 -20.615696 -0.048169736 -0.027692206 -0.10884792 -0.0079690885 -20.615696 0 1059200 -20.615696 -20.615696 0.0028876746 0.022132472 -0.0075906337 -0.0058788149 -20.615696 0 1059252 -20.615696 -20.615696 0.0011268786 -0.002098167 0.0071201896 -0.0016413869 -20.615696 0 Loop time of 0.704525 on 1 procs for 527 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 = -20.6153326421 -20.6156964957 -20.6156964957 Force two-norm initial, final = 0.113608 1.11075e-05 Force max component initial, final = 0.109557 9.10057e-06 Final line search alpha, max atom move = 1 9.10057e-06 Iterations, force evaluations = 527 1053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59059 | 0.59059 | 0.59059 | 0.0 | 83.83 Neigh | 0.020114 | 0.020114 | 0.020114 | 0.0 | 2.85 Comm | 0.025621 | 0.025621 | 0.025621 | 0.0 | 3.64 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.07 Other | | 0.06761 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54218 ave 54218 max 54218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54218 Ave neighs/atom = 467.397 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 : 1059252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059252 -20.611109 -20.611109 19.518573 -5.819997 1.582138 62.793577 -20.611109 0 1059300 -20.611302 -20.611302 1.5429323 0.84574607 2.4367191 1.3463317 -20.611302 0 1059400 -20.611308 -20.611308 0.14442402 -0.3523504 -0.094071704 0.87969416 -20.611308 0 1059500 -20.611309 -20.611309 -0.21489918 -0.18728673 -0.18483926 -0.27257155 -20.611309 0 1059600 -20.611309 -20.611309 0.15282603 0.32640387 0.22989564 -0.097821434 -20.611309 0 1059700 -20.611309 -20.611309 -0.0052237486 0.0048310304 -0.018402333 -0.0020999436 -20.611309 0 1059800 -20.611309 -20.611309 -0.0041605375 -0.0023804677 -0.0034310043 -0.0066701406 -20.611309 0 1059876 -20.611309 -20.611309 -5.9567084e-05 -0.00027691878 0.00030453194 -0.00020631441 -20.611309 0 Loop time of 0.860103 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 = -20.6111090389 -20.6113087582 -20.6113087582 Force two-norm initial, final = 0.0832558 8.46395e-07 Force max component initial, final = 0.080261 3.89317e-07 Final line search alpha, max atom move = 1 3.89317e-07 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72896 | 0.72896 | 0.72896 | 0.0 | 84.75 Neigh | 0.013521 | 0.013521 | 0.013521 | 0.0 | 1.57 Comm | 0.030847 | 0.030847 | 0.030847 | 0.0 | 3.59 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.07 Other | | 0.08604 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54185 ave 54185 max 54185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54185 Ave neighs/atom = 467.112 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 : 1059876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059876 -20.608352 -20.608352 12.483282 -4.3924565 1.0552446 40.787059 -20.608352 0 1059900 -20.60843 -20.60843 0.23739293 -0.23759586 0.60292413 0.34685053 -20.60843 0 1060000 -20.608439 -20.608439 0.18728311 0.24682926 0.30728468 0.0077353906 -20.608439 0 1060100 -20.608439 -20.608439 0.096969411 0.17709935 0.21539999 -0.10159111 -20.608439 0 1060200 -20.608439 -20.608439 0.047516954 0.049629638 0.0064481252 0.0864731 -20.608439 0 1060300 -20.608439 -20.608439 -2.0550414e-05 -0.00044668506 0.00079071011 -0.00040567629 -20.608439 0 1060400 -20.608439 -20.608439 0.00015520029 0.00018400686 0.00012325157 0.00015834245 -20.608439 0 1060500 -20.608439 -20.608439 9.6693546e-07 -2.2975737e-05 1.0155695e-05 1.5720849e-05 -20.608439 0 1060600 -20.608439 -20.608439 2.6837356e-07 6.5122026e-07 2.7312603e-07 -1.1922562e-07 -20.608439 0 1060700 -20.608439 -20.608439 -5.7275025e-09 -2.2992048e-08 -2.4686837e-08 3.0496378e-08 -20.608439 0 1060799 -20.608439 -20.608439 1.0737662e-08 1.2496378e-08 1.1886515e-08 7.8300933e-09 -20.608439 0 Loop time of 1.19929 on 1 procs for 923 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6083519891 -20.6084389633 -20.6084389633 Force two-norm initial, final = 0.0541737 2.9174e-11 Force max component initial, final = 0.0521437 1.59782e-11 Final line search alpha, max atom move = 1 1.59782e-11 Iterations, force evaluations = 923 1845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0305 | 1.0305 | 1.0305 | 0.0 | 85.92 Neigh | 0.0063338 | 0.0063338 | 0.0063338 | 0.0 | 0.53 Comm | 0.042736 | 0.042736 | 0.042736 | 0.0 | 3.56 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.07 Other | | 0.1187 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54212 ave 54212 max 54212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54212 Ave neighs/atom = 467.345 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 : 1060799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060799 -20.607031 -20.607031 6.2412945 -1.6465024 0.4291149 19.941271 -20.607031 0 1060800 -20.607032 -20.607032 -4.1314572 -4.9229332 -4.4197597 -3.0516786 -20.607032 0 1060900 -20.607053 -20.607053 -0.0017530876 -0.016098546 0.00013634905 0.010702934 -20.607053 0 1061000 -20.607053 -20.607053 0.0031250721 0.0023122535 -0.027510487 0.03457345 -20.607053 0 1061100 -20.607053 -20.607053 0.00026733349 0.00063076487 0.0002679411 -9.67055e-05 -20.607053 0 1061154 -20.607053 -20.607053 -5.1146611e-06 6.4923632e-06 -2.2940303e-05 1.1039567e-06 -20.607053 0 Loop time of 0.50899 on 1 procs for 355 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 = -20.6070312751 -20.607053205 -20.607053205 Force two-norm initial, final = 0.0264518 7.94215e-07 Force max component initial, final = 0.0254972 1.85972e-07 Final line search alpha, max atom move = 0.5 9.29858e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43423 | 0.43423 | 0.43423 | 0.0 | 85.31 Neigh | 0.0036302 | 0.0036302 | 0.0036302 | 0.0 | 0.71 Comm | 0.018299 | 0.018299 | 0.018299 | 0.0 | 3.60 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.08 Other | | 0.05236 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54189 ave 54189 max 54189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54189 Ave neighs/atom = 467.147 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061154 -20.607125 -20.607125 -0.034111585 0.5907256 0.069021021 -0.76208138 -20.607125 0 1061200 -20.607127 -20.607127 0.21255003 0.12297547 0.2089233 0.30575132 -20.607127 0 1061300 -20.607127 -20.607127 -0.11607419 -0.23958683 -0.023844084 -0.084791655 -20.607127 0 1061400 -20.607127 -20.607127 0.0098588525 0.026813671 -0.012688798 0.015451684 -20.607127 0 1061500 -20.607127 -20.607127 0.0056306024 0.027525042 0.01243994 -0.023073174 -20.607127 0 1061541 -20.607127 -20.607127 0.0013659386 0.00092735817 0.0019688909 0.0012015667 -20.607127 0 Loop time of 0.487599 on 1 procs for 387 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6071251107 -20.6071268727 -20.6071268727 Force two-norm initial, final = 0.00224768 3.94682e-06 Force max component initial, final = 0.000974473 2.51762e-06 Final line search alpha, max atom move = 1 2.51762e-06 Iterations, force evaluations = 387 773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4232 | 0.4232 | 0.4232 | 0.0 | 86.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017033 | 0.017033 | 0.017033 | 0.0 | 3.49 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.07 Other | | 0.04695 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54190 ave 54190 max 54190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54190 Ave neighs/atom = 467.155 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 : 1061541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061541 -20.608637 -20.608637 -6.4084764 2.1034069 -0.33171107 -20.997125 -20.608637 0 1061600 -20.608661 -20.608661 2.4439432 1.2755735 4.0994953 1.9567607 -20.608661 0 1061700 -20.608662 -20.608662 0.12439869 0.12377284 0.19587769 0.053545559 -20.608662 0 1061800 -20.608662 -20.608662 0.14952983 0.25515616 -0.024909005 0.21834232 -20.608662 0 1061900 -20.608662 -20.608662 0.010740731 0.0097528475 0.010432503 0.012036844 -20.608662 0 1061988 -20.608662 -20.608662 0.00075177978 -0.0022903716 0.0032666774 0.0012790335 -20.608662 0 Loop time of 0.564911 on 1 procs for 447 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6086370891 -20.6086624525 -20.6086624525 Force two-norm initial, final = 0.0278933 5.98374e-06 Force max component initial, final = 0.026849 4.17682e-06 Final line search alpha, max atom move = 1 4.17682e-06 Iterations, force evaluations = 447 893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48627 | 0.48627 | 0.48627 | 0.0 | 86.08 Neigh | 0.0045507 | 0.0045507 | 0.0045507 | 0.0 | 0.81 Comm | 0.019838 | 0.019838 | 0.019838 | 0.0 | 3.51 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.07 Other | | 0.05378 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54172 ave 54172 max 54172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54172 Ave neighs/atom = 467 Neighbor list builds = 5 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 : 1061988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061988 -20.611583 -20.611583 -12.33866 4.1908984 -0.65325219 -40.553626 -20.611583 0 1062000 -20.611657 -20.611657 -1.5571962 -2.3249495 -1.3287592 -1.0178798 -20.611657 0 1062100 -20.611675 -20.611675 0.76317648 0.49249312 0.66845673 1.1285796 -20.611675 0 1062200 -20.611675 -20.611675 0.023601475 0.01772963 0.039617484 0.013457312 -20.611675 0 1062300 -20.611675 -20.611675 0.0024593055 -0.0019437032 0.0030063382 0.0063152816 -20.611675 0 1062400 -20.611675 -20.611675 9.8329301e-05 0.00026521479 0.0001083748 -7.8601689e-05 -20.611675 0 1062500 -20.611675 -20.611675 0.00018826469 5.0052225e-05 7.5748854e-05 0.00043899298 -20.611675 0 1062600 -20.611675 -20.611675 9.0391905e-05 0.00014245778 0.00026621105 -0.00013749311 -20.611675 0 1062689 -20.611675 -20.611675 -9.4161983e-06 -2.9927793e-05 1.0661626e-05 -8.9824276e-06 -20.611675 0 Loop time of 0.902535 on 1 procs for 701 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6115834102 -20.6116751519 -20.6116751519 Force two-norm initial, final = 0.0538084 6.37641e-08 Force max component initial, final = 0.0518521 3.82599e-08 Final line search alpha, max atom move = 1 3.82599e-08 Iterations, force evaluations = 701 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77299 | 0.77299 | 0.77299 | 0.0 | 85.65 Neigh | 0.010883 | 0.010883 | 0.010883 | 0.0 | 1.21 Comm | 0.031624 | 0.031624 | 0.031624 | 0.0 | 3.50 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.07 Other | | 0.08621 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54189 ave 54189 max 54189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54189 Ave neighs/atom = 467.147 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 : 1062689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062689 -20.616007 -20.616007 -18.669552 5.0047497 -1.1353752 -59.878031 -20.616007 0 1062700 -20.616166 -20.616166 2.6141426 -12.630766 5.9791372 14.494056 -20.616166 0 1062800 -20.616207 -20.616207 -0.060675866 -0.25929918 -0.044625938 0.12189752 -20.616207 0 1062900 -20.616208 -20.616208 -0.02861167 -0.008906231 -0.13583214 0.058903367 -20.616208 0 1063000 -20.616208 -20.616208 0.0045982701 -0.04875598 -0.024701626 0.087252416 -20.616208 0 1063100 -20.616208 -20.616208 0.018725345 0.016754866 0.016105757 0.023315411 -20.616208 0 1063200 -20.616208 -20.616208 -0.0058050325 0.0011352608 -0.0091615454 -0.0093888129 -20.616208 0 1063300 -20.616208 -20.616208 0.00056624497 -0.000926097 0.00067756397 0.0019472679 -20.616208 0 1063400 -20.616208 -20.616208 6.4819792e-05 0.0003031687 -0.00013039539 2.1686063e-05 -20.616208 0 1063500 -20.616208 -20.616208 3.1065018e-07 -8.3667877e-06 6.1346301e-06 3.1641081e-06 -20.616208 0 1063521 -20.616208 -20.616208 -4.987655e-08 -5.1978063e-07 -4.9323891e-07 8.633899e-07 -20.616208 0 Loop time of 1.09459 on 1 procs for 832 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6160065998 -20.6162080576 -20.6162080576 Force two-norm initial, final = 0.0792945 1.81144e-09 Force max component initial, final = 0.0765494 1.10377e-09 Final line search alpha, max atom move = 1 1.10377e-09 Iterations, force evaluations = 832 1661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93858 | 0.93858 | 0.93858 | 0.0 | 85.75 Neigh | 0.014274 | 0.014274 | 0.014274 | 0.0 | 1.30 Comm | 0.037979 | 0.037979 | 0.037979 | 0.0 | 3.47 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.07 Other | | 0.1028 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54212 ave 54212 max 54212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54212 Ave neighs/atom = 467.345 Neighbor list builds = 15 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 : 1063521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063521 -20.621961 -20.621961 -24.701611 6.3695678 -1.6636095 -78.810791 -20.621961 0 1063600 -20.622315 -20.622315 -0.059211595 0.31358967 -0.44295961 -0.048264854 -20.622315 0 1063700 -20.622316 -20.622316 -0.011174368 -0.07752168 -0.061233743 0.10523232 -20.622316 0 1063800 -20.622316 -20.622316 -0.10607362 -0.12325803 -0.12293123 -0.072031589 -20.622316 0 1063900 -20.622316 -20.622316 -0.0018105816 0.01128424 -0.0077782422 -0.0089377429 -20.622316 0 1064000 -20.622316 -20.622316 -0.0013362291 0.0019496762 -0.0058905806 -6.7782718e-05 -20.622316 0 1064100 -20.622316 -20.622316 0.0045198042 0.0089783461 0.0022335919 0.0023474746 -20.622316 0 1064200 -20.622316 -20.622316 -0.0034092739 -0.0012478362 -0.005355692 -0.0036242935 -20.622316 0 1064300 -20.622316 -20.622316 -1.445025e-05 0.00016215313 0.00013031938 -0.00033582325 -20.622316 0 1064400 -20.622316 -20.622316 -0.00015077593 -0.00018676242 -0.00021382742 -5.1737961e-05 -20.622316 0 1064500 -20.622316 -20.622316 8.4773424e-05 1.0851068e-05 3.1989873e-05 0.00021147933 -20.622316 0 1064591 -20.622316 -20.622316 -3.734186e-06 -2.6655145e-06 -4.770572e-06 -3.7664715e-06 -20.622316 0 Loop time of 1.38739 on 1 procs for 1070 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 = -20.6219610364 -20.6223160097 -20.6223160097 Force two-norm initial, final = 0.104343 2.7858e-08 Force max component initial, final = 0.100732 6.44001e-09 Final line search alpha, max atom move = 0.5 3.22e-09 Iterations, force evaluations = 1070 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1894 | 1.1894 | 1.1894 | 0.0 | 85.73 Neigh | 0.014352 | 0.014352 | 0.014352 | 0.0 | 1.03 Comm | 0.048939 | 0.048939 | 0.048939 | 0.0 | 3.53 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.07 Other | | 0.1336 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54230 ave 54230 max 54230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54230 Ave neighs/atom = 467.5 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 : 1064591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064591 -20.629515 -20.629515 -30.576444 7.3656743 -2.0421834 -97.052822 -20.629515 0 1064600 -20.629899 -20.629899 10.377355 -17.61337 53.185433 -4.4399976 -20.629899 0 1064700 -20.630065 -20.630065 0.20475727 0.27621808 0.57670145 -0.23864772 -20.630065 0 1064800 -20.630066 -20.630066 -0.081262278 -0.23340135 -0.26471243 0.25432695 -20.630066 0 1064900 -20.630066 -20.630066 0.0023842829 -0.0024127023 -0.0017133009 0.011278852 -20.630066 0 1065000 -20.630066 -20.630066 1.9348604e-05 -7.5446407e-05 -2.5928096e-05 0.00015942032 -20.630066 0 1065100 -20.630066 -20.630066 2.3684654e-07 -3.7772011e-05 3.1682751e-06 3.5314276e-05 -20.630066 0 1065200 -20.630066 -20.630066 -2.7729454e-07 -4.877979e-07 -4.0344486e-07 5.9359156e-08 -20.630066 0 1065270 -20.630066 -20.630066 -2.9800685e-08 2.584705e-07 1.5599454e-07 -5.0386709e-07 -20.630066 0 Loop time of 0.938337 on 1 procs for 679 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6295154993 -20.6300657909 -20.6300657909 Force two-norm initial, final = 0.128471 7.60683e-10 Force max component initial, final = 0.124013 6.43834e-10 Final line search alpha, max atom move = 1 6.43834e-10 Iterations, force evaluations = 679 1357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78908 | 0.78908 | 0.78908 | 0.0 | 84.09 Neigh | 0.023409 | 0.023409 | 0.023409 | 0.0 | 2.49 Comm | 0.033591 | 0.033591 | 0.033591 | 0.0 | 3.58 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.07 Other | | 0.09149 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54268 ave 54268 max 54268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54268 Ave neighs/atom = 467.828 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 : 1065270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065270 -20.638726 -20.638726 -36.688473 7.3354368 -2.4461396 -114.95472 -20.638726 0 1065300 -20.639452 -20.639452 1.4688887 0.66184673 1.7724218 1.9723974 -20.639452 0 1065400 -20.63951 -20.63951 -0.014110467 0.53079325 -0.42051742 -0.15260723 -20.63951 0 1065500 -20.639513 -20.639513 1.1398596 0.21132848 1.7400429 1.4682076 -20.639513 0 1065600 -20.639513 -20.639513 -0.025902491 0.13347962 -0.041334392 -0.1698527 -20.639513 0 1065700 -20.639513 -20.639513 0.0039177519 0.0037344437 0.0048134594 0.0032053526 -20.639513 0 1065800 -20.639513 -20.639513 -1.9948888e-06 1.617052e-05 -6.9666818e-06 -1.5188505e-05 -20.639513 0 1065871 -20.639513 -20.639513 8.7388527e-07 5.041832e-06 1.4948106e-06 -3.9149869e-06 -20.639513 0 Loop time of 0.785157 on 1 procs for 601 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 = -20.6387262528 -20.639512732 -20.639512732 Force two-norm initial, final = 0.152058 1.2679e-08 Force max component initial, final = 0.146836 6.4371e-09 Final line search alpha, max atom move = 1 6.4371e-09 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66056 | 0.66056 | 0.66056 | 0.0 | 84.13 Neigh | 0.021554 | 0.021554 | 0.021554 | 0.0 | 2.75 Comm | 0.028445 | 0.028445 | 0.028445 | 0.0 | 3.62 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.07 Other | | 0.07391 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54268 ave 54268 max 54268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54268 Ave neighs/atom = 467.828 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 : 1065871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065871 -20.649627 -20.649627 -42.31625 6.7917193 -2.1371966 -131.60327 -20.649627 0 1065900 -20.650587 -20.650587 -0.1875475 -3.193319 -3.2163642 5.8470408 -20.650587 0 1066000 -20.650675 -20.650675 0.58939882 0.78082445 -0.15315453 1.1405265 -20.650675 0 1066100 -20.65068 -20.65068 0.050673111 0.20650379 0.024250165 -0.078734623 -20.65068 0 1066200 -20.650681 -20.650681 -0.010191931 0.073600222 -0.063232325 -0.04094369 -20.650681 0 1066300 -20.650681 -20.650681 0.0106167 0.010533962 0.0088399875 0.01247615 -20.650681 0 1066400 -20.650681 -20.650681 0.0013510943 0.00071336174 0.0012181039 0.0021218171 -20.650681 0 1066500 -20.650681 -20.650681 3.991238e-05 3.3714882e-05 2.7529278e-06 8.326933e-05 -20.650681 0 1066600 -20.650681 -20.650681 2.3564754e-05 4.6319506e-06 7.4211634e-06 5.8641148e-05 -20.650681 0 1066700 -20.650681 -20.650681 -1.695e-06 1.1261946e-05 1.3350809e-05 -2.9697755e-05 -20.650681 0 1066800 -20.650681 -20.650681 -9.0450039e-06 -2.0327067e-05 -1.887036e-05 1.2062415e-05 -20.650681 0 1066900 -20.650681 -20.650681 2.15934e-05 2.5030176e-05 2.5616828e-05 1.4133195e-05 -20.650681 0 1067000 -20.650681 -20.650681 1.3662816e-05 3.1612435e-06 2.7967047e-05 9.8601566e-06 -20.650681 0 1067100 -20.650681 -20.650681 -2.1318788e-06 -2.1457498e-06 -3.3078248e-06 -9.420619e-07 -20.650681 0 1067200 -20.650681 -20.650681 4.3608088e-07 5.9699425e-07 2.2434928e-06 -1.5322444e-06 -20.650681 0 1067234 -20.650681 -20.650681 -2.0153271e-06 -1.5362735e-06 -2.1444324e-06 -2.3652753e-06 -20.650681 0 Loop time of 1.78977 on 1 procs for 1363 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6496271845 -20.6506805501 -20.6506805501 Force two-norm initial, final = 0.173973 4.55479e-09 Force max component initial, final = 0.168031 3.02004e-09 Final line search alpha, max atom move = 1 3.02004e-09 Iterations, force evaluations = 1363 2723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5238 | 1.5238 | 1.5238 | 0.0 | 85.14 Neigh | 0.025216 | 0.025216 | 0.025216 | 0.0 | 1.41 Comm | 0.06355 | 0.06355 | 0.06355 | 0.0 | 3.55 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.02 Modify | 0.0012898 | 0.0012898 | 0.0012898 | 0.0 | 0.07 Other | | 0.1756 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54307 ave 54307 max 54307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54307 Ave neighs/atom = 468.164 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 : 1067234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067234 -20.662169 -20.662169 -47.68573 5.1111742 -2.319376 -145.84899 -20.662169 0 1067300 -20.663458 -20.663458 1.1720725 1.3370344 0.64810488 1.5310783 -20.663458 0 1067400 -20.663493 -20.663493 -0.1433429 -0.29640597 -0.0014254982 -0.13219724 -20.663493 0 1067500 -20.663493 -20.663493 -0.1098302 0.24581442 -0.26927338 -0.30603162 -20.663493 0 1067600 -20.663493 -20.663493 -0.44523379 -0.69454869 -0.55116628 -0.08998639 -20.663493 0 1067700 -20.663493 -20.663493 -0.010762444 -0.014094571 -0.0036818778 -0.014510882 -20.663493 0 1067800 -20.663493 -20.663493 -0.0048834923 -0.0060510012 -0.0036998711 -0.0048996047 -20.663493 0 1067900 -20.663493 -20.663493 -0.0021408887 -0.0003002419 -0.0039951238 -0.0021273005 -20.663493 0 1068000 -20.663493 -20.663493 -0.0034368324 -0.0041144949 -0.0035345548 -0.0026614474 -20.663493 0 1068100 -20.663493 -20.663493 -0.00012135539 -0.0012774155 0.00014325602 0.00077009333 -20.663493 0 1068200 -20.663493 -20.663493 0.00014010532 0.00021317553 6.0992456e-05 0.00014614798 -20.663493 0 1068240 -20.663493 -20.663493 6.1142476e-07 1.8067504e-06 1.5642555e-05 -1.5615031e-05 -20.663493 0 Loop time of 1.38209 on 1 procs for 1006 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6621693775 -20.6634933235 -20.6634933235 Force two-norm initial, final = 0.192735 3.8103e-08 Force max component initial, final = 0.186132 1.99536e-08 Final line search alpha, max atom move = 1 1.99536e-08 Iterations, force evaluations = 1006 2011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1539 | 1.1539 | 1.1539 | 0.0 | 83.49 Neigh | 0.043018 | 0.043018 | 0.043018 | 0.0 | 3.11 Comm | 0.049837 | 0.049837 | 0.049837 | 0.0 | 3.61 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.07 Other | | 0.1341 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54335 ave 54335 max 54335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54335 Ave neighs/atom = 468.405 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 : 1068240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068240 -20.676132 -20.676132 -51.905804 2.7223278 -1.6498835 -156.78986 -20.676132 0 1068300 -20.677624 -20.677624 1.4250497 1.654276 2.0575555 0.56331751 -20.677624 0 1068400 -20.677684 -20.677684 -0.37784401 0.62137728 -0.71941231 -1.035497 -20.677684 0 1068500 -20.677685 -20.677685 -0.0056087947 0.014263087 0.024359854 -0.055449325 -20.677685 0 1068600 -20.677686 -20.677686 -0.00054146976 -0.005714789 -0.004491609 0.0085819888 -20.677686 0 1068700 -20.677686 -20.677686 -9.6752945e-05 0.001187081 -0.00016083767 -0.0013165022 -20.677686 0 1068800 -20.677686 -20.677686 -4.5136012e-07 -3.0869847e-06 -2.8977412e-06 4.6306455e-06 -20.677686 0 1068900 -20.677686 -20.677686 7.2590341e-08 1.5202315e-08 3.4864501e-07 -1.460763e-07 -20.677686 0 1069000 -20.677686 -20.677686 2.7847553e-10 7.0081384e-10 1.0269124e-09 -8.9229964e-10 -20.677686 0 1069032 -20.677686 -20.677686 1.9990668e-10 2.9322848e-10 1.584408e-11 2.9064748e-10 -20.677686 0 Loop time of 1.051 on 1 procs for 792 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 = -20.6761317243 -20.6776855324 -20.6776855324 Force two-norm initial, final = 0.207117 1.31619e-12 Force max component initial, final = 0.199989 3.7377e-13 Final line search alpha, max atom move = 0.5 1.86885e-13 Iterations, force evaluations = 792 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86221 | 0.86221 | 0.86221 | 0.0 | 82.04 Neigh | 0.05393 | 0.05393 | 0.05393 | 0.0 | 5.13 Comm | 0.037979 | 0.037979 | 0.037979 | 0.0 | 3.61 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.06 Other | | 0.09605 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54430 ave 54430 max 54430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54430 Ave neighs/atom = 469.224 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069032 -20.690997 -20.690997 -53.510719 -1.0992723 0.35742878 -159.79031 -20.690997 0 1069100 -20.692603 -20.692603 -2.5516383 -0.9974337 3.9844351 -10.641916 -20.692603 0 1069200 -20.692652 -20.692652 -0.072453417 -0.082490308 0.55236956 -0.6872395 -20.692652 0 1069300 -20.692653 -20.692653 -0.0080752886 -0.0012960322 -0.0085913929 -0.014338441 -20.692653 0 1069400 -20.692653 -20.692653 0.007324721 0.018786756 0.010748068 -0.0075606614 -20.692653 0 1069500 -20.692653 -20.692653 0.00026156402 0.00046096167 -9.3376434e-05 0.00041710683 -20.692653 0 1069600 -20.692653 -20.692653 3.6046304e-06 -1.0634248e-06 2.8412904e-06 9.0360257e-06 -20.692653 0 1069700 -20.692653 -20.692653 2.1195716e-08 9.5614017e-10 3.5386677e-08 2.7244332e-08 -20.692653 0 1069800 -20.692653 -20.692653 -2.6290921e-08 -1.5802223e-08 -3.2848986e-08 -3.0221555e-08 -20.692653 0 1069881 -20.692653 -20.692653 6.4344795e-10 -1.2705329e-10 1.6078802e-09 4.4951692e-10 -20.692653 0 Loop time of 1.15813 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 = -20.6909972774 -20.6926526018 -20.6926526018 Force two-norm initial, final = 0.211207 2.35133e-12 Force max component initial, final = 0.203702 2.04871e-12 Final line search alpha, max atom move = 1 2.04871e-12 Iterations, force evaluations = 849 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97153 | 0.97153 | 0.97153 | 0.0 | 83.89 Neigh | 0.032292 | 0.032292 | 0.032292 | 0.0 | 2.79 Comm | 0.041362 | 0.041362 | 0.041362 | 0.0 | 3.57 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.07 Other | | 0.112 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54485 ave 54485 max 54485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54485 Ave neighs/atom = 469.698 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 : 1069881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069881 -20.705778 -20.705778 -52.664949 -7.0430655 2.9347388 -153.88652 -20.705778 0 1069900 -20.707131 -20.707131 12.656617 -15.848563 43.583783 10.234631 -20.707131 0 1070000 -20.707319 -20.707319 -2.8348551 -5.1474903 0.63385589 -3.990931 -20.707319 0 1070100 -20.707323 -20.707323 -0.084700695 -0.092162402 -0.086673283 -0.0752664 -20.707323 0 1070200 -20.707323 -20.707323 0.0018779472 -0.010413789 0.0030802224 0.012967408 -20.707323 0 1070300 -20.707323 -20.707323 0.054574513 0.070623501 0.049422152 0.043677885 -20.707323 0 1070400 -20.707323 -20.707323 0.0054411974 -0.018869924 -0.032843774 0.06803729 -20.707323 0 1070500 -20.707323 -20.707323 -0.007579516 -0.006237312 -0.0062844931 -0.010216743 -20.707323 0 1070529 -20.707323 -20.707323 -0.00068494259 0.00030487029 -0.0013664602 -0.00099323791 -20.707323 0 Loop time of 0.873539 on 1 procs for 648 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7057779119 -20.707323117 -20.707323117 Force two-norm initial, final = 0.203678 2.32053e-06 Force max component initial, final = 0.196067 1.74015e-06 Final line search alpha, max atom move = 1 1.74015e-06 Iterations, force evaluations = 648 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72906 | 0.72906 | 0.72906 | 0.0 | 83.46 Neigh | 0.030604 | 0.030604 | 0.030604 | 0.0 | 3.50 Comm | 0.031279 | 0.031279 | 0.031279 | 0.0 | 3.58 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.07 Other | | 0.08184 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54529 ave 54529 max 54529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54529 Ave neighs/atom = 470.078 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 : 1070529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070529 -20.718933 -20.718933 -46.184274 -13.831419 7.2733496 -131.99475 -20.718933 0 1070600 -20.720062 -20.720062 -7.2298464 -17.301244 -6.3423896 1.9540942 -20.720062 0 1070700 -20.720082 -20.720082 -0.27667425 -0.15210764 -0.18917016 -0.48874496 -20.720082 0 1070800 -20.720082 -20.720082 0.49145794 0.56686697 0.63551244 0.27199439 -20.720082 0 1070900 -20.720083 -20.720083 0.0087526948 0.15264205 0.045366736 -0.17175071 -20.720083 0 1071000 -20.720083 -20.720083 -0.005619507 0.0047668068 -0.0056995977 -0.01592573 -20.720083 0 1071100 -20.720083 -20.720083 0.0035039159 0.0043421273 0.0018801981 0.0042894224 -20.720083 0 1071200 -20.720083 -20.720083 -4.5338881e-05 -0.0013016398 0.0025163417 -0.0013507185 -20.720083 0 1071235 -20.720083 -20.720083 -1.5868982e-06 -1.2282114e-06 1.2362845e-07 -3.6561115e-06 -20.720083 0 Loop time of 0.933803 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 = -20.7189325822 -20.720082582 -20.720082582 Force two-norm initial, final = 0.175789 4.15036e-07 Force max component initial, final = 0.168088 8.39794e-08 Final line search alpha, max atom move = 0.5 4.19897e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78246 | 0.78246 | 0.78246 | 0.0 | 83.79 Neigh | 0.029956 | 0.029956 | 0.029956 | 0.0 | 3.21 Comm | 0.033512 | 0.033512 | 0.033512 | 0.0 | 3.59 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.07 Other | | 0.08709 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54566 ave 54566 max 54566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54566 Ave neighs/atom = 470.397 Neighbor list builds = 33 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 : 1071235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071235 -20.728477 -20.728477 -32.888407 -20.235874 14.217444 -92.646792 -20.728477 0 1071300 -20.729033 -20.729033 -0.73694544 1.9667117 -2.8606478 -1.3169003 -20.729033 0 1071400 -20.729046 -20.729046 0.46167755 1.3780612 1.0155183 -1.0085468 -20.729046 0 1071500 -20.729047 -20.729047 -0.29428556 -0.32601633 0.04742177 -0.60426212 -20.729047 0 1071600 -20.729048 -20.729048 0.043782896 0.069018449 0.052006146 0.010324092 -20.729048 0 1071700 -20.729048 -20.729048 0.0072335418 0.0042745574 0.012709189 0.0047168792 -20.729048 0 1071798 -20.729048 -20.729048 7.4523515e-06 0.00022881523 -6.3146815e-05 -0.00014331136 -20.729048 0 Loop time of 0.745369 on 1 procs for 563 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7284771816 -20.7290479907 -20.7290479907 Force two-norm initial, final = 0.126733 6.37542e-07 Force max component initial, final = 0.117929 2.91174e-07 Final line search alpha, max atom move = 1 2.91174e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61967 | 0.61967 | 0.61967 | 0.0 | 83.14 Neigh | 0.030663 | 0.030663 | 0.030663 | 0.0 | 4.11 Comm | 0.026767 | 0.026767 | 0.026767 | 0.0 | 3.59 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.07 Other | | 0.06765 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54566 ave 54566 max 54566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54566 Ave neighs/atom = 470.397 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 : 1071798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071798 -20.732702 -20.732702 -14.452595 -25.807965 21.370534 -38.920355 -20.732702 0 1071800 -20.732711 -20.732711 -5.9906961 -6.0130031 -10.060679 -1.8984065 -20.732711 0 1071900 -20.732818 -20.732818 -0.37345346 -0.25803889 -0.57741748 -0.28490401 -20.732818 0 1072000 -20.732818 -20.732818 -0.31508452 -0.22410042 -0.3122352 -0.40891794 -20.732818 0 1072100 -20.732819 -20.732819 -0.19954364 -0.016123349 -0.33720203 -0.24530556 -20.732819 0 1072200 -20.732819 -20.732819 -0.089371261 -0.056732772 -0.12745617 -0.083924838 -20.732819 0 1072300 -20.732819 -20.732819 -0.092089374 -0.14217447 -0.023463362 -0.11063029 -20.732819 0 1072400 -20.732819 -20.732819 -0.010250968 0.0086573146 0.0019121671 -0.041322385 -20.732819 0 1072500 -20.732819 -20.732819 -0.019975477 -0.022591248 -0.017049308 -0.020285876 -20.732819 0 1072600 -20.732819 -20.732819 0.00023424454 0.001162859 0.002747882 -0.0032080074 -20.732819 0 1072649 -20.732819 -20.732819 9.9649496e-06 2.8208146e-05 -3.6443219e-06 5.3310242e-06 -20.732819 0 Loop time of 1.11724 on 1 procs for 851 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7327017242 -20.7328188745 -20.7328188745 Force two-norm initial, final = 0.0671821 7.90059e-08 Force max component initial, final = 0.0495269 3.58949e-08 Final line search alpha, max atom move = 0.5 1.79474e-08 Iterations, force evaluations = 851 1701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95961 | 0.95961 | 0.95961 | 0.0 | 85.89 Neigh | 0.0095274 | 0.0095274 | 0.0095274 | 0.0 | 0.85 Comm | 0.039402 | 0.039402 | 0.039402 | 0.0 | 3.53 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.07 Other | | 0.1078 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54554 ave 54554 max 54554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54554 Ave neighs/atom = 470.293 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072649 -20.731234 -20.731234 5.2452663 -29.593963 27.694281 17.635481 -20.731234 0 1072700 -20.731272 -20.731272 0.052078475 0.68583042 -0.58442249 0.054827491 -20.731272 0 1072800 -20.731273 -20.731273 -0.18752787 -0.25876235 -0.1420604 -0.16176087 -20.731273 0 1072900 -20.731274 -20.731274 -0.0016402381 -0.0050118225 0.0088822258 -0.0087911176 -20.731274 0 1073000 -20.731274 -20.731274 -0.00052875124 -0.00051377626 -0.00020224229 -0.00087023518 -20.731274 0 1073063 -20.731274 -20.731274 -0.00078575642 -0.0012040164 -0.00049769798 -0.00065555485 -20.731274 0 Loop time of 0.547534 on 1 procs for 414 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7312339071 -20.7312735691 -20.7312735691 Force two-norm initial, final = 0.056926 1.86562e-06 Force max component initial, final = 0.0376542 1.53229e-06 Final line search alpha, max atom move = 1 1.53229e-06 Iterations, force evaluations = 414 827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47417 | 0.47417 | 0.47417 | 0.0 | 86.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019223 | 0.019223 | 0.019223 | 0.0 | 3.51 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.08 Other | | 0.05364 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54557 ave 54557 max 54557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54557 Ave neighs/atom = 470.319 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 : 1073063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073063 -20.725329 -20.725329 22.821378 -29.106008 31.150128 66.420015 -20.725329 0 1073100 -20.725576 -20.725576 1.6413008 1.1429031 1.729269 2.0517301 -20.725576 0 1073200 -20.725591 -20.725591 -0.15171843 -0.072462061 -0.18060265 -0.20209059 -20.725591 0 1073300 -20.725592 -20.725592 -0.25120323 -0.32830964 -0.14055971 -0.28474034 -20.725592 0 1073400 -20.725592 -20.725592 -0.096086784 -0.072199921 -0.12086066 -0.095199768 -20.725592 0 1073500 -20.725592 -20.725592 -0.0022552582 -0.0086639694 -0.0059179405 0.0078161353 -20.725592 0 1073600 -20.725592 -20.725592 -5.4907487e-05 -0.00065504196 0.00089959799 -0.00040927849 -20.725592 0 1073700 -20.725592 -20.725592 8.6530933e-06 9.7344952e-06 1.0689635e-05 5.5351495e-06 -20.725592 0 1073800 -20.725592 -20.725592 1.6417073e-07 1.1360066e-07 1.1356164e-07 2.6534989e-07 -20.725592 0 1073857 -20.725592 -20.725592 -8.1526422e-09 -2.0462529e-08 -2.1468714e-08 1.7473316e-08 -20.725592 0 Loop time of 1.03364 on 1 procs for 794 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7253289275 -20.7255919821 -20.7255919821 Force two-norm initial, final = 0.103389 5.25941e-11 Force max component initial, final = 0.0845138 2.7318e-11 Final line search alpha, max atom move = 1 2.7318e-11 Iterations, force evaluations = 794 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88085 | 0.88085 | 0.88085 | 0.0 | 85.22 Neigh | 0.016159 | 0.016159 | 0.016159 | 0.0 | 1.56 Comm | 0.036849 | 0.036849 | 0.036849 | 0.0 | 3.57 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.07 Other | | 0.09888 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54362 ave 54362 max 54362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54362 Ave neighs/atom = 468.638 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073857 -20.717039 -20.717039 32.800078 -27.762966 31.283866 94.879333 -20.717039 0 1073900 -20.717518 -20.717518 -12.309919 -7.7624553 -21.223896 -7.9434043 -20.717518 0 1074000 -20.717544 -20.717544 0.018448945 -0.03131334 0.14376099 -0.057100811 -20.717544 0 1074100 -20.717544 -20.717544 -0.056417359 -0.18298881 -0.045641248 0.059377978 -20.717544 0 1074200 -20.717545 -20.717545 -0.15771235 -0.241897 -0.10266891 -0.12857115 -20.717545 0 1074300 -20.717545 -20.717545 -0.015416637 -0.013152809 -0.024546047 -0.0085510567 -20.717545 0 1074400 -20.717545 -20.717545 0.00053792145 -0.00093888408 -0.00076505045 0.0033176989 -20.717545 0 1074500 -20.717545 -20.717545 0.00043677457 0.00056084639 0.00046753554 0.00028194178 -20.717545 0 1074563 -20.717545 -20.717545 3.4134302e-07 1.369134e-06 -1.1241016e-06 7.7899663e-07 -20.717545 0 Loop time of 0.915826 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 = -20.7170391028 -20.7175445782 -20.7175445782 Force two-norm initial, final = 0.136465 2.12986e-07 Force max component initial, final = 0.120748 4.26282e-08 Final line search alpha, max atom move = 0.5 2.13141e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77715 | 0.77715 | 0.77715 | 0.0 | 84.86 Neigh | 0.01876 | 0.01876 | 0.01876 | 0.0 | 2.05 Comm | 0.03252 | 0.03252 | 0.03252 | 0.0 | 3.55 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.07 Other | | 0.0866 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54337 ave 54337 max 54337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54337 Ave neighs/atom = 468.422 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 : 1074563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074563 -20.708138 -20.708138 36.924314 -24.152103 28.880347 106.0447 -20.708138 0 1074600 -20.708703 -20.708703 -9.2165496 -3.4353518 -19.589323 -4.6249742 -20.708703 0 1074700 -20.708745 -20.708745 -0.49038582 -1.0607417 -0.72370559 0.31328985 -20.708745 0 1074800 -20.708745 -20.708745 -0.10127506 -0.022900773 -0.34096654 0.060042149 -20.708745 0 1074900 -20.708746 -20.708746 -0.017593137 0.022128153 -0.065458043 -0.0094495211 -20.708746 0 1075000 -20.708746 -20.708746 -0.037384497 -0.081762369 -0.041805331 0.01141421 -20.708746 0 1075100 -20.708746 -20.708746 0.011338171 -0.010158735 0.0081008832 0.036072366 -20.708746 0 1075200 -20.708746 -20.708746 0.011548605 0.015214797 0.016253051 0.0031779665 -20.708746 0 1075300 -20.708746 -20.708746 -8.0996936e-05 -0.00018106882 -1.5656975e-05 -4.6265013e-05 -20.708746 0 1075400 -20.708746 -20.708746 -2.0432182e-06 -1.8807073e-06 -3.0311516e-06 -1.2177956e-06 -20.708746 0 1075500 -20.708746 -20.708746 -6.6784855e-08 -9.3745613e-08 -3.6914243e-08 -6.9694708e-08 -20.708746 0 1075573 -20.708746 -20.708746 8.4421505e-10 -6.6491779e-09 8.3929309e-10 8.34253e-09 -20.708746 0 Loop time of 1.35169 on 1 procs for 1010 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7081378805 -20.708745556 -20.708745556 Force two-norm initial, final = 0.148278 1.37708e-11 Force max component initial, final = 0.134993 1.06192e-11 Final line search alpha, max atom move = 1 1.06192e-11 Iterations, force evaluations = 1010 2017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1475 | 1.1475 | 1.1475 | 0.0 | 84.89 Neigh | 0.023289 | 0.023289 | 0.023289 | 0.0 | 1.72 Comm | 0.048314 | 0.048314 | 0.048314 | 0.0 | 3.57 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.07 Other | | 0.1314 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54281 ave 54281 max 54281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54281 Ave neighs/atom = 467.94 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 : 1075573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075573 -20.699768 -20.699768 35.386383 -20.469232 25.144696 101.48369 -20.699768 0 1075600 -20.70028 -20.70028 -5.5178878 7.2070159 4.4629469 -28.223626 -20.70028 0 1075700 -20.700323 -20.700323 0.28569085 0.35844195 0.6579411 -0.15931048 -20.700323 0 1075800 -20.700324 -20.700324 0.12747134 0.027045696 -0.034185819 0.38955413 -20.700324 0 1075900 -20.700324 -20.700324 -0.0038412055 -0.061281037 0.061074373 -0.011316953 -20.700324 0 1076000 -20.700325 -20.700325 0.0037054285 -0.00023713427 0.0032458023 0.0081076174 -20.700325 0 1076100 -20.700325 -20.700325 -0.0013806306 -0.00086945812 0.0030341013 -0.0063065351 -20.700325 0 1076200 -20.700325 -20.700325 0.00017723099 -0.0017683557 0.00087131346 0.0014287353 -20.700325 0 1076279 -20.700325 -20.700325 -6.2787585e-08 4.0620979e-06 -1.5249914e-06 -2.7254692e-06 -20.700325 0 Loop time of 0.932826 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 = -20.6997675515 -20.7003245177 -20.7003245177 Force two-norm initial, final = 0.140534 9.8385e-08 Force max component initial, final = 0.129225 1.80261e-08 Final line search alpha, max atom move = 0.5 9.01307e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78196 | 0.78196 | 0.78196 | 0.0 | 83.83 Neigh | 0.029691 | 0.029691 | 0.029691 | 0.0 | 3.18 Comm | 0.033293 | 0.033293 | 0.033293 | 0.0 | 3.57 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.07 Other | | 0.08709 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54305 ave 54305 max 54305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54305 Ave neighs/atom = 468.147 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076279 -20.692551 -20.692551 30.841491 -16.645035 20.334309 88.8352 -20.692551 0 1076300 -20.692932 -20.692932 0.52684627 -5.5247555 10.186823 -3.0815288 -20.692932 0 1076400 -20.692977 -20.692977 -2.3851888 0.14392517 -2.8985023 -4.4009892 -20.692977 0 1076500 -20.692978 -20.692978 -0.026164793 -0.037376354 -0.009145652 -0.031972374 -20.692978 0 1076600 -20.692978 -20.692978 0.005586808 0.0054620302 0.0027734044 0.0085249894 -20.692978 0 1076700 -20.692978 -20.692978 0.0075391355 0.0047571994 0.0096575612 0.0082026458 -20.692978 0 1076800 -20.692978 -20.692978 -0.00035856885 -0.00087684121 -0.0056412386 0.0054423733 -20.692978 0 1076900 -20.692978 -20.692978 -0.0023399533 -0.0026640995 -0.002036032 -0.0023197284 -20.692978 0 1077000 -20.692978 -20.692978 0.0001080306 0.00013601578 7.5822111e-05 0.0001122539 -20.692978 0 1077018 -20.692978 -20.692978 -2.6212862e-06 -7.4625546e-06 1.866874e-06 -2.268178e-06 -20.692978 0 Loop time of 1.00927 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 = -20.6925507704 -20.6929777467 -20.6929777467 Force two-norm initial, final = 0.12225 4.968e-08 Force max component initial, final = 0.113153 9.50856e-09 Final line search alpha, max atom move = 0.5 4.75428e-09 Iterations, force evaluations = 739 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85297 | 0.85297 | 0.85297 | 0.0 | 84.51 Neigh | 0.020564 | 0.020564 | 0.020564 | 0.0 | 2.04 Comm | 0.036277 | 0.036277 | 0.036277 | 0.0 | 3.59 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.07 Other | | 0.09856 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54262 ave 54262 max 54262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54262 Ave neighs/atom = 467.776 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 : 1077018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077018 -20.686804 -20.686804 24.968411 -12.725051 15.740581 71.889703 -20.686804 0 1077100 -20.687082 -20.687082 -0.56634201 -0.61896774 -0.57816935 -0.50188892 -20.687082 0 1077200 -20.687083 -20.687083 -0.098929506 -0.23845805 -0.0086000745 -0.049730394 -20.687083 0 1077300 -20.687083 -20.687083 -0.15131866 -0.25415368 -0.11361701 -0.086185292 -20.687083 0 1077400 -20.687083 -20.687083 -0.3590553 -0.25148998 -0.49219054 -0.33348536 -20.687083 0 1077500 -20.687083 -20.687083 -0.0010540768 -0.0029089718 0.00019389449 -0.000447153 -20.687083 0 1077600 -20.687083 -20.687083 -6.4628409e-05 -2.537498e-05 -0.00011259485 -5.5915392e-05 -20.687083 0 1077700 -20.687083 -20.687083 1.1795524e-05 1.8163854e-05 7.1628037e-06 1.0059914e-05 -20.687083 0 1077724 -20.687083 -20.687083 -3.1760455e-09 4.469265e-08 -7.1446379e-09 -4.7076149e-08 -20.687083 0 Loop time of 0.920111 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 = -20.6868043341 -20.6870832236 -20.6870832236 Force two-norm initial, final = 0.0985266 3.53265e-09 Force max component initial, final = 0.091593 6.4917e-10 Final line search alpha, max atom move = 0.5 3.24585e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77703 | 0.77703 | 0.77703 | 0.0 | 84.45 Neigh | 0.023063 | 0.023063 | 0.023063 | 0.0 | 2.51 Comm | 0.03297 | 0.03297 | 0.03297 | 0.0 | 3.58 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.07 Other | | 0.08627 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54289 ave 54289 max 54289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54289 Ave neighs/atom = 468.009 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 : 1077724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077724 -20.682684 -20.682684 17.851935 -9.3676668 11.026517 51.896955 -20.682684 0 1077800 -20.68283 -20.68283 -0.30642742 -0.28890861 -0.40371632 -0.22665732 -20.68283 0 1077900 -20.682831 -20.682831 -0.0014604604 0.0002641342 -0.013436332 0.0087908162 -20.682831 0 1078000 -20.682831 -20.682831 -0.00054672725 0.00105718 0.0018631715 -0.0045605332 -20.682831 0 1078079 -20.682831 -20.682831 -9.9738949e-07 2.9543088e-05 7.4600184e-06 -3.9995275e-05 -20.682831 0 Loop time of 0.461169 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6826838179 -20.6828309081 -20.6828309081 Force two-norm initial, final = 0.0710721 5.00814e-07 Force max component initial, final = 0.0661352 1.02157e-07 Final line search alpha, max atom move = 0.5 5.10784e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38856 | 0.38856 | 0.38856 | 0.0 | 84.25 Neigh | 0.012796 | 0.012796 | 0.012796 | 0.0 | 2.77 Comm | 0.016558 | 0.016558 | 0.016558 | 0.0 | 3.59 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.07 Other | | 0.04286 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54239 ave 54239 max 54239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54239 Ave neighs/atom = 467.578 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 : 1078079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078079 -20.680258 -20.680258 10.535186 -5.4776657 6.4480966 30.635126 -20.680258 0 1078100 -20.680303 -20.680303 -0.39191152 -0.55817882 0.53781717 -1.1553729 -20.680303 0 1078200 -20.680311 -20.680311 0.27096898 0.17411039 0.12286944 0.51592711 -20.680311 0 1078300 -20.680311 -20.680311 0.10498889 -0.094159311 0.21573096 0.19339502 -20.680311 0 1078400 -20.680311 -20.680311 0.0083575811 -0.021878467 0.0226271 0.024324111 -20.680311 0 1078500 -20.680311 -20.680311 -0.0046684942 -0.0068444618 0.03884639 -0.046007411 -20.680311 0 1078600 -20.680311 -20.680311 -0.0024736939 -0.0072390645 0.0039234607 -0.0041054778 -20.680311 0 1078700 -20.680311 -20.680311 -0.0047685416 -0.01475015 0.010370983 -0.0099264581 -20.680311 0 1078800 -20.680311 -20.680311 -0.0036979938 -0.0096466122 0.00068810438 -0.0021354736 -20.680311 0 1078845 -20.680311 -20.680311 0.0015051379 0.0023364906 -0.0031139031 0.0052928263 -20.680311 0 Loop time of 0.963308 on 1 procs for 766 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6802581218 -20.6803114236 -20.6803114236 Force two-norm initial, final = 0.0419643 8.61476e-06 Force max component initial, final = 0.0390463 6.74597e-06 Final line search alpha, max atom move = 1 6.74597e-06 Iterations, force evaluations = 766 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83187 | 0.83187 | 0.83187 | 0.0 | 86.36 Neigh | 0.003577 | 0.003577 | 0.003577 | 0.0 | 0.37 Comm | 0.034156 | 0.034156 | 0.034156 | 0.0 | 3.55 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.07 Other | | 0.09283 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54257 ave 54257 max 54257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54257 Ave neighs/atom = 467.733 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 : 1078845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078845 -20.679547 -20.679547 3.0574648 -1.7209466 1.835422 9.0579191 -20.679547 0 1078900 -20.679554 -20.679554 -0.057476602 -0.45864308 -0.19841137 0.48462464 -20.679554 0 1079000 -20.679554 -20.679554 -0.14747359 0.00031217795 -0.34760951 -0.095123448 -20.679554 0 1079100 -20.679554 -20.679554 -0.091984403 -0.028517916 -0.057176554 -0.19025874 -20.679554 0 1079200 -20.679554 -20.679554 0.01132055 0.012606757 0.010739512 0.010615382 -20.679554 0 1079300 -20.679554 -20.679554 7.6468649e-06 4.4168707e-05 -7.6677156e-05 5.5449044e-05 -20.679554 0 1079305 -20.679554 -20.679554 1.8101471e-05 6.9368544e-05 -4.0161021e-06 -1.1048027e-05 -20.679554 0 Loop time of 0.593435 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 = linesearch alpha is zero Energy initial, next-to-last, final = -20.679547482 -20.6795542634 -20.6795542634 Force two-norm initial, final = 0.0125955 4.98431e-07 Force max component initial, final = 0.011546 1.14505e-07 Final line search alpha, max atom move = 0.5 5.72523e-08 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51105 | 0.51105 | 0.51105 | 0.0 | 86.12 Neigh | 0.0035563 | 0.0035563 | 0.0035563 | 0.0 | 0.60 Comm | 0.020946 | 0.020946 | 0.020946 | 0.0 | 3.53 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.07 Other | | 0.05735 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54258 ave 54258 max 54258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54258 Ave neighs/atom = 467.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079305 -20.680553 -20.680553 -3.7628979 2.2467056 -2.115528 -11.419871 -20.680553 0 1079400 -20.680562 -20.680562 0.060649754 0.15899925 0.25933631 -0.2363863 -20.680562 0 1079500 -20.680562 -20.680562 0.018356383 0.043031963 0.064152266 -0.052115082 -20.680562 0 1079600 -20.680562 -20.680562 0.044290403 0.085865871 0.050551786 -0.0035464476 -20.680562 0 1079700 -20.680562 -20.680562 0.0027228551 -0.0011609914 0.0015357886 0.007793768 -20.680562 0 1079800 -20.680562 -20.680562 2.0478612e-05 6.4664549e-06 1.1232263e-05 4.373712e-05 -20.680562 0 1079900 -20.680562 -20.680562 6.8291532e-06 7.4948242e-06 1.5934296e-05 -2.9416606e-06 -20.680562 0 1080000 -20.680562 -20.680562 8.2580397e-09 1.4647247e-08 1.330252e-08 -3.1756474e-09 -20.680562 0 1080100 -20.680562 -20.680562 -1.882445e-09 -4.2409005e-10 -1.9853291e-09 -3.2379158e-09 -20.680562 0 1080122 -20.680562 -20.680562 1.9233155e-10 6.7068165e-11 4.9064045e-10 1.9286046e-11 -20.680562 0 Loop time of 1.04265 on 1 procs for 817 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6805528724 -20.6805622661 -20.6805622661 Force two-norm initial, final = 0.0157431 7.51972e-13 Force max component initial, final = 0.0145571 6.25408e-13 Final line search alpha, max atom move = 1 6.25408e-13 Iterations, force evaluations = 817 1633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90197 | 0.90197 | 0.90197 | 0.0 | 86.51 Neigh | 0.0018919 | 0.0018919 | 0.0018919 | 0.0 | 0.18 Comm | 0.036553 | 0.036553 | 0.036553 | 0.0 | 3.51 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.08 Other | | 0.1013 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54248 ave 54248 max 54248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54248 Ave neighs/atom = 467.655 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 : 1080122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080122 -20.683272 -20.683272 -10.93615 5.7604694 -6.4600002 -32.108918 -20.683272 0 1080200 -20.683332 -20.683332 -0.12248427 -0.21140418 -0.043901877 -0.11214677 -20.683332 0 1080300 -20.683332 -20.683332 -0.014673825 0.024731553 0.14797331 -0.21672634 -20.683332 0 1080400 -20.683332 -20.683332 5.5736126e-07 0.00067321534 0.00012940068 -0.00080094393 -20.683332 0 1080477 -20.683332 -20.683332 -1.5213072e-07 -3.4641711e-06 2.6337568e-06 3.7402215e-07 -20.683332 0 Loop time of 0.453064 on 1 procs for 355 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 = -20.6832719084 -20.6833322893 -20.6833322893 Force two-norm initial, final = 0.0438717 8.70335e-08 Force max component initial, final = 0.0409284 1.92372e-08 Final line search alpha, max atom move = 0.5 9.61859e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38592 | 0.38592 | 0.38592 | 0.0 | 85.18 Neigh | 0.0075803 | 0.0075803 | 0.0075803 | 0.0 | 1.67 Comm | 0.016223 | 0.016223 | 0.016223 | 0.0 | 3.58 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.07 Other | | 0.04296 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54267 ave 54267 max 54267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54267 Ave neighs/atom = 467.819 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 : 1080477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080477 -20.687675 -20.687675 -17.197893 9.2581293 -10.258782 -50.593027 -20.687675 0 1080500 -20.687813 -20.687813 -0.34004238 -0.36364752 -0.48596064 -0.17051899 -20.687813 0 1080600 -20.687827 -20.687827 -0.17823833 -0.42716079 -0.33462138 0.22706718 -20.687827 0 1080700 -20.687828 -20.687828 -0.092318742 -0.31325579 0.042554568 -0.0062549987 -20.687828 0 1080800 -20.687828 -20.687828 -0.066360902 -0.13116299 0.092065412 -0.15998513 -20.687828 0 1080900 -20.687828 -20.687828 -0.004520589 0.011956476 -0.033771718 0.0082534754 -20.687828 0 1081000 -20.687828 -20.687828 7.7179265e-05 -8.4500234e-05 0.00036214722 -4.6109188e-05 -20.687828 0 1081100 -20.687828 -20.687828 3.6545487e-06 1.4621417e-05 -1.3677514e-05 1.0019744e-05 -20.687828 0 1081200 -20.687828 -20.687828 3.6133704e-07 3.3132799e-06 -3.3282e-07 -1.8964487e-06 -20.687828 0 1081300 -20.687828 -20.687828 3.9357744e-08 5.6231846e-08 -2.5625548e-08 8.7466935e-08 -20.687828 0 1081400 -20.687828 -20.687828 7.7164269e-09 5.6338852e-09 2.6880953e-08 -9.3655574e-09 -20.687828 0 1081408 -20.687828 -20.687828 -2.0374246e-10 -4.7205583e-10 -9.5545856e-10 8.1628702e-10 -20.687828 0 Loop time of 1.21055 on 1 procs for 931 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6876747305 -20.6878277179 -20.6878277179 Force two-norm initial, final = 0.0692074 2.41814e-12 Force max component initial, final = 0.0644828 1.21759e-12 Final line search alpha, max atom move = 1 1.21759e-12 Iterations, force evaluations = 931 1861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0381 | 1.0381 | 1.0381 | 0.0 | 85.75 Neigh | 0.01092 | 0.01092 | 0.01092 | 0.0 | 0.90 Comm | 0.042913 | 0.042913 | 0.042913 | 0.0 | 3.54 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.07 Other | | 0.1176 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54243 ave 54243 max 54243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54243 Ave neighs/atom = 467.612 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 : 1081408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081408 -20.69367 -20.69367 -23.489568 12.249914 -14.976482 -67.742137 -20.69367 0 1081500 -20.693945 -20.693945 0.31500973 0.34132609 2.0083346 -1.4046315 -20.693945 0 1081600 -20.693948 -20.693948 0.1898032 0.064116681 0.50685132 -0.0015583964 -20.693948 0 1081700 -20.693948 -20.693948 7.6092462e-05 0.0051261189 -0.0018737293 -0.0030241122 -20.693948 0 1081800 -20.693948 -20.693948 -0.002229762 -0.0068925307 0.012036148 -0.011832904 -20.693948 0 1081900 -20.693948 -20.693948 0.0023824593 0.0071518129 -0.00072996946 0.0007255345 -20.693948 0 1082000 -20.693948 -20.693948 0.0016449492 0.0014143701 0.0015889978 0.0019314797 -20.693948 0 1082047 -20.693948 -20.693948 2.0668106e-05 -0.00063360586 -0.00072351166 0.0014191218 -20.693948 0 Loop time of 1.21396 on 1 procs for 639 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6936695061 -20.6939481174 -20.6939481174 Force two-norm initial, final = 0.0929389 2.26603e-06 Force max component initial, final = 0.0863259 1.80847e-06 Final line search alpha, max atom move = 1 1.80847e-06 Iterations, force evaluations = 639 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.026 | 1.026 | 1.026 | 0.0 | 84.52 Neigh | 0.017025 | 0.017025 | 0.017025 | 0.0 | 1.40 Comm | 0.061153 | 0.061153 | 0.061153 | 0.0 | 5.04 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.06 Other | | 0.1089 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54262 ave 54262 max 54262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54262 Ave neighs/atom = 467.776 Neighbor list builds = 19 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 : 1082047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082047 -20.701068 -20.701068 -28.708392 15.184835 -19.10695 -82.203062 -20.701068 0 1082100 -20.701471 -20.701471 1.7970672 0.49878137 3.1740999 1.7183203 -20.701471 0 1082200 -20.701484 -20.701484 0.13181327 0.40584089 -0.40996013 0.39955905 -20.701484 0 1082300 -20.701484 -20.701484 0.014636599 0.03513778 0.016465198 -0.0076931812 -20.701484 0 1082400 -20.701484 -20.701484 0.0035096986 -0.10903581 0.036919449 0.08264546 -20.701484 0 1082500 -20.701484 -20.701484 0.010050596 0.042643763 0.039386736 -0.05187871 -20.701484 0 1082600 -20.701484 -20.701484 -0.022988483 -0.0099651895 -0.015581867 -0.043418394 -20.701484 0 1082700 -20.701484 -20.701484 -0.013115484 -0.018551311 -0.019170863 -0.0016242793 -20.701484 0 1082800 -20.701484 -20.701484 -0.00059672217 -0.0011669427 0.00032469688 -0.00094792071 -20.701484 0 1082900 -20.701484 -20.701484 -4.4787965e-06 1.5283721e-05 -2.7301921e-05 -1.4181894e-06 -20.701484 0 1083000 -20.701484 -20.701484 -1.0695613e-06 -3.0813703e-06 6.0864968e-07 -7.3596319e-07 -20.701484 0 1083100 -20.701484 -20.701484 -1.5295152e-09 4.5799599e-09 -1.1347301e-08 2.178795e-09 -20.701484 0 1083200 -20.701484 -20.701484 -2.2728354e-09 -1.4180062e-09 -3.838926e-09 -1.5615739e-09 -20.701484 0 1083204 -20.701484 -20.701484 -1.8919885e-10 -7.5181143e-10 -8.6976124e-11 2.71191e-10 -20.701484 0 Loop time of 2.43479 on 1 procs for 1157 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7010682962 -20.7014843584 -20.7014843584 Force two-norm initial, final = 0.113083 1.22605e-12 Force max component initial, final = 0.10473 9.57504e-13 Final line search alpha, max atom move = 1 9.57504e-13 Iterations, force evaluations = 1157 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0137 | 2.0137 | 2.0137 | 0.0 | 82.70 Neigh | 0.061916 | 0.061916 | 0.061916 | 0.0 | 2.54 Comm | 0.085976 | 0.085976 | 0.085976 | 0.0 | 3.53 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.01 Modify | 0.001308 | 0.001308 | 0.001308 | 0.0 | 0.05 Other | | 0.2716 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54295 ave 54295 max 54295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54295 Ave neighs/atom = 468.06 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 : 1083204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083204 -20.709506 -20.709506 -32.011154 18.428442 -22.607667 -91.854237 -20.709506 0 1083300 -20.710029 -20.710029 1.3096091 0.77672376 0.9136482 2.2384552 -20.710029 0 1083400 -20.710031 -20.710031 -0.02587264 0.41580464 -0.25597388 -0.23744868 -20.710031 0 1083500 -20.710031 -20.710031 -0.054981919 -0.2140419 -0.068266437 0.11736258 -20.710031 0 1083600 -20.710031 -20.710031 0.16550054 0.20782326 0.17927472 0.10940363 -20.710031 0 1083700 -20.710031 -20.710031 0.0056812779 0.0028263209 0.0055495382 0.0086679745 -20.710031 0 1083734 -20.710031 -20.710031 0.00059250185 0.0010885865 0.00048004439 0.00020887468 -20.710031 0 Loop time of 1.51216 on 1 procs for 530 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7095056467 -20.7100312306 -20.7100312306 Force two-norm initial, final = 0.127044 1.54237e-06 Force max component initial, final = 0.116994 1.38596e-06 Final line search alpha, max atom move = 1 1.38596e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2598 | 1.2598 | 1.2598 | 0.0 | 83.31 Neigh | 0.049506 | 0.049506 | 0.049506 | 0.0 | 3.27 Comm | 0.030725 | 0.030725 | 0.030725 | 0.0 | 2.03 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.04 Other | | 0.1714 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54285 ave 54285 max 54285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54285 Ave neighs/atom = 467.974 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 : 1083734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083734 -20.71829 -20.71829 -32.856608 21.731229 -25.726292 -94.57476 -20.71829 0 1083800 -20.718835 -20.718835 3.100386 3.4254268 2.6853001 3.190431 -20.718835 0 1083900 -20.718847 -20.718847 -0.092492953 0.14336182 -0.34358966 -0.077251017 -20.718847 0 1084000 -20.718847 -20.718847 0.0010961802 0.047134619 -0.032282234 -0.011563845 -20.718847 0 1084100 -20.718847 -20.718847 1.0986613e-05 0.0011986371 -0.0015393529 0.00037367564 -20.718847 0 1084126 -20.718847 -20.718847 0.00043825068 -0.00038044537 0.00045427182 0.0012409256 -20.718847 0 Loop time of 0.702682 on 1 procs for 392 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7182901766 -20.7188472588 -20.7188472588 Force two-norm initial, final = 0.132179 2.31522e-06 Force max component initial, final = 0.120424 1.58019e-06 Final line search alpha, max atom move = 1 1.58019e-06 Iterations, force evaluations = 392 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54412 | 0.54412 | 0.54412 | 0.0 | 77.43 Neigh | 0.061336 | 0.061336 | 0.061336 | 0.0 | 8.73 Comm | 0.023 | 0.023 | 0.023 | 0.0 | 3.27 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.07 Other | | 0.07367 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54313 ave 54313 max 54313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54313 Ave neighs/atom = 468.216 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 : 1084126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084126 -20.726284 -20.726284 -28.595121 24.934141 -27.870304 -82.8492 -20.726284 0 1084200 -20.726727 -20.726727 4.2026178 -0.17979679 6.0423895 6.7452608 -20.726727 0 1084300 -20.726731 -20.726731 0.28388613 0.47702928 0.64073775 -0.26610863 -20.726731 0 1084400 -20.726731 -20.726731 0.087709294 0.063805968 0.075851702 0.12347021 -20.726731 0 1084500 -20.726731 -20.726731 -0.0069037863 0.025097736 -0.019548804 -0.02626029 -20.726731 0 1084600 -20.726731 -20.726731 0.00071877768 -0.0086267005 0.004217418 0.0065656155 -20.726731 0 1084700 -20.726731 -20.726731 -7.106667e-05 -0.0027009855 0.0082476853 -0.0057598998 -20.726731 0 1084728 -20.726731 -20.726731 -0.0011200904 -0.0014847885 -0.00098169108 -0.00089379168 -20.726731 0 Loop time of 1.53812 on 1 procs for 602 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7262841431 -20.7267311888 -20.7267311888 Force two-norm initial, final = 0.119599 2.74083e-06 Force max component initial, final = 0.105462 1.8892e-06 Final line search alpha, max atom move = 1 1.8892e-06 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2655 | 1.2655 | 1.2655 | 0.0 | 82.27 Neigh | 0.0289 | 0.0289 | 0.0289 | 0.0 | 1.88 Comm | 0.046996 | 0.046996 | 0.046996 | 0.0 | 3.06 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.04 Other | | 0.1959 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54361 ave 54361 max 54361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54361 Ave neighs/atom = 468.629 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 : 1084728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084728 -20.731809 -20.731809 -19.389189 26.938265 -28.432279 -56.673553 -20.731809 0 1084800 -20.732023 -20.732023 -1.3558581 -1.8420302 0.13052341 -2.3560675 -20.732023 0 1084900 -20.732026 -20.732026 -0.038491494 -0.12169926 -0.14099287 0.14721765 -20.732026 0 1085000 -20.732026 -20.732026 -0.086378684 -0.027438537 -0.055337195 -0.17636032 -20.732026 0 1085100 -20.732026 -20.732026 -0.11250897 -0.18689078 -0.033757737 -0.1168784 -20.732026 0 1085200 -20.732026 -20.732026 -0.00010844251 0.00088556234 -0.00084465395 -0.00036623591 -20.732026 0 1085300 -20.732026 -20.732026 0.00020740561 0.00011763504 0.00026474916 0.00023983263 -20.732026 0 1085400 -20.732026 -20.732026 4.8716135e-07 1.4378929e-06 -7.5377237e-07 7.7736355e-07 -20.732026 0 1085449 -20.732026 -20.732026 -5.1045795e-10 -3.1957632e-08 1.5439476e-08 1.4986782e-08 -20.732026 0 Loop time of 1.69046 on 1 procs for 721 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7318094192 -20.7320264544 -20.7320264544 Force two-norm initial, final = 0.0901685 3.90245e-10 Force max component initial, final = 0.0721234 9.17617e-11 Final line search alpha, max atom move = 0.5 4.58809e-11 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4212 | 1.4212 | 1.4212 | 0.0 | 84.07 Neigh | 0.048434 | 0.048434 | 0.048434 | 0.0 | 2.87 Comm | 0.040916 | 0.040916 | 0.040916 | 0.0 | 2.42 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.05 Other | | 0.1789 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54425 ave 54425 max 54425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54425 Ave neighs/atom = 469.181 Neighbor list builds = 19 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 : 1085449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085449 -20.732952 -20.732952 -2.8840263 28.252996 -26.26194 -10.643135 -20.732952 0 1085500 -20.732979 -20.732979 0.13207543 -0.0017420035 0.0026917167 0.39527657 -20.732979 0 1085600 -20.732979 -20.732979 -0.12312689 -0.042019423 -0.22253174 -0.10482951 -20.732979 0 1085700 -20.73298 -20.73298 -0.010385673 0.0033676771 -0.06302718 0.028502484 -20.73298 0 1085800 -20.73298 -20.73298 -0.0055465175 -0.011570877 -0.016134021 0.011065346 -20.73298 0 1085900 -20.73298 -20.73298 9.8957251e-05 -0.00013732827 0.00041505814 1.9141881e-05 -20.73298 0 1086000 -20.73298 -20.73298 8.2714709e-07 6.3948243e-06 1.1014405e-05 -1.4927788e-05 -20.73298 0 1086100 -20.73298 -20.73298 2.2335973e-08 1.8883126e-07 -5.8402518e-08 -6.3420827e-08 -20.73298 0 1086138 -20.73298 -20.73298 9.8058226e-08 1.1973791e-07 2.9643123e-07 -1.2199446e-07 -20.73298 0 Loop time of 1.69948 on 1 procs for 689 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7329516831 -20.7329796632 -20.7329796632 Force two-norm initial, final = 0.051393 4.36156e-10 Force max component initial, final = 0.0359491 3.77229e-10 Final line search alpha, max atom move = 1 3.77229e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3674 | 1.3674 | 1.3674 | 0.0 | 80.46 Neigh | 0.0054383 | 0.0054383 | 0.0054383 | 0.0 | 0.32 Comm | 0.068627 | 0.068627 | 0.068627 | 0.0 | 4.04 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.05 Other | | 0.257 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54473 ave 54473 max 54473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54473 Ave neighs/atom = 469.595 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 : 1086138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086138 -20.728366 -20.728366 18.129707 26.850761 -21.500829 49.039188 -20.728366 0 1086200 -20.728523 -20.728523 1.3397255 2.384723 1.2406416 0.393812 -20.728523 0 1086300 -20.728526 -20.728526 -0.098553495 0.14479715 -0.072357081 -0.36810055 -20.728526 0 1086400 -20.728528 -20.728528 0.091187159 0.099942232 -0.084302456 0.2579217 -20.728528 0 1086500 -20.728528 -20.728528 -0.29173612 -0.26624267 -0.36153207 -0.24743362 -20.728528 0 1086600 -20.728528 -20.728528 -0.00044877535 -0.007528349 0.0036608682 0.0025211547 -20.728528 0 1086700 -20.728528 -20.728528 -9.418159e-05 -0.00013259803 -4.3338441e-05 -0.0001066083 -20.728528 0 1086708 -20.728528 -20.728528 -0.00050390084 -0.00033674236 -0.00050298152 -0.00067197863 -20.728528 0 Loop time of 1.28867 on 1 procs for 570 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7283664566 -20.728527791 -20.728527791 Force two-norm initial, final = 0.0786113 1.17188e-06 Force max component initial, final = 0.0623958 8.54975e-07 Final line search alpha, max atom move = 1 8.54975e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0781 | 1.0781 | 1.0781 | 0.0 | 83.66 Neigh | 0.026316 | 0.026316 | 0.026316 | 0.0 | 2.04 Comm | 0.047851 | 0.047851 | 0.047851 | 0.0 | 3.71 Output | 0.012372 | 0.012372 | 0.012372 | 0.0 | 0.96 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.05 Other | | 0.1234 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54476 ave 54476 max 54476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54476 Ave neighs/atom = 469.621 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 : 1086708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086708 -20.718273 -20.718273 39.986366 22.765895 -14.886311 112.07951 -20.718273 0 1086800 -20.718968 -20.718968 -1.2483607 1.93887 -3.7419204 -1.9420318 -20.718968 0 1086900 -20.718976 -20.718976 0.48619437 0.6729321 0.52647946 0.25917155 -20.718976 0 1087000 -20.718977 -20.718977 0.30561206 0.0416668 0.30646005 0.56870934 -20.718977 0 1087100 -20.718978 -20.718978 -0.0056026522 -0.00046433359 0.027620695 -0.043964318 -20.718978 0 1087200 -20.718978 -20.718978 -0.00045446491 -0.00045247133 -0.00025473083 -0.00065619256 -20.718978 0 1087300 -20.718978 -20.718978 -3.926207e-05 -1.6030282e-05 -7.3072328e-05 -2.8683601e-05 -20.718978 0 1087400 -20.718978 -20.718978 -1.1250252e-06 3.449766e-06 -8.5229394e-06 1.6980977e-06 -20.718978 0 1087500 -20.718978 -20.718978 -2.3493307e-08 3.4237629e-08 5.2869328e-09 -1.1000448e-07 -20.718978 0 1087589 -20.718978 -20.718978 1.4472914e-10 8.3967468e-10 6.5903515e-11 -4.7139077e-10 -20.718978 0 Loop time of 1.60821 on 1 procs for 881 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7182731086 -20.7189779176 -20.7189779176 Force two-norm initial, final = 0.152509 1.53136e-12 Force max component initial, final = 0.142627 1.06886e-12 Final line search alpha, max atom move = 1 1.06886e-12 Iterations, force evaluations = 881 1761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3606 | 1.3606 | 1.3606 | 0.0 | 84.61 Neigh | 0.041578 | 0.041578 | 0.041578 | 0.0 | 2.59 Comm | 0.053913 | 0.053913 | 0.053913 | 0.0 | 3.35 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.06 Other | | 0.151 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54468 ave 54468 max 54468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54468 Ave neighs/atom = 469.552 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 : 1087589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087589 -20.704472 -20.704472 56.358534 15.808941 -8.4998086 161.76647 -20.704472 0 1087600 -20.70558 -20.70558 3.0693495 19.884623 1.6779055 -12.35448 -20.70558 0 1087700 -20.705844 -20.705844 0.19746299 -0.28006253 -1.0584022 1.9308537 -20.705844 0 1087800 -20.705845 -20.705845 0.021867049 -0.085619465 0.032807593 0.11841302 -20.705845 0 1087900 -20.705845 -20.705845 0.0014449222 -0.0038534156 0.0048338069 0.0033543753 -20.705845 0 1087958 -20.705845 -20.705845 -3.5981265e-06 -3.4743723e-06 -3.9987627e-06 -3.3212446e-06 -20.705845 0 Loop time of 1.18785 on 1 procs for 369 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7044719634 -20.7058447784 -20.7058447784 Force two-norm initial, final = 0.215401 3.04325e-07 Force max component initial, final = 0.20592 8.04229e-08 Final line search alpha, max atom move = 0.5 4.02114e-08 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98565 | 0.98565 | 0.98565 | 0.0 | 82.98 Neigh | 0.077879 | 0.077879 | 0.077879 | 0.0 | 6.56 Comm | 0.022364 | 0.022364 | 0.022364 | 0.0 | 1.88 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.03 Other | | 0.1015 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54473 ave 54473 max 54473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54473 Ave neighs/atom = 469.595 Neighbor list builds = 43 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 : 1087958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087958 -20.689198 -20.689198 65.137202 7.7903807 -3.6225477 191.24377 -20.689198 0 1088000 -20.690926 -20.690926 -1.222655 -0.4766073 -2.2783485 -0.91300909 -20.690926 0 1088100 -20.691019 -20.691019 -0.56997544 -0.037917383 -1.1925427 -0.47946629 -20.691019 0 1088200 -20.69102 -20.69102 0.42698478 0.45675763 1.0544993 -0.23030262 -20.69102 0 1088300 -20.69102 -20.69102 -0.013721518 0.044325228 -0.092086209 0.0065964258 -20.69102 0 1088400 -20.69102 -20.69102 0.012024595 0.00072057428 0.028585663 0.0067675484 -20.69102 0 1088500 -20.69102 -20.69102 3.2611872e-05 1.041105e-05 1.9284742e-05 6.8139823e-05 -20.69102 0 1088600 -20.69102 -20.69102 1.6762074e-06 3.9675118e-06 -7.5188373e-06 8.5799477e-06 -20.69102 0 1088699 -20.69102 -20.69102 6.7595585e-08 1.9068739e-08 9.1134944e-08 9.2583072e-08 -20.69102 0 Loop time of 2.10893 on 1 procs for 741 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6891981278 -20.6910200917 -20.6910200917 Force two-norm initial, final = 0.253215 1.79165e-10 Force max component initial, final = 0.243551 1.17896e-10 Final line search alpha, max atom move = 1 1.17896e-10 Iterations, force evaluations = 741 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7585 | 1.7585 | 1.7585 | 0.0 | 83.39 Neigh | 0.10447 | 0.10447 | 0.10447 | 0.0 | 4.95 Comm | 0.11151 | 0.11151 | 0.11151 | 0.0 | 5.29 Output | 0.015794 | 0.015794 | 0.015794 | 0.0 | 0.75 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.04 Other | | 0.1178 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54477 ave 54477 max 54477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54477 Ave neighs/atom = 469.629 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 : 1088699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088699 -20.674134 -20.674134 66.498432 0.83201053 -0.11665215 198.77994 -20.674134 0 1088700 -20.674239 -20.674239 -41.786759 -49.126193 -48.54349 -27.690593 -20.674239 0 1088800 -20.676056 -20.676056 -1.6088121 -2.7641168 -1.4383893 -0.62393037 -20.676056 0 1088900 -20.67606 -20.67606 -0.43652043 -0.25512178 -0.62440764 -0.43003188 -20.67606 0 1089000 -20.67606 -20.67606 -0.19774241 0.070200063 -0.28354337 -0.37988392 -20.67606 0 1089100 -20.67606 -20.67606 0.085591481 0.065675253 0.09866056 0.092438629 -20.67606 0 1089200 -20.67606 -20.67606 0.097639486 0.037955281 0.16451717 0.090446012 -20.67606 0 1089300 -20.67606 -20.67606 0.0013720903 -0.00071569775 0.0034125019 0.0014194668 -20.67606 0 1089385 -20.67606 -20.67606 0.0001947369 -0.00052364104 0.0008124937 0.00029535803 -20.67606 0 Loop time of 1.76856 on 1 procs for 686 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6741340155 -20.6760600323 -20.6760600323 Force two-norm initial, final = 0.262867 1.76321e-06 Force max component initial, final = 0.253282 1.03579e-06 Final line search alpha, max atom move = 1 1.03579e-06 Iterations, force evaluations = 686 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4745 | 1.4745 | 1.4745 | 0.0 | 83.38 Neigh | 0.058905 | 0.058905 | 0.058905 | 0.0 | 3.33 Comm | 0.06223 | 0.06223 | 0.06223 | 0.0 | 3.52 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.05 Other | | 0.1719 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54453 ave 54453 max 54453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54453 Ave neighs/atom = 469.422 Neighbor list builds = 39 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 : 1089385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089385 -20.660204 -20.660204 63.388419 -4.1989698 1.9579949 192.40623 -20.660204 0 1089400 -20.661721 -20.661721 -84.843882 -65.511402 -93.582522 -95.437723 -20.661721 0 1089500 -20.661976 -20.661976 -1.3067395 -0.72562226 -1.7864553 -1.408141 -20.661976 0 1089600 -20.661978 -20.661978 0.26171326 0.1834577 0.053962349 0.54771972 -20.661978 0 1089700 -20.661978 -20.661978 0.023708317 -0.034682942 0.053609305 0.052198589 -20.661978 0 1089800 -20.661978 -20.661978 0.023349954 -0.019919826 0.024879321 0.065090366 -20.661978 0 1089900 -20.661978 -20.661978 -0.019605309 -0.030379729 -0.013582929 -0.014853271 -20.661978 0 1090000 -20.661978 -20.661978 0.00035080282 -6.2322688e-05 0.0022960918 -0.0011813606 -20.661978 0 1090100 -20.661978 -20.661978 -0.0002642567 -0.00043002196 0.00010715908 -0.00046990722 -20.661978 0 1090121 -20.661978 -20.661978 5.1619152e-05 6.5472183e-05 -0.00024063746 0.00033002273 -20.661978 0 Loop time of 2.56143 on 1 procs for 736 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.660204406 -20.661978442 -20.661978442 Force two-norm initial, final = 0.254344 5.30669e-07 Force max component initial, final = 0.245297 4.20724e-07 Final line search alpha, max atom move = 1 4.20724e-07 Iterations, force evaluations = 736 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1016 | 2.1016 | 2.1016 | 0.0 | 82.05 Neigh | 0.083715 | 0.083715 | 0.083715 | 0.0 | 3.27 Comm | 0.11037 | 0.11037 | 0.11037 | 0.0 | 4.31 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.04 Other | | 0.2646 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54395 ave 54395 max 54395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54395 Ave neighs/atom = 468.922 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 : 1090121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090121 -20.647835 -20.647835 57.595919 -6.5473474 2.6198735 176.71523 -20.647835 0 1090200 -20.649291 -20.649291 3.2201634 1.8659369 5.0267419 2.7678114 -20.649291 0 1090300 -20.64932 -20.64932 -1.9393749 -1.4573595 -4.4499829 0.089217829 -20.64932 0 1090400 -20.649322 -20.649322 -0.45394994 -1.6715027 0.062936988 0.24671585 -20.649322 0 1090500 -20.649323 -20.649323 -0.060186917 -0.07606652 -0.057588517 -0.046905715 -20.649323 0 1090600 -20.649323 -20.649323 -0.00047073407 -0.00023843379 0.00071843651 -0.0018922049 -20.649323 0 1090700 -20.649323 -20.649323 -0.00014587833 -0.00020989949 -8.8770465e-05 -0.00013896503 -20.649323 0 1090800 -20.649323 -20.649323 -1.6230442e-06 -6.2511632e-06 5.7273362e-05 -5.5891331e-05 -20.649323 0 1090827 -20.649323 -20.649323 -2.4059348e-07 -9.629082e-07 1.8020886e-08 2.2310688e-07 -20.649323 0 Loop time of 2.26113 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6478352594 -20.6493226991 -20.6493226991 Force two-norm initial, final = 0.23359 5.52246e-08 Force max component initial, final = 0.225417 1.39359e-08 Final line search alpha, max atom move = 0.5 6.96795e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8227 | 1.8227 | 1.8227 | 0.0 | 80.61 Neigh | 0.12706 | 0.12706 | 0.12706 | 0.0 | 5.62 Comm | 0.056105 | 0.056105 | 0.056105 | 0.0 | 2.48 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.012987 | 0.012987 | 0.012987 | 0.0 | 0.57 Other | | 0.2421 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54362 ave 54362 max 54362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54362 Ave neighs/atom = 468.638 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 : 1090827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090827 -20.652899 -20.652899 -14.784704 -3.3384974 4.4835892 -45.499205 -20.652899 0 1090900 -20.653016 -20.653016 0.53786506 0.5073229 0.53982022 0.56645207 -20.653016 0 1091000 -20.653017 -20.653017 0.13885919 0.06294952 0.34111542 0.01251263 -20.653017 0 1091100 -20.653017 -20.653017 0.0047726904 0.0094146485 0.0018428932 0.0030605296 -20.653017 0 1091182 -20.653017 -20.653017 -2.9104369e-07 7.0912642e-05 -6.6780447e-05 -5.005326e-06 -20.653017 0 Loop time of 1.08111 on 1 procs for 355 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6528994611 -20.6530171466 -20.6530171466 Force two-norm initial, final = 0.0605212 5.59975e-07 Force max component initial, final = 0.058069 1.58746e-07 Final line search alpha, max atom move = 0.5 7.9373e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89686 | 0.89686 | 0.89686 | 0.0 | 82.96 Neigh | 0.041071 | 0.041071 | 0.041071 | 0.0 | 3.80 Comm | 0.036211 | 0.036211 | 0.036211 | 0.0 | 3.35 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.04 Other | | 0.1065 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55723 ave 55723 max 55723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55723 Ave neighs/atom = 480.371 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 : 1091182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091182 -20.640866 -20.640866 50.288511 -8.9981649 4.2353226 155.62837 -20.640866 0 1091200 -20.641866 -20.641866 1.6047575 9.2061908 -7.4157961 3.0238777 -20.641866 0 1091300 -20.64201 -20.64201 5.7198448 5.5671005 2.5625473 9.0298867 -20.64201 0 1091400 -20.642016 -20.642016 -0.034889038 0.026677815 0.03366684 -0.16501177 -20.642016 0 1091500 -20.642016 -20.642016 -0.0090722106 -0.02814719 -0.005331927 0.0062624851 -20.642016 0 1091600 -20.642016 -20.642016 -0.0083389317 -0.011520052 -0.012219092 -0.0012776506 -20.642016 0 1091700 -20.642016 -20.642016 -0.0078801217 -0.0078991689 -0.010276636 -0.0054645599 -20.642016 0 1091800 -20.642016 -20.642016 -0.001132536 -0.0013623811 -0.00038371126 -0.0016515156 -20.642016 0 1091900 -20.642016 -20.642016 -0.00022489811 0.0001290945 -2.8391957e-05 -0.00077539689 -20.642016 0 1092000 -20.642016 -20.642016 -0.0002090251 -0.00021527275 -0.00031919221 -9.2610348e-05 -20.642016 0 1092100 -20.642016 -20.642016 3.624373e-05 -4.8817628e-05 -4.3905673e-05 0.00020145449 -20.642016 0 1092130 -20.642016 -20.642016 -2.520227e-05 -3.1400682e-05 -4.0277845e-05 -3.9282835e-06 -20.642016 0 Loop time of 2.23427 on 1 procs for 948 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6408658826 -20.6420156269 -20.6420156269 Force two-norm initial, final = 0.205821 9.78521e-08 Force max component initial, final = 0.198592 5.14187e-08 Final line search alpha, max atom move = 1 5.14187e-08 Iterations, force evaluations = 948 1895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7579 | 1.7579 | 1.7579 | 0.0 | 78.68 Neigh | 0.10324 | 0.10324 | 0.10324 | 0.0 | 4.62 Comm | 0.10833 | 0.10833 | 0.10833 | 0.0 | 4.85 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 0.05 Other | | 0.2634 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54286 ave 54286 max 54286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54286 Ave neighs/atom = 467.983 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 : 1092130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092130 -20.631866 -20.631866 41.721208 -9.8706084 3.4744903 131.55974 -20.631866 0 1092200 -20.632689 -20.632689 -8.4294384 -2.9759668 -9.6907211 -12.621627 -20.632689 0 1092300 -20.632706 -20.632706 -0.14635576 -0.27240622 0.3914979 -0.55815895 -20.632706 0 1092400 -20.632706 -20.632706 -0.27169797 -0.37602248 -0.10286823 -0.33620322 -20.632706 0 1092500 -20.632706 -20.632706 -0.083532396 0.086543348 -0.30646719 -0.030673352 -20.632706 0 1092600 -20.632706 -20.632706 0.00083957055 -0.015474023 -0.029879079 0.047871814 -20.632706 0 1092700 -20.632706 -20.632706 -0.0074376543 0.00089130544 -0.013468745 -0.0097355238 -20.632706 0 1092800 -20.632706 -20.632706 0.0013621874 0.0015629352 0.0026074787 -8.3851652e-05 -20.632706 0 1092847 -20.632706 -20.632706 -0.00076452833 -0.0010411556 -0.00084313029 -0.00040929909 -20.632706 0 Loop time of 2.11107 on 1 procs for 717 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6318659671 -20.6327058087 -20.6327058087 Force two-norm initial, final = 0.174243 1.82398e-06 Force max component initial, final = 0.167958 1.32981e-06 Final line search alpha, max atom move = 1 1.32981e-06 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8062 | 1.8062 | 1.8062 | 0.0 | 85.56 Neigh | 0.065627 | 0.065627 | 0.065627 | 0.0 | 3.11 Comm | 0.071378 | 0.071378 | 0.071378 | 0.0 | 3.38 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.04 Other | | 0.1668 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54282 ave 54282 max 54282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54282 Ave neighs/atom = 467.948 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 : 1092847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092847 -20.624503 -20.624503 34.235543 -8.8991842 2.9425753 108.66324 -20.624503 0 1092900 -20.625062 -20.625062 -0.022940818 0.0040538392 -2.8809466 2.8080703 -20.625062 0 1093000 -20.62508 -20.62508 -0.48281767 -0.12714671 -0.55328493 -0.76802137 -20.62508 0 1093100 -20.62508 -20.62508 -0.074070281 -0.15234792 -0.1149531 0.045090181 -20.62508 0 1093200 -20.625081 -20.625081 0.04155218 -0.45531952 0.17995651 0.40001956 -20.625081 0 1093300 -20.625081 -20.625081 0.019293427 -0.001787305 0.01771125 0.041956336 -20.625081 0 1093400 -20.625081 -20.625081 0.0054432344 0.0077015014 0.0053397132 0.0032884885 -20.625081 0 1093500 -20.625081 -20.625081 -2.4394972e-05 0.00012580619 0.00011507965 -0.00031407075 -20.625081 0 1093527 -20.625081 -20.625081 0.00028717734 0.00026262269 0.00034282863 0.0002560807 -20.625081 0 Loop time of 0.983861 on 1 procs for 680 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 = -20.6245031733 -20.6250805452 -20.6250805452 Force two-norm initial, final = 0.143945 6.47846e-07 Force max component initial, final = 0.138783 4.37988e-07 Final line search alpha, max atom move = 1 4.37988e-07 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82004 | 0.82004 | 0.82004 | 0.0 | 83.35 Neigh | 0.025421 | 0.025421 | 0.025421 | 0.0 | 2.58 Comm | 0.036621 | 0.036621 | 0.036621 | 0.0 | 3.72 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.07 Other | | 0.1009 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54234 ave 54234 max 54234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54234 Ave neighs/atom = 467.534 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093527 -20.618731 -20.618731 26.663766 -7.7953092 2.587707 85.198901 -20.618731 0 1093600 -20.619089 -20.619089 1.3097835 -1.7953357 4.1349699 1.5897162 -20.619089 0 1093700 -20.619093 -20.619093 -0.095864209 -0.084359776 -0.12118432 -0.082048531 -20.619093 0 1093800 -20.619093 -20.619093 0.023135472 0.01513547 0.045192757 0.0090781901 -20.619093 0 1093867 -20.619093 -20.619093 -0.0039189894 -0.0062586369 -0.0018722949 -0.0036260363 -20.619093 0 Loop time of 0.641147 on 1 procs for 340 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6187311112 -20.6190926643 -20.6190926643 Force two-norm initial, final = 0.112967 1.04367e-05 Force max component initial, final = 0.108852 7.99856e-06 Final line search alpha, max atom move = 1 7.99856e-06 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52624 | 0.52624 | 0.52624 | 0.0 | 82.08 Neigh | 0.018762 | 0.018762 | 0.018762 | 0.0 | 2.93 Comm | 0.020023 | 0.020023 | 0.020023 | 0.0 | 3.12 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.06 Other | | 0.07567 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54214 ave 54214 max 54214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54214 Ave neighs/atom = 467.362 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 : 1093867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093867 -20.614493 -20.614493 19.622684 -5.8639902 1.9730895 62.758952 -20.614493 0 1093900 -20.614679 -20.614679 1.6101248 1.6078234 0.92705264 2.2954983 -20.614679 0 1094000 -20.614692 -20.614692 -0.063586082 -0.092906379 -0.064044652 -0.033807213 -20.614692 0 1094100 -20.614692 -20.614692 -0.00232102 0.0099918526 0.026805578 -0.043760491 -20.614692 0 1094200 -20.614692 -20.614692 0.0020386928 -0.0035042446 0.00073362982 0.0088866931 -20.614692 0 1094254 -20.614692 -20.614692 1.0218071e-05 -0.0002992213 0.00012611793 0.00020375759 -20.614692 0 Loop time of 0.750002 on 1 procs for 387 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6144928649 -20.614691863 -20.614691863 Force two-norm initial, final = 0.0832158 7.00921e-07 Force max component initial, final = 0.0802039 3.82481e-07 Final line search alpha, max atom move = 1 3.82481e-07 Iterations, force evaluations = 387 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63657 | 0.63657 | 0.63657 | 0.0 | 84.88 Neigh | 0.013564 | 0.013564 | 0.013564 | 0.0 | 1.81 Comm | 0.031864 | 0.031864 | 0.031864 | 0.0 | 4.25 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.06 Other | | 0.0675 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54201 ave 54201 max 54201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54201 Ave neighs/atom = 467.25 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 : 1094254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094254 -20.611736 -20.611736 12.692026 -4.0168223 1.1835684 40.909331 -20.611736 0 1094300 -20.611819 -20.611819 0.51478261 0.57767117 0.4419937 0.52468297 -20.611819 0 1094400 -20.611822 -20.611822 -0.0043322821 0.0027919749 -0.12061427 0.10482545 -20.611822 0 1094500 -20.611822 -20.611822 -0.018610424 0.030178296 0.095729339 -0.18173891 -20.611822 0 1094600 -20.611822 -20.611822 -0.0074514046 -0.013963982 -0.00050173893 -0.0078884926 -20.611822 0 1094700 -20.611822 -20.611822 0.0065080822 -0.0029633847 0.017346188 0.0051414434 -20.611822 0 1094789 -20.611822 -20.611822 2.3067665e-05 -0.00011913091 5.979757e-05 0.00012853634 -20.611822 0 Loop time of 1.00876 on 1 procs for 535 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6117357271 -20.6118221416 -20.6118221416 Force two-norm initial, final = 0.0542605 3.40931e-07 Force max component initial, final = 0.0522916 1.643e-07 Final line search alpha, max atom move = 1 1.643e-07 Iterations, force evaluations = 535 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86534 | 0.86534 | 0.86534 | 0.0 | 85.78 Neigh | 0.011622 | 0.011622 | 0.011622 | 0.0 | 1.15 Comm | 0.038173 | 0.038173 | 0.038173 | 0.0 | 3.78 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.06 Other | | 0.09294 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54014 ave 54014 max 54014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54014 Ave neighs/atom = 465.638 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 : 1094789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094789 -20.610432 -20.610432 5.8804811 -1.8869076 0.46153161 19.066819 -20.610432 0 1094800 -20.610449 -20.610449 -0.90124349 -1.0177994 -0.72121858 -0.96471247 -20.610449 0 1094900 -20.610453 -20.610453 0.12883422 -0.008234298 0.25966912 0.13506784 -20.610453 0 1095000 -20.610453 -20.610453 0.05484881 0.11556081 -0.010074079 0.059059695 -20.610453 0 1095100 -20.610453 -20.610453 0.015927256 0.00072849913 0.03022106 0.01683221 -20.610453 0 1095200 -20.610453 -20.610453 0.0074287127 0.009342296 0.0091655719 0.0037782702 -20.610453 0 1095213 -20.610453 -20.610453 -0.00082447774 -0.00026691611 -0.00030150485 -0.0019050123 -20.610453 0 Loop time of 0.687045 on 1 procs for 424 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6104319227 -20.6104528894 -20.6104528894 Force two-norm initial, final = 0.025372 3.4025e-06 Force max component initial, final = 0.0243752 2.43538e-06 Final line search alpha, max atom move = 1 2.43538e-06 Iterations, force evaluations = 424 847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57837 | 0.57837 | 0.57837 | 0.0 | 84.18 Neigh | 0.004015 | 0.004015 | 0.004015 | 0.0 | 0.58 Comm | 0.038749 | 0.038749 | 0.038749 | 0.0 | 5.64 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.06 Other | | 0.06531 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54205 ave 54205 max 54205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54205 Ave neighs/atom = 467.284 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 : 1095213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095213 -20.61056 -20.61056 -0.11504829 0.47573062 0.32813891 -1.1490144 -20.61056 0 1095300 -20.610562 -20.610562 -0.35622488 -0.26793674 -0.38312944 -0.41760845 -20.610562 0 1095400 -20.610562 -20.610562 7.7052811e-05 -0.00026642028 0.00026243327 0.00023514545 -20.610562 0 1095500 -20.610562 -20.610562 0.0001873193 0.0014055919 -0.0025543696 0.0017107356 -20.610562 0 1095600 -20.610562 -20.610562 -0.00011441489 -5.8321255e-05 8.3235432e-05 -0.00036815884 -20.610562 0 1095700 -20.610562 -20.610562 2.4004707e-07 4.0859358e-07 -3.5222897e-07 6.6377661e-07 -20.610562 0 1095800 -20.610562 -20.610562 1.1398657e-09 4.0189629e-09 3.9514211e-09 -4.5507868e-09 -20.610562 0 1095809 -20.610562 -20.610562 7.5846755e-09 1.007044e-08 9.4864466e-09 3.19714e-09 -20.610562 0 Loop time of 1.85043 on 1 procs for 596 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6105598697 -20.6105616704 -20.6105616704 Force two-norm initial, final = 0.00252398 2.55117e-11 Force max component initial, final = 0.001469 1.28749e-11 Final line search alpha, max atom move = 1 1.28749e-11 Iterations, force evaluations = 596 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5999 | 1.5999 | 1.5999 | 0.0 | 86.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0542 | 0.0542 | 0.0542 | 0.0 | 2.93 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.04 Other | | 0.1956 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54214 ave 54214 max 54214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54214 Ave neighs/atom = 467.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095809 -20.612123 -20.612123 -6.3388621 2.4533952 -0.12613419 -21.343847 -20.612123 0 1095900 -20.612149 -20.612149 0.91731986 1.8053331 0.59138036 0.35524613 -20.612149 0 1096000 -20.61215 -20.61215 0.096535164 0.2682231 0.039383305 -0.018000913 -20.61215 0 1096100 -20.61215 -20.61215 0.11798704 -0.021972038 0.28603068 0.089902469 -20.61215 0 1096200 -20.61215 -20.61215 -0.047032799 0.0041841927 -0.046128324 -0.099154267 -20.61215 0 1096300 -20.61215 -20.61215 -0.0007643792 0.00013670026 -0.0017541529 -0.000675685 -20.61215 0 1096302 -20.61215 -20.61215 -0.00072737189 -0.00072350509 -0.00069740854 -0.00076120203 -20.61215 0 Loop time of 1.35565 on 1 procs for 493 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6121234601 -20.6121498536 -20.6121498536 Force two-norm initial, final = 0.0284035 2.3595e-06 Force max component initial, final = 0.0272878 9.73188e-07 Final line search alpha, max atom move = 1 9.73188e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1124 | 1.1124 | 1.1124 | 0.0 | 82.06 Neigh | 0.026626 | 0.026626 | 0.026626 | 0.0 | 1.96 Comm | 0.051136 | 0.051136 | 0.051136 | 0.0 | 3.77 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.04 Other | | 0.1648 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54196 ave 54196 max 54196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54196 Ave neighs/atom = 467.207 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 : 1096302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096302 -20.61514 -20.61514 -12.574654 4.4691019 -0.99132689 -41.201739 -20.61514 0 1096400 -20.615234 -20.615234 -0.34667259 -0.50635799 -0.2791841 -0.25447569 -20.615234 0 1096500 -20.615234 -20.615234 0.49724261 0.64319507 0.52892669 0.31960607 -20.615234 0 1096600 -20.615235 -20.615235 -0.094940107 -0.17210393 -0.18756668 0.074850294 -20.615235 0 1096700 -20.615235 -20.615235 0.0071245137 0.027849325 -0.020417624 0.01394184 -20.615235 0 1096800 -20.615235 -20.615235 0.010845227 0.010357749 0.013270829 0.0089071041 -20.615235 0 1096900 -20.615235 -20.615235 0.00020362668 -0.00053028636 0.0012789146 -0.00013774823 -20.615235 0 1097000 -20.615235 -20.615235 -0.00038776117 -0.00064850211 -0.00010389007 -0.00041089132 -20.615235 0 1097002 -20.615235 -20.615235 0.0006358115 0.0010783658 0.00013267649 0.00069639223 -20.615235 0 Loop time of 1.98933 on 1 procs for 700 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6151399316 -20.615234568 -20.615234568 Force two-norm initial, final = 0.0547024 1.65461e-06 Force max component initial, final = 0.0526721 1.37836e-06 Final line search alpha, max atom move = 1 1.37836e-06 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6838 | 1.6838 | 1.6838 | 0.0 | 84.64 Neigh | 0.015971 | 0.015971 | 0.015971 | 0.0 | 0.80 Comm | 0.083449 | 0.083449 | 0.083449 | 0.0 | 4.19 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.04 Other | | 0.2051 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54205 ave 54205 max 54205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54205 Ave neighs/atom = 467.284 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 : 1097002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097002 -20.619648 -20.619648 -19.063226 5.1938797 -1.8131595 -60.570398 -20.619648 0 1097100 -20.619854 -20.619854 -0.5303465 -0.77315528 -0.15485271 -0.66303151 -20.619854 0 1097200 -20.619854 -20.619854 -0.017051255 0.0060736259 -0.046085818 -0.011141574 -20.619854 0 1097300 -20.619854 -20.619854 -0.00076108631 -0.0055037249 0.0056182155 -0.0023977495 -20.619854 0 1097357 -20.619854 -20.619854 -9.1440283e-07 -4.3225121e-07 -1.2903567e-07 -2.1819216e-06 -20.619854 0 Loop time of 0.523303 on 1 procs for 355 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 = -20.6196477124 -20.6198541228 -20.6198541228 Force two-norm initial, final = 0.0802457 7.26964e-08 Force max component initial, final = 0.0774217 1.63234e-08 Final line search alpha, max atom move = 0.5 8.16172e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43558 | 0.43558 | 0.43558 | 0.0 | 83.24 Neigh | 0.013756 | 0.013756 | 0.013756 | 0.0 | 2.63 Comm | 0.019229 | 0.019229 | 0.019229 | 0.0 | 3.67 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.07 Other | | 0.05429 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54188 ave 54188 max 54188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54188 Ave neighs/atom = 467.138 Neighbor list builds = 15 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 : 1097357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097357 -20.625699 -20.625699 -25.108342 6.598688 -2.4349692 -79.488746 -20.625699 0 1097400 -20.626046 -20.626046 -0.76166729 0.12413478 -0.66216407 -1.7469726 -20.626046 0 1097500 -20.62606 -20.62606 0.062798509 0.21969705 0.052960085 -0.084261608 -20.62606 0 1097600 -20.62606 -20.62606 0.13197583 -0.023258585 0.42562688 -0.0064408112 -20.62606 0 1097700 -20.62606 -20.62606 0.012572186 0.006904779 0.025897036 0.0049147422 -20.62606 0 1097800 -20.62606 -20.62606 0.000837298 0.00097047426 0.0039571946 -0.0024157749 -20.62606 0 1097900 -20.62606 -20.62606 0.00016399895 0.0011883136 -0.0010041676 0.00030785087 -20.62606 0 1098000 -20.62606 -20.62606 -0.0001773823 -0.00020462802 -2.1135571e-05 -0.0003063833 -20.62606 0 1098063 -20.62606 -20.62606 -1.4934206e-06 1.3197176e-05 -1.562008e-05 -2.0573572e-06 -20.62606 0 Loop time of 1.2432 on 1 procs for 706 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6256993247 -20.6260604873 -20.6260604873 Force two-norm initial, final = 0.105283 1.37763e-07 Force max component initial, final = 0.101581 3.43004e-08 Final line search alpha, max atom move = 0.5 1.71502e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0789 | 1.0789 | 1.0789 | 0.0 | 86.79 Neigh | 0.01929 | 0.01929 | 0.01929 | 0.0 | 1.55 Comm | 0.037987 | 0.037987 | 0.037987 | 0.0 | 3.06 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.06 Other | | 0.1061 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54238 ave 54238 max 54238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54238 Ave neighs/atom = 467.569 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 : 1098063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098063 -20.633352 -20.633352 -30.95471 7.5832851 -2.8823762 -97.565039 -20.633352 0 1098100 -20.633876 -20.633876 -2.4812123 -2.6445378 -3.3985598 -1.4005394 -20.633876 0 1098200 -20.633908 -20.633908 0.54697114 0.74124074 1.3787266 -0.47905393 -20.633908 0 1098300 -20.633908 -20.633908 -0.19132393 -0.088963043 -0.26928358 -0.21572518 -20.633908 0 1098400 -20.633908 -20.633908 -0.026992144 -0.061481107 -0.022689986 0.0031946627 -20.633908 0 1098500 -20.633908 -20.633908 -0.012812136 0.055069427 -0.038991657 -0.054514177 -20.633908 0 1098600 -20.633908 -20.633908 0.00044679417 0.0023241578 -0.0033844939 0.0024007186 -20.633908 0 1098658 -20.633908 -20.633908 -0.0044587639 -0.0068009339 -0.0059327717 -0.00064258625 -20.633908 0 Loop time of 2.01514 on 1 procs for 595 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6333516358 -20.6339083084 -20.6339083084 Force two-norm initial, final = 0.129198 1.18368e-05 Force max component initial, final = 0.124646 8.68526e-06 Final line search alpha, max atom move = 1 8.68526e-06 Iterations, force evaluations = 595 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5755 | 1.5755 | 1.5755 | 0.0 | 78.18 Neigh | 0.10531 | 0.10531 | 0.10531 | 0.0 | 5.23 Comm | 0.052389 | 0.052389 | 0.052389 | 0.0 | 2.60 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.013952 | 0.013952 | 0.013952 | 0.0 | 0.69 Other | | 0.2679 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54276 ave 54276 max 54276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54276 Ave neighs/atom = 467.897 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098658 -20.642651 -20.642651 -37.122425 7.4085117 -3.4397658 -115.33602 -20.642651 0 1098700 -20.643406 -20.643406 -3.2958121 -0.87793358 -4.5668404 -4.4426623 -20.643406 0 1098800 -20.643441 -20.643441 -2.0898734 -3.8986907 -3.7289533 1.3580238 -20.643441 0 1098900 -20.643443 -20.643443 -0.068220991 -0.20009891 0.16725497 -0.17181904 -20.643443 0 1099000 -20.643443 -20.643443 -0.054001568 -0.095954878 0.26336306 -0.32941288 -20.643443 0 1099100 -20.643443 -20.643443 -0.00087668169 0.00067117635 -0.0036889578 0.0003877364 -20.643443 0 1099200 -20.643443 -20.643443 -0.00012659372 5.1924636e-05 -0.00010501474 -0.00032669106 -20.643443 0 1099300 -20.643443 -20.643443 -4.1532265e-08 -2.4675429e-07 3.826958e-07 -2.6053831e-07 -20.643443 0 1099379 -20.643443 -20.643443 -1.1167294e-10 2.5773477e-09 -1.8722823e-09 -1.0400842e-09 -20.643443 0 Loop time of 1.53068 on 1 procs for 721 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6426510698 -20.6434429261 -20.6434429261 Force two-norm initial, final = 0.152592 8.44743e-12 Force max component initial, final = 0.147298 3.29003e-12 Final line search alpha, max atom move = 0.5 1.64502e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1944 | 1.1944 | 1.1944 | 0.0 | 78.03 Neigh | 0.050161 | 0.050161 | 0.050161 | 0.0 | 3.28 Comm | 0.071893 | 0.071893 | 0.071893 | 0.0 | 4.70 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.05 Other | | 0.2132 | | | 13.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54300 ave 54300 max 54300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54300 Ave neighs/atom = 468.103 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 : 1099379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099379 -20.653608 -20.653608 -42.64044 7.0644133 -3.4542799 -131.53145 -20.653608 0 1099400 -20.654525 -20.654525 14.792275 26.745276 -14.373377 32.004926 -20.654525 0 1099500 -20.654657 -20.654657 -0.0075848222 0.039535548 -0.0015418511 -0.060748164 -20.654657 0 1099600 -20.654658 -20.654658 -0.037701937 -0.0042117012 -0.17383817 0.064944061 -20.654658 0 1099700 -20.654658 -20.654658 -0.019938714 0.085148659 -0.16325703 0.018292231 -20.654658 0 1099800 -20.654658 -20.654658 -0.042948652 -0.064698784 -0.022528207 -0.041618966 -20.654658 0 1099867 -20.654658 -20.654658 -7.5972498e-05 -0.00010246525 -9.0972791e-05 -3.4479454e-05 -20.654658 0 Loop time of 0.793729 on 1 procs for 488 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 = -20.6536080379 -20.6546578619 -20.6546578619 Force two-norm initial, final = 0.173919 5.47191e-07 Force max component initial, final = 0.167911 1.30734e-07 Final line search alpha, max atom move = 0.5 6.53671e-08 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62657 | 0.62657 | 0.62657 | 0.0 | 78.94 Neigh | 0.05981 | 0.05981 | 0.05981 | 0.0 | 7.54 Comm | 0.029222 | 0.029222 | 0.029222 | 0.0 | 3.68 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.07 Other | | 0.07745 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54347 ave 54347 max 54347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54347 Ave neighs/atom = 468.509 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 : 1099867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099867 -20.666123 -20.666123 -47.213505 6.0175288 -3.3658264 -144.29222 -20.666123 0 1099900 -20.667326 -20.667326 -23.360891 -23.015082 -26.754536 -20.313053 -20.667326 0 1100000 -20.667417 -20.667417 0.14801513 -0.18308376 1.229362 -0.60223289 -20.667417 0 1100100 -20.667418 -20.667418 0.62148204 1.0653397 -0.17263528 0.97174168 -20.667418 0 1100200 -20.667419 -20.667419 0.31228188 0.28056921 0.80563599 -0.14935954 -20.667419 0 1100300 -20.66742 -20.66742 -0.10414705 -0.250963 -0.01599031 -0.045487834 -20.66742 0 1100400 -20.66742 -20.66742 -0.023334762 -0.012258528 -0.039720081 -0.018025677 -20.66742 0 1100500 -20.66742 -20.66742 -0.015129777 -0.03190337 -0.0010566792 -0.012429282 -20.66742 0 1100600 -20.66742 -20.66742 0.00018195629 -0.0018490517 0.0020321919 0.00036272869 -20.66742 0 1100700 -20.66742 -20.66742 3.0758641e-05 -0.00039661066 0.0003565495 0.00013233708 -20.66742 0 1100800 -20.66742 -20.66742 -1.1242224e-06 -3.4893506e-05 2.3326498e-05 8.1943405e-06 -20.66742 0 1100900 -20.66742 -20.66742 1.6473494e-06 -3.5105653e-06 4.0282031e-06 4.4244105e-06 -20.66742 0 1100924 -20.66742 -20.66742 3.0347423e-09 -3.2073562e-08 3.4065453e-08 7.1123366e-09 -20.66742 0 Loop time of 2.79817 on 1 procs for 1057 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6661232824 -20.6674200294 -20.6674200294 Force two-norm initial, final = 0.190775 6.13354e-10 Force max component initial, final = 0.184114 1.62912e-10 Final line search alpha, max atom move = 0.5 8.14561e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3096 | 2.3096 | 2.3096 | 0.0 | 82.54 Neigh | 0.044923 | 0.044923 | 0.044923 | 0.0 | 1.61 Comm | 0.10847 | 0.10847 | 0.10847 | 0.0 | 3.88 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.01 Modify | 0.0012167 | 0.0012167 | 0.0012167 | 0.0 | 0.04 Other | | 0.3337 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54382 ave 54382 max 54382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54382 Ave neighs/atom = 468.81 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100924 -20.679882 -20.679882 -50.479624 3.5527638 -2.2510041 -152.74063 -20.679882 0 1101000 -20.681347 -20.681347 0.71754738 2.2770239 1.2955692 -1.4199509 -20.681347 0 1101100 -20.681365 -20.681365 0.12755195 0.24783383 -0.060753183 0.1955752 -20.681365 0 1101200 -20.681365 -20.681365 -0.038224925 -0.16034267 -0.035500174 0.081168066 -20.681365 0 1101300 -20.681365 -20.681365 0.0061103112 -0.0091689308 -0.024629321 0.052129185 -20.681365 0 1101400 -20.681365 -20.681365 0.0059266841 0.0075751788 -0.0016615582 0.011866432 -20.681365 0 1101500 -20.681365 -20.681365 0.00016039349 0.00013789235 0.00026394997 7.9338164e-05 -20.681365 0 1101600 -20.681365 -20.681365 -1.5437041e-05 -8.8513415e-06 9.0785545e-05 -0.00012824533 -20.681365 0 1101630 -20.681365 -20.681365 1.5194171e-08 4.9910504e-08 -3.0213816e-09 -1.3066106e-09 -20.681365 0 Loop time of 1.75565 on 1 procs for 706 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6798816826 -20.681365131 -20.681365131 Force two-norm initial, final = 0.201884 4.17315e-09 Force max component initial, final = 0.194793 7.8043e-10 Final line search alpha, max atom move = 0.5 3.90215e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4792 | 1.4792 | 1.4792 | 0.0 | 84.25 Neigh | 0.039639 | 0.039639 | 0.039639 | 0.0 | 2.26 Comm | 0.041013 | 0.041013 | 0.041013 | 0.0 | 2.34 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.04 Other | | 0.1948 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54429 ave 54429 max 54429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54429 Ave neighs/atom = 469.216 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 : 1101630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101630 -20.694232 -20.694232 -51.818562 -0.48158012 -1.1274099 -153.8467 -20.694232 0 1101700 -20.695724 -20.695724 -6.3824427 -3.4313056 -10.741278 -4.974744 -20.695724 0 1101800 -20.695759 -20.695759 -0.075935292 -0.068412615 -0.12054948 -0.038843783 -20.695759 0 1101900 -20.695759 -20.695759 0.080030713 0.14290189 0.086525304 0.01066494 -20.695759 0 1102000 -20.695759 -20.695759 0.00018727764 -0.0016772545 0.0027870761 -0.00054798869 -20.695759 0 1102100 -20.695759 -20.695759 -9.1647301e-05 -0.00084566678 1.9938252e-05 0.00055078662 -20.695759 0 1102125 -20.695759 -20.695759 -0.00090732182 -0.00056728222 -0.0015762976 -0.00057838561 -20.695759 0 Loop time of 1.46381 on 1 procs for 495 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6942316797 -20.6957594032 -20.6957594032 Force two-norm initial, final = 0.20335 2.28566e-06 Force max component initial, final = 0.196098 2.00825e-06 Final line search alpha, max atom move = 1 2.00825e-06 Iterations, force evaluations = 495 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1385 | 1.1385 | 1.1385 | 0.0 | 77.78 Neigh | 0.096189 | 0.096189 | 0.096189 | 0.0 | 6.57 Comm | 0.042053 | 0.042053 | 0.042053 | 0.0 | 2.87 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.04 Other | | 0.1864 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54437 ave 54437 max 54437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54437 Ave neighs/atom = 469.284 Neighbor list builds = 39 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 : 1102125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102125 -20.708031 -20.708031 -49.152993 -5.7931483 1.687436 -143.35327 -20.708031 0 1102200 -20.709344 -20.709344 -2.6386359 -2.200312 1.0337424 -6.7493381 -20.709344 0 1102300 -20.709365 -20.709365 -0.035639914 0.22404247 0.38867556 -0.71963777 -20.709365 0 1102400 -20.709365 -20.709365 -0.0048784633 -0.0073003516 -0.0076553403 0.00032030195 -20.709365 0 1102500 -20.709365 -20.709365 -0.00059371453 -0.0024761077 -0.0031115814 0.0038065455 -20.709365 0 1102600 -20.709365 -20.709365 -0.010036806 -0.010389841 -0.0092848113 -0.010435765 -20.709365 0 1102700 -20.709365 -20.709365 -8.361314e-05 0.00061572634 0.00048775477 -0.0013543205 -20.709365 0 1102755 -20.709365 -20.709365 0.00066560099 0.0017993184 0.0020545049 -0.0018570203 -20.709365 0 Loop time of 1.08736 on 1 procs for 630 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7080311114 -20.7093653253 -20.7093653253 Force two-norm initial, final = 0.18969 4.64782e-06 Force max component initial, final = 0.182627 2.61618e-06 Final line search alpha, max atom move = 1 2.61618e-06 Iterations, force evaluations = 630 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92817 | 0.92817 | 0.92817 | 0.0 | 85.36 Neigh | 0.03122 | 0.03122 | 0.03122 | 0.0 | 2.87 Comm | 0.03409 | 0.03409 | 0.03409 | 0.0 | 3.14 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.06 Other | | 0.09309 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54537 ave 54537 max 54537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54537 Ave neighs/atom = 470.147 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 : 1102755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102755 -20.719574 -20.719574 -40.03196 -11.789955 6.8493595 -115.15529 -20.719574 0 1102800 -20.720411 -20.720411 1.1393635 1.2807138 0.098433632 2.038943 -20.720411 0 1102900 -20.720448 -20.720448 -0.19754587 -1.9168479 1.498158 -0.17394771 -20.720448 0 1103000 -20.720449 -20.720449 -0.40869236 -0.38466228 -0.23489092 -0.60652387 -20.720449 0 1103100 -20.720449 -20.720449 0.1081113 0.16520085 0.29397691 -0.13484386 -20.720449 0 1103200 -20.72045 -20.72045 -0.053118534 -0.072291633 -0.035754013 -0.051309956 -20.72045 0 1103300 -20.72045 -20.72045 0.021111901 0.0042765303 0.030943377 0.028115797 -20.72045 0 1103400 -20.72045 -20.72045 -0.0070266917 -0.0084147333 0.002477079 -0.015142421 -20.72045 0 1103461 -20.72045 -20.72045 0.0027529844 0.0027778308 0.0026771877 0.0028039348 -20.72045 0 Loop time of 1.39737 on 1 procs for 706 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7195736588 -20.7204495199 -20.7204495199 Force two-norm initial, final = 0.15344 6.22241e-06 Force max component initial, final = 0.146633 3.5707e-06 Final line search alpha, max atom move = 1 3.5707e-06 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1598 | 1.1598 | 1.1598 | 0.0 | 83.00 Neigh | 0.028458 | 0.028458 | 0.028458 | 0.0 | 2.04 Comm | 0.057318 | 0.057318 | 0.057318 | 0.0 | 4.10 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.06 Other | | 0.1508 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54582 ave 54582 max 54582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54582 Ave neighs/atom = 470.534 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 : 1103461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103461 -20.726873 -20.726873 -25.506455 -18.196956 12.748448 -71.070857 -20.726873 0 1103500 -20.727187 -20.727187 -1.2347234 -0.91388954 -1.1436393 -1.6466415 -20.727187 0 1103600 -20.727209 -20.727209 -0.22435729 -0.065767773 -0.32418555 -0.28311854 -20.727209 0 1103700 -20.727209 -20.727209 -0.32693793 -0.36690664 -0.6075696 -0.0063375465 -20.727209 0 1103800 -20.727209 -20.727209 -0.15789219 -0.071943024 -0.15595491 -0.24577864 -20.727209 0 1103900 -20.727209 -20.727209 0.09385989 -0.11743872 0.075452561 0.32356583 -20.727209 0 1104000 -20.727209 -20.727209 -0.035321119 -0.031450988 -0.094830851 0.020318481 -20.727209 0 1104100 -20.727209 -20.727209 -0.0047237298 -0.0053028575 -0.00022196046 -0.0086463715 -20.727209 0 1104193 -20.727209 -20.727209 -0.0001360649 -0.00014614068 -0.00014510276 -0.00011695127 -20.727209 0 Loop time of 2.3331 on 1 procs for 732 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7268728788 -20.7272090681 -20.7272090681 Force two-norm initial, final = 0.0983778 4.7034e-07 Force max component initial, final = 0.0904648 1.85983e-07 Final line search alpha, max atom move = 0.5 9.29913e-08 Iterations, force evaluations = 732 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8516 | 1.8516 | 1.8516 | 0.0 | 79.36 Neigh | 0.08223 | 0.08223 | 0.08223 | 0.0 | 3.52 Comm | 0.10244 | 0.10244 | 0.10244 | 0.0 | 4.39 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.04 Other | | 0.2958 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54566 ave 54566 max 54566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54566 Ave neighs/atom = 470.397 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104193 -20.728574 -20.728574 -5.5436744 -22.688832 19.851483 -13.793674 -20.728574 0 1104200 -20.728597 -20.728597 0.2970011 -2.2806056 2.5469421 0.62466677 -20.728597 0 1104300 -20.728606 -20.728606 -0.12729779 -0.068386356 -0.41969988 0.10619285 -20.728606 0 1104400 -20.728606 -20.728606 -0.097705746 0.078129397 -0.018092629 -0.353154 -20.728606 0 1104500 -20.728606 -20.728606 -0.037934275 0.019173621 0.0048243374 -0.13780078 -20.728606 0 1104600 -20.728606 -20.728606 -0.047050996 -0.0090187872 -0.099796969 -0.032337233 -20.728606 0 1104700 -20.728606 -20.728606 -6.0712979e-05 -0.00013934517 -0.00060175386 0.0005589601 -20.728606 0 1104800 -20.728606 -20.728606 3.6406571e-06 3.3842324e-06 3.0696799e-06 4.468059e-06 -20.728606 0 1104900 -20.728606 -20.728606 1.8440116e-07 2.2494503e-07 1.8269669e-07 1.4556177e-07 -20.728606 0 1105000 -20.728606 -20.728606 3.4434674e-08 6.9275475e-08 3.5999706e-08 -1.9711599e-09 -20.728606 0 1105100 -20.728606 -20.728606 -1.4742067e-10 -2.3895321e-10 -1.2751302e-10 -7.579578e-11 -20.728606 0 1105109 -20.728606 -20.728606 -9.0764257e-11 -3.7001858e-10 -1.4809162e-10 2.4581742e-10 -20.728606 0 Loop time of 2.86627 on 1 procs for 916 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7285738258 -20.7286059425 -20.7286059425 Force two-norm initial, final = 0.0429396 6.61273e-13 Force max component initial, final = 0.0288737 4.70918e-13 Final line search alpha, max atom move = 1 4.70918e-13 Iterations, force evaluations = 916 1831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5034 | 2.5034 | 2.5034 | 0.0 | 87.34 Neigh | 0.0018408 | 0.0018408 | 0.0018408 | 0.0 | 0.06 Comm | 0.084166 | 0.084166 | 0.084166 | 0.0 | 2.94 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 0.04 Other | | 0.2755 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54570 ave 54570 max 54570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54570 Ave neighs/atom = 470.431 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105109 -20.724876 -20.724876 13.262751 -26.465862 24.916627 41.337487 -20.724876 0 1105200 -20.724993 -20.724993 -0.16292535 1.1778703 -2.1622279 0.49558155 -20.724993 0 1105300 -20.724994 -20.724994 0.13009705 0.24099363 0.23112918 -0.081831671 -20.724994 0 1105400 -20.724994 -20.724994 -0.016992116 -0.1563367 -0.029192087 0.13455244 -20.724994 0 1105500 -20.724994 -20.724994 0.0011893898 0.016008343 -0.030534741 0.018094567 -20.724994 0 1105600 -20.724994 -20.724994 -0.0014812264 0.0078078289 0.01474789 -0.026999399 -20.724994 0 1105700 -20.724994 -20.724994 -0.0010634315 0.0051453474 -0.01888828 0.010552638 -20.724994 0 1105800 -20.724994 -20.724994 -0.00025950574 0.001044532 0.00080058963 -0.0026236389 -20.724994 0 1105900 -20.724994 -20.724994 0.00091086583 0.0008809504 0.00029855668 0.0015530904 -20.724994 0 1106000 -20.724994 -20.724994 4.6867906e-06 6.3091605e-06 1.384473e-05 -6.0935185e-06 -20.724994 0 1106001 -20.724994 -20.724994 1.1174816e-07 -1.4781356e-06 8.131873e-07 1.0001928e-06 -20.724994 0 Loop time of 1.81445 on 1 procs for 892 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7248756999 -20.7249942581 -20.7249942581 Force two-norm initial, final = 0.0719116 3.68653e-09 Force max component initial, final = 0.0526036 1.88153e-09 Final line search alpha, max atom move = 1 1.88153e-09 Iterations, force evaluations = 892 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5213 | 1.5213 | 1.5213 | 0.0 | 83.84 Neigh | 0.033894 | 0.033894 | 0.033894 | 0.0 | 1.87 Comm | 0.053296 | 0.053296 | 0.053296 | 0.0 | 2.94 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.06 Other | | 0.2047 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54537 ave 54537 max 54537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54537 Ave neighs/atom = 470.147 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 : 1106001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106001 -20.717435 -20.717435 28.870113 -25.584261 27.776088 84.418511 -20.717435 0 1106100 -20.71784 -20.71784 -3.0071917 1.2374392 -7.5896226 -2.6693917 -20.71784 0 1106200 -20.717844 -20.717844 0.20338954 0.18248732 0.28335885 0.14432245 -20.717844 0 1106300 -20.717844 -20.717844 0.014205686 -0.07264019 0.01178626 0.10347099 -20.717844 0 1106400 -20.717844 -20.717844 0.007740179 -0.13881779 0.10836077 0.053677556 -20.717844 0 1106500 -20.717844 -20.717844 -1.1178468e-06 0.00011924979 0.00010165978 -0.00022426311 -20.717844 0 1106600 -20.717844 -20.717844 -3.6282668e-05 -2.9294295e-05 -3.5028141e-05 -4.4525567e-05 -20.717844 0 1106700 -20.717844 -20.717844 -2.1637328e-07 -2.6580169e-06 -1.733483e-06 3.7423801e-06 -20.717844 0 1106800 -20.717844 -20.717844 1.5619977e-07 -5.7375977e-07 -4.82857e-07 1.5252161e-06 -20.717844 0 1106855 -20.717844 -20.717844 4.1798413e-08 2.8972219e-08 3.8913001e-08 5.7510018e-08 -20.717844 0 Loop time of 2.15477 on 1 procs for 854 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7174347835 -20.7178442425 -20.7178442425 Force two-norm initial, final = 0.12173 1.15708e-10 Force max component initial, final = 0.107437 7.3187e-11 Final line search alpha, max atom move = 1 7.3187e-11 Iterations, force evaluations = 854 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7574 | 1.7574 | 1.7574 | 0.0 | 81.56 Neigh | 0.042759 | 0.042759 | 0.042759 | 0.0 | 1.98 Comm | 0.09352 | 0.09352 | 0.09352 | 0.0 | 4.34 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.05 Other | | 0.2598 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54326 ave 54326 max 54326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54326 Ave neighs/atom = 468.328 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 : 1106855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106855 -20.708296 -20.708296 36.590469 -24.464887 27.443791 106.7925 -20.708296 0 1106900 -20.708885 -20.708885 1.1476667 1.1655106 1.1249778 1.1525117 -20.708885 0 1107000 -20.708922 -20.708922 0.7399731 0.99519251 0.18963679 1.03509 -20.708922 0 1107100 -20.708924 -20.708924 -0.33663642 -1.7184976 0.57031851 0.13826979 -20.708924 0 1107200 -20.708925 -20.708925 -0.064482604 -0.065195555 -0.050816669 -0.077435589 -20.708925 0 1107300 -20.708925 -20.708925 1.4471741e-05 0.002468002 -0.001654622 -0.00076996475 -20.708925 0 1107301 -20.708925 -20.708925 -0.00025728462 -0.00049272698 -8.6123243e-05 -0.00019300364 -20.708925 0 Loop time of 1.03942 on 1 procs for 446 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7082958019 -20.708924824 -20.708924824 Force two-norm initial, final = 0.148974 1.42099e-06 Force max component initial, final = 0.135944 6.27523e-07 Final line search alpha, max atom move = 1 6.27523e-07 Iterations, force evaluations = 446 891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8317 | 0.8317 | 0.8317 | 0.0 | 80.02 Neigh | 0.021819 | 0.021819 | 0.021819 | 0.0 | 2.10 Comm | 0.025816 | 0.025816 | 0.025816 | 0.0 | 2.48 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.05 Other | | 0.1595 | | | 15.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54317 ave 54317 max 54317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54317 Ave neighs/atom = 468.25 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 : 1107301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107301 -20.699026 -20.699026 38.676955 -21.893349 25.116208 112.80801 -20.699026 0 1107400 -20.699702 -20.699702 -1.2385898 -1.5657083 -0.12791346 -2.0221477 -20.699702 0 1107500 -20.699704 -20.699704 -0.0066909458 0.25069533 -0.2163372 -0.054430966 -20.699704 0 1107600 -20.699704 -20.699704 -0.021517096 -0.021858043 0.014460206 -0.057153449 -20.699704 0 1107700 -20.699704 -20.699704 0.00056032706 -0.0006471787 0.0013536096 0.00097455026 -20.699704 0 1107793 -20.699704 -20.699704 -3.0695055e-05 -1.6974808e-05 -3.8028579e-05 -3.7081778e-05 -20.699704 0 Loop time of 1.45305 on 1 procs for 492 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.699026289 -20.6997042438 -20.6997042438 Force two-norm initial, final = 0.15519 7.72043e-08 Force max component initial, final = 0.143645 4.84357e-08 Final line search alpha, max atom move = 1 4.84357e-08 Iterations, force evaluations = 492 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2004 | 1.2004 | 1.2004 | 0.0 | 82.61 Neigh | 0.03173 | 0.03173 | 0.03173 | 0.0 | 2.18 Comm | 0.042516 | 0.042516 | 0.042516 | 0.0 | 2.93 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.019174 | 0.019174 | 0.019174 | 0.0 | 1.32 Other | | 0.1591 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54245 ave 54245 max 54245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54245 Ave neighs/atom = 467.629 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107793 -20.690544 -20.690544 36.316728 -18.410565 21.518104 105.84264 -20.690544 0 1107800 -20.690941 -20.690941 7.7593029 5.6053737 9.275358 8.397177 -20.690941 0 1107900 -20.691137 -20.691137 1.2656894 -0.39563465 -0.66270245 4.8554053 -20.691137 0 1108000 -20.691138 -20.691138 -0.033927086 -0.13421799 -0.0024831762 0.034919903 -20.691138 0 1108100 -20.691138 -20.691138 0.0088364454 0.068564017 -0.0041573544 -0.037897326 -20.691138 0 1108200 -20.691138 -20.691138 -0.00096672694 -0.00099720238 0.0039489944 -0.0058519729 -20.691138 0 1108295 -20.691138 -20.691138 -0.0026336815 -0.0076969071 -0.0019165031 0.0017123658 -20.691138 0 Loop time of 1.42006 on 1 procs for 502 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6905437216 -20.6911375562 -20.6911375562 Force two-norm initial, final = 0.144586 1.08785e-05 Force max component initial, final = 0.134819 9.80803e-06 Final line search alpha, max atom move = 1 9.80803e-06 Iterations, force evaluations = 502 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1393 | 1.1393 | 1.1393 | 0.0 | 80.23 Neigh | 0.091136 | 0.091136 | 0.091136 | 0.0 | 6.42 Comm | 0.033551 | 0.033551 | 0.033551 | 0.0 | 2.36 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.013067 | 0.013067 | 0.013067 | 0.0 | 0.92 Other | | 0.1428 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54231 ave 54231 max 54231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54231 Ave neighs/atom = 467.509 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108295 -20.683355 -20.683355 31.131622 -15.060568 17.45263 91.002806 -20.683355 0 1108300 -20.683619 -20.683619 -76.59125 -87.941808 -54.875962 -86.955981 -20.683619 0 1108400 -20.683791 -20.683791 -0.71644504 -1.294177 -1.1022233 0.24706513 -20.683791 0 1108500 -20.683793 -20.683793 -0.29894188 -0.04704906 -0.6465674 -0.20320918 -20.683793 0 1108600 -20.683793 -20.683793 -0.11893272 -0.13155507 0.071866209 -0.29710929 -20.683793 0 1108700 -20.683794 -20.683794 -0.24436212 -0.35670137 -0.013011267 -0.36337372 -20.683794 0 1108800 -20.683794 -20.683794 -0.020571876 -0.033872063 0.016026901 -0.043870465 -20.683794 0 1108900 -20.683794 -20.683794 -0.0016387585 -0.010238166 0.027890366 -0.022568475 -20.683794 0 1109000 -20.683794 -20.683794 -1.0328455e-05 -6.661402e-05 8.8976621e-06 2.6730992e-05 -20.683794 0 1109100 -20.683794 -20.683794 -0.0010503756 -0.0011291959 -0.0010262464 -0.00099568446 -20.683794 0 1109200 -20.683794 -20.683794 5.7840352e-07 8.6191585e-06 2.3995376e-05 -3.0879324e-05 -20.683794 0 1109300 -20.683794 -20.683794 1.728607e-07 1.9523953e-07 1.4724868e-07 1.7609388e-07 -20.683794 0 1109365 -20.683794 -20.683794 1.7406039e-07 -1.9163543e-07 3.868618e-07 3.2695482e-07 -20.683794 0 Loop time of 2.64954 on 1 procs for 1070 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6833551831 -20.683794119 -20.683794119 Force two-norm initial, final = 0.123903 6.94498e-10 Force max component initial, final = 0.115952 4.9304e-10 Final line search alpha, max atom move = 1 4.9304e-10 Iterations, force evaluations = 1070 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1423 | 2.1423 | 2.1423 | 0.0 | 80.86 Neigh | 0.05441 | 0.05441 | 0.05441 | 0.0 | 2.05 Comm | 0.089293 | 0.089293 | 0.089293 | 0.0 | 3.37 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.01 Modify | 0.0013275 | 0.0013275 | 0.0013275 | 0.0 | 0.05 Other | | 0.3619 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54250 ave 54250 max 54250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54250 Ave neighs/atom = 467.672 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109365 -20.677686 -20.677686 24.99765 -11.413911 13.589339 72.817524 -20.677686 0 1109400 -20.677954 -20.677954 -0.62198727 -6.9392196 0.24526462 4.8279932 -20.677954 0 1109500 -20.677966 -20.677966 -0.23645268 -0.015269155 -0.29379526 -0.40029362 -20.677966 0 1109600 -20.677967 -20.677967 -0.045872884 -0.071076139 -0.062079214 -0.0044632979 -20.677967 0 1109700 -20.677967 -20.677967 -0.013276585 -0.0099748828 -0.0045749 -0.025279973 -20.677967 0 1109800 -20.677967 -20.677967 9.5740395e-05 7.1276658e-05 0.00018904696 2.689757e-05 -20.677967 0 1109900 -20.677967 -20.677967 -2.6036277e-08 -1.6168572e-06 7.2508025e-07 8.1366817e-07 -20.677967 0 1110000 -20.677967 -20.677967 -1.542536e-08 1.7937618e-08 -8.7867027e-08 2.3653329e-08 -20.677967 0 1110038 -20.677967 -20.677967 -2.8218126e-09 -2.6178488e-09 -1.6507044e-09 -4.1968846e-09 -20.677967 0 Loop time of 2.27186 on 1 procs for 673 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6776858675 -20.6779665761 -20.6779665761 Force two-norm initial, final = 0.0988819 6.98264e-12 Force max component initial, final = 0.0928066 5.34888e-12 Final line search alpha, max atom move = 1 5.34888e-12 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8094 | 1.8094 | 1.8094 | 0.0 | 79.64 Neigh | 0.076728 | 0.076728 | 0.076728 | 0.0 | 3.38 Comm | 0.092037 | 0.092037 | 0.092037 | 0.0 | 4.05 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.04 Other | | 0.2927 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54219 ave 54219 max 54219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54219 Ave neighs/atom = 467.405 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 : 1110038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110038 -20.673652 -20.673652 17.176845 -8.7783514 9.2610733 51.047812 -20.673652 0 1110100 -20.673793 -20.673793 -0.6025664 -2.7550042 -0.5443858 1.4916908 -20.673793 0 1110200 -20.673796 -20.673796 -0.3264912 0.12994347 -0.4490705 -0.66034656 -20.673796 0 1110300 -20.673796 -20.673796 0.071784702 -0.024364269 -0.020173344 0.25989172 -20.673796 0 1110400 -20.673796 -20.673796 0.0030175914 0.031025054 -0.040597456 0.018625176 -20.673796 0 1110500 -20.673796 -20.673796 -0.0071818874 0.010057567 -0.020376531 -0.011226698 -20.673796 0 1110600 -20.673796 -20.673796 0.0035415703 0.0058233746 0.00070923606 0.0040921004 -20.673796 0 1110700 -20.673796 -20.673796 -6.3096132e-05 -4.6643856e-05 -9.8522016e-05 -4.4122524e-05 -20.673796 0 1110744 -20.673796 -20.673796 -3.1796148e-07 -1.7234539e-06 -4.8738672e-07 1.2569562e-06 -20.673796 0 Loop time of 1.57892 on 1 procs for 706 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6736519564 -20.673796181 -20.673796181 Force two-norm initial, final = 0.0694958 6.15112e-08 Force max component initial, final = 0.0650754 1.21983e-08 Final line search alpha, max atom move = 0.5 6.09913e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3228 | 1.3228 | 1.3228 | 0.0 | 83.78 Neigh | 0.030896 | 0.030896 | 0.030896 | 0.0 | 1.96 Comm | 0.05334 | 0.05334 | 0.05334 | 0.0 | 3.38 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.05 Other | | 0.171 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54227 ave 54227 max 54227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54227 Ave neighs/atom = 467.474 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 : 1110744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110744 -20.671299 -20.671299 10.002544 -5.0544939 5.376934 29.685191 -20.671299 0 1110800 -20.671349 -20.671349 -0.38093839 0.36910262 0.34646967 -1.8583875 -20.671349 0 1110900 -20.67135 -20.67135 -0.041746833 0.11765242 -0.082897836 -0.15999508 -20.67135 0 1111000 -20.67135 -20.67135 -0.03051878 0.038708215 -0.050764717 -0.079499836 -20.67135 0 1111100 -20.67135 -20.67135 -0.0080520352 0.072740884 0.0048023975 -0.10169939 -20.67135 0 1111200 -20.67135 -20.67135 0.0066054498 -0.0021254231 0.0013493775 0.020592395 -20.67135 0 1111300 -20.67135 -20.67135 -0.0066487068 -0.0049855575 -0.00067541405 -0.014285149 -20.67135 0 1111400 -20.67135 -20.67135 -0.00061438284 -0.0025478793 -0.0012011409 0.0019058717 -20.67135 0 1111500 -20.67135 -20.67135 0.0027585207 0.0036960699 0.0038567922 0.00072269994 -20.67135 0 1111600 -20.67135 -20.67135 0.0011204906 0.00084631538 0.0017070058 0.00080815059 -20.67135 0 1111610 -20.67135 -20.67135 0.00083434259 0.001563344 0.0013528741 -0.0004131904 -20.67135 0 Loop time of 2.08949 on 1 procs for 866 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6712989321 -20.6713499575 -20.6713499575 Force two-norm initial, final = 0.0404524 3.12932e-06 Force max component initial, final = 0.0378486 1.99348e-06 Final line search alpha, max atom move = 1 1.99348e-06 Iterations, force evaluations = 866 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7343 | 1.7343 | 1.7343 | 0.0 | 83.00 Neigh | 0.010713 | 0.010713 | 0.010713 | 0.0 | 0.51 Comm | 0.10735 | 0.10735 | 0.10735 | 0.0 | 5.14 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.05 Other | | 0.2359 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54227 ave 54227 max 54227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54227 Ave neighs/atom = 467.474 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 : 1111610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111610 -20.670637 -20.670637 2.860491 -1.5293866 1.4825157 8.6283439 -20.670637 0 1111700 -20.670643 -20.670643 0.033796489 0.10626327 -0.17807432 0.17320053 -20.670643 0 1111800 -20.670643 -20.670643 0.013795969 -0.055485825 0.10857922 -0.011705489 -20.670643 0 1111900 -20.670643 -20.670643 0.01101838 0.0068327132 0.016027485 0.010194941 -20.670643 0 1111955 -20.670643 -20.670643 -0.0018089582 -0.00091054275 -0.0022860086 -0.0022303234 -20.670643 0 Loop time of 0.790034 on 1 procs for 345 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.670636508 -20.6706428099 -20.6706428099 Force two-norm initial, final = 0.0119292 4.58165e-06 Force max component initial, final = 0.0110022 2.915e-06 Final line search alpha, max atom move = 1 2.915e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68163 | 0.68163 | 0.68163 | 0.0 | 86.28 Neigh | 0.018977 | 0.018977 | 0.018977 | 0.0 | 2.40 Comm | 0.018653 | 0.018653 | 0.018653 | 0.0 | 2.36 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.06 Other | | 0.07026 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54251 ave 54251 max 54251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54251 Ave neighs/atom = 467.681 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 : 1111955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111955 -20.671662 -20.671662 -4.0683394 2.0992219 -2.1070119 -12.197228 -20.671662 0 1112000 -20.671671 -20.671671 -0.95824785 -0.33389133 -0.75522522 -1.785627 -20.671671 0 1112100 -20.671672 -20.671672 0.11366683 0.63784873 0.064382725 -0.36123097 -20.671672 0 1112200 -20.671672 -20.671672 0.10894705 0.12682339 0.11794496 0.082072793 -20.671672 0 1112300 -20.671672 -20.671672 0.098556633 0.0027200034 0.10750264 0.18544725 -20.671672 0 1112400 -20.671672 -20.671672 0.00048841971 -0.026546066 0.034891223 -0.006879897 -20.671672 0 1112500 -20.671672 -20.671672 -0.0064764314 -0.015416392 0.001718378 -0.0057312799 -20.671672 0 1112600 -20.671672 -20.671672 -0.00029710943 -0.00072923562 0.00023759364 -0.00039968631 -20.671672 0 1112661 -20.671672 -20.671672 -6.4692978e-08 -2.5109414e-06 -1.0539966e-07 2.4222621e-06 -20.671672 0 Loop time of 1.20902 on 1 procs for 706 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6716620677 -20.6716722341 -20.6716722341 Force two-norm initial, final = 0.0166727 9.62411e-08 Force max component initial, final = 0.0155533 2.76982e-08 Final line search alpha, max atom move = 0.5 1.38491e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0433 | 1.0433 | 1.0433 | 0.0 | 86.29 Neigh | 0.0018322 | 0.0018322 | 0.0018322 | 0.0 | 0.15 Comm | 0.051603 | 0.051603 | 0.051603 | 0.0 | 4.27 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.06 Other | | 0.1114 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54260 ave 54260 max 54260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54260 Ave neighs/atom = 467.759 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 : 1112661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112661 -20.674378 -20.674378 -10.509645 5.6902508 -5.4373966 -31.78179 -20.674378 0 1112700 -20.674435 -20.674435 -0.15059472 -0.076970628 0.10279349 -0.47760703 -20.674435 0 1112800 -20.674438 -20.674438 0.1620785 0.29814176 0.067415383 0.12067834 -20.674438 0 1112900 -20.674438 -20.674438 0.0050804466 0.0054903342 0.0056979917 0.0040530139 -20.674438 0 1113000 -20.674438 -20.674438 5.8338564e-05 0.00011185177 5.6835865e-05 6.3280542e-06 -20.674438 0 1113036 -20.674438 -20.674438 -9.7298265e-08 -1.008852e-06 -2.0700276e-07 9.2395998e-07 -20.674438 0 Loop time of 0.550391 on 1 procs for 375 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6743776883 -20.6744384916 -20.6744384916 Force two-norm initial, final = 0.0432744 9.34774e-09 Force max component initial, final = 0.0405251 2.05e-09 Final line search alpha, max atom move = 0.5 1.025e-09 Iterations, force evaluations = 375 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46132 | 0.46132 | 0.46132 | 0.0 | 83.82 Neigh | 0.011621 | 0.011621 | 0.011621 | 0.0 | 2.11 Comm | 0.019615 | 0.019615 | 0.019615 | 0.0 | 3.56 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.08 Other | | 0.05734 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54232 ave 54232 max 54232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54232 Ave neighs/atom = 467.517 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 : 1113036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113036 -20.678762 -20.678762 -17.40178 8.5449863 -9.0551501 -51.695178 -20.678762 0 1113100 -20.678917 -20.678917 -0.096407977 -0.077065915 -0.060376495 -0.15178152 -20.678917 0 1113200 -20.678919 -20.678919 0.24217995 0.66916392 -0.067288995 0.12466492 -20.678919 0 1113300 -20.678919 -20.678919 -0.023838376 -0.023512659 -0.031004042 -0.016998426 -20.678919 0 1113400 -20.678919 -20.678919 0.01052269 0.0095114146 0.013377604 0.0086790508 -20.678919 0 1113500 -20.678919 -20.678919 -5.3804153e-05 -0.00017320928 4.482803e-05 -3.3031206e-05 -20.678919 0 1113600 -20.678919 -20.678919 -0.00010063232 -8.2825517e-05 0.00037412901 -0.00059320044 -20.678919 0 1113700 -20.678919 -20.678919 9.444349e-06 1.5293791e-05 1.7345728e-06 1.1304684e-05 -20.678919 0 1113742 -20.678919 -20.678919 -1.9322474e-08 7.5787088e-07 4.7851751e-07 -1.2943558e-06 -20.678919 0 Loop time of 1.0919 on 1 procs for 706 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6787623323 -20.6789191729 -20.6789191729 Force two-norm initial, final = 0.0701597 9.80979e-09 Force max component initial, final = 0.0659099 2.7102e-09 Final line search alpha, max atom move = 0.5 1.3551e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93347 | 0.93347 | 0.93347 | 0.0 | 85.49 Neigh | 0.0095141 | 0.0095141 | 0.0095141 | 0.0 | 0.87 Comm | 0.038358 | 0.038358 | 0.038358 | 0.0 | 3.51 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.07 Other | | 0.1096 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54243 ave 54243 max 54243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54243 Ave neighs/atom = 467.612 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 : 1113742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113742 -20.684753 -20.684753 -23.306954 11.138359 -12.269666 -68.789555 -20.684753 0 1113800 -20.685033 -20.685033 4.0564773 3.135294 10.434665 -1.4005272 -20.685033 0 1113900 -20.685038 -20.685038 -0.0090946076 0.08853057 0.084535344 -0.20034974 -20.685038 0 1114000 -20.685038 -20.685038 0.10055963 0.066997596 0.14135261 0.093328683 -20.685038 0 1114100 -20.685039 -20.685039 0.0043712086 0.0096474702 0.0004819776 0.0029841781 -20.685039 0 1114200 -20.685039 -20.685039 0.00075512005 -0.0019330509 -0.0004178349 0.0046162459 -20.685039 0 1114300 -20.685039 -20.685039 0.0053593951 0.012202217 0.0059576869 -0.0020817184 -20.685039 0 1114400 -20.685039 -20.685039 -0.0011153237 0.00055419306 0.0018008265 -0.0057009908 -20.685039 0 1114500 -20.685039 -20.685039 -0.00019494379 0.00077535159 0.00032718751 -0.0016873705 -20.685039 0 1114600 -20.685039 -20.685039 0.00086688578 0.00011458952 0.0012967404 0.0011893274 -20.685039 0 1114700 -20.685039 -20.685039 -0.0025116199 -0.0038760681 -0.0024888883 -0.0011699032 -20.685039 0 1114800 -20.685039 -20.685039 0.00035923309 0.00058540839 0.00016837771 0.00032391317 -20.685039 0 1114863 -20.685039 -20.685039 -1.1943694e-06 -1.1094163e-05 8.0725479e-06 -5.6149354e-07 -20.685039 0 Loop time of 2.85683 on 1 procs for 1121 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6847527227 -20.6850385063 -20.6850385063 Force two-norm initial, final = 0.0934043 1.80166e-08 Force max component initial, final = 0.0876898 1.41384e-08 Final line search alpha, max atom move = 1 1.41384e-08 Iterations, force evaluations = 1121 2239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3932 | 2.3932 | 2.3932 | 0.0 | 83.77 Neigh | 0.019065 | 0.019065 | 0.019065 | 0.0 | 0.67 Comm | 0.14014 | 0.14014 | 0.14014 | 0.0 | 4.91 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.01 Modify | 0.0013056 | 0.0013056 | 0.0013056 | 0.0 | 0.05 Other | | 0.3028 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54254 ave 54254 max 54254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54254 Ave neighs/atom = 467.707 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114863 -20.692202 -20.692202 -28.692956 13.813207 -16.109594 -83.782483 -20.692202 0 1114900 -20.692599 -20.692599 8.0254212 15.003896 5.9373847 3.1349827 -20.692599 0 1115000 -20.692631 -20.692631 0.57510497 1.2292502 -0.50712665 1.0031914 -20.692631 0 1115100 -20.692633 -20.692633 0.024754504 0.63334366 -0.54573011 -0.013350037 -20.692633 0 1115200 -20.692634 -20.692634 -0.037451328 -0.20490945 0.038226439 0.054329027 -20.692634 0 1115300 -20.692634 -20.692634 0.0023602617 0.019483054 -0.0049195067 -0.0074827619 -20.692634 0 1115376 -20.692634 -20.692634 0.00029810904 0.00055362891 -0.0021152107 0.0024559089 -20.692634 0 Loop time of 1.55419 on 1 procs for 513 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6922020404 -20.6926338387 -20.6926338387 Force two-norm initial, final = 0.114076 4.20376e-06 Force max component initial, final = 0.106778 3.13005e-06 Final line search alpha, max atom move = 1 3.13005e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2012 | 1.2012 | 1.2012 | 0.0 | 77.29 Neigh | 0.097505 | 0.097505 | 0.097505 | 0.0 | 6.27 Comm | 0.073408 | 0.073408 | 0.073408 | 0.0 | 4.72 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.04 Other | | 0.1813 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54275 ave 54275 max 54275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54275 Ave neighs/atom = 467.888 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 : 1115376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115376 -20.700822 -20.700822 -32.763216 16.727491 -19.533322 -95.483818 -20.700822 0 1115400 -20.701334 -20.701334 0.78205138 3.3667267 -4.922336 3.9017634 -20.701334 0 1115500 -20.701384 -20.701384 0.53119874 0.15206416 0.37464337 1.0668887 -20.701384 0 1115600 -20.701385 -20.701385 0.05454457 -0.013604167 0.20600864 -0.028770768 -20.701385 0 1115700 -20.701385 -20.701385 -0.017743459 -0.064530776 -0.064525085 0.075825484 -20.701385 0 1115800 -20.701385 -20.701385 -0.0081118671 0.014978523 -9.6226754e-05 -0.039217897 -20.701385 0 1115900 -20.701385 -20.701385 -0.00019947459 -4.3485052e-05 -0.00019513423 -0.0003598045 -20.701385 0 1115978 -20.701385 -20.701385 4.3482661e-05 0.00025382273 -4.6738801e-05 -7.6635951e-05 -20.701385 0 Loop time of 1.04738 on 1 procs for 602 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 = -20.7008221604 -20.7013850006 -20.7013850006 Force two-norm initial, final = 0.130433 3.45853e-07 Force max component initial, final = 0.121656 3.23262e-07 Final line search alpha, max atom move = 1 3.23262e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86718 | 0.86718 | 0.86718 | 0.0 | 82.79 Neigh | 0.024183 | 0.024183 | 0.024183 | 0.0 | 2.31 Comm | 0.048727 | 0.048727 | 0.048727 | 0.0 | 4.65 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.07 Other | | 0.1064 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54293 ave 54293 max 54293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54293 Ave neighs/atom = 468.043 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 : 1115978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115978 -20.710039 -20.710039 -34.312627 19.388238 -22.445737 -99.880382 -20.710039 0 1116000 -20.71059 -20.71059 1.1011846 -0.50290631 1.7158252 2.090635 -20.71059 0 1116100 -20.710662 -20.710662 -0.51914714 -0.1204858 1.2291225 -2.6660781 -20.710662 0 1116200 -20.710665 -20.710665 0.21440805 0.32935736 0.13301524 0.18085156 -20.710665 0 1116300 -20.710665 -20.710665 -0.016132402 0.07904364 0.024549707 -0.15199055 -20.710665 0 1116400 -20.710665 -20.710665 -0.0029340817 0.0042000424 0.0026491575 -0.015651445 -20.710665 0 1116500 -20.710665 -20.710665 0.00019147654 0.00062057154 -0.0013278944 0.0012817525 -20.710665 0 1116600 -20.710665 -20.710665 -0.0007825748 0.0015719597 -0.0018447587 -0.0020749254 -20.710665 0 1116684 -20.710665 -20.710665 -6.4878169e-07 -7.5232857e-05 -2.9525655e-05 0.00010281217 -20.710665 0 Loop time of 1.36849 on 1 procs for 706 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7100387482 -20.7106654361 -20.7106654361 Force two-norm initial, final = 0.13738 5.04133e-07 Force max component initial, final = 0.127218 1.3096e-07 Final line search alpha, max atom move = 0.5 6.54799e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1272 | 1.1272 | 1.1272 | 0.0 | 82.37 Neigh | 0.061146 | 0.061146 | 0.061146 | 0.0 | 4.47 Comm | 0.041933 | 0.041933 | 0.041933 | 0.0 | 3.06 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.06 Other | | 0.1372 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54293 ave 54293 max 54293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54293 Ave neighs/atom = 468.043 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 : 1116684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116684 -20.718878 -20.718878 -31.894571 21.728502 -24.231409 -93.180807 -20.718878 0 1116700 -20.71936 -20.71936 -6.9502666 4.5850448 -21.294349 -4.1414956 -20.71936 0 1116800 -20.719432 -20.719432 0.51294559 1.8059689 0.21268592 -0.47981805 -20.719432 0 1116900 -20.719432 -20.719432 -0.13736849 -0.063968459 0.081207085 -0.4293441 -20.719432 0 1117000 -20.719433 -20.719433 0.015449632 -0.20313822 0.20427932 0.045207798 -20.719433 0 1117100 -20.719433 -20.719433 0.0026697947 -4.3392811e-05 0.0012294454 0.0068233316 -20.719433 0 1117200 -20.719433 -20.719433 -0.0024154046 -0.0031828049 -0.0068744796 0.0028110705 -20.719433 0 1117300 -20.719433 -20.719433 9.7970024e-05 0.00067274355 -0.0014673387 0.0010885053 -20.719433 0 1117400 -20.719433 -20.719433 1.2518404e-05 -0.00035798301 0.00071288942 -0.00031735119 -20.719433 0 1117428 -20.719433 -20.719433 -0.00013331459 6.2594884e-05 -0.00034511414 -0.00011742451 -20.719433 0 Loop time of 1.29554 on 1 procs for 744 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7188775586 -20.7194326016 -20.7194326016 Force two-norm initial, final = 0.130088 7.41147e-07 Force max component initial, final = 0.118646 4.39349e-07 Final line search alpha, max atom move = 0.5 2.19675e-07 Iterations, force evaluations = 744 1487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0624 | 1.0624 | 1.0624 | 0.0 | 82.00 Neigh | 0.036771 | 0.036771 | 0.036771 | 0.0 | 2.84 Comm | 0.045073 | 0.045073 | 0.045073 | 0.0 | 3.48 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.06 Other | | 0.1503 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54377 ave 54377 max 54377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54377 Ave neighs/atom = 468.767 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 : 1117428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117428 -20.725804 -20.725804 -24.707276 22.938597 -24.931035 -72.12939 -20.725804 0 1117500 -20.726135 -20.726135 0.56285886 0.51013366 -0.36491522 1.5433582 -20.726135 0 1117600 -20.726142 -20.726142 0.037279001 0.24397575 -0.26538308 0.13324433 -20.726142 0 1117700 -20.726142 -20.726142 -0.077410965 -0.090992865 -0.073893 -0.067347031 -20.726142 0 1117800 -20.726142 -20.726142 -0.0012682778 -0.0021909223 0.0031719428 -0.0047858539 -20.726142 0 1117900 -20.726142 -20.726142 -0.001633667 0.0012122333 -0.0011954459 -0.0049177883 -20.726142 0 1118000 -20.726142 -20.726142 -0.00081856067 0.00061059589 -0.0021495053 -0.00091677265 -20.726142 0 1118100 -20.726142 -20.726142 -0.00041866187 -0.00043266575 -0.0010246808 0.00020136097 -20.726142 0 1118200 -20.726142 -20.726142 -0.00040035185 -0.0004054075 -0.00054983757 -0.00024581049 -20.726142 0 1118300 -20.726142 -20.726142 -7.3144035e-06 -6.2258846e-06 -5.4363285e-06 -1.0280997e-05 -20.726142 0 1118323 -20.726142 -20.726142 3.4923359e-07 1.1904246e-06 5.5619588e-07 -6.9891968e-07 -20.726142 0 Loop time of 2.64784 on 1 procs for 895 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7258036897 -20.7261420482 -20.7261420482 Force two-norm initial, final = 0.104792 2.55527e-09 Force max component initial, final = 0.0918149 1.51469e-09 Final line search alpha, max atom move = 1 1.51469e-09 Iterations, force evaluations = 895 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2309 | 2.2309 | 2.2309 | 0.0 | 84.25 Neigh | 0.021219 | 0.021219 | 0.021219 | 0.0 | 0.80 Comm | 0.081109 | 0.081109 | 0.081109 | 0.0 | 3.06 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.04 Other | | 0.3133 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54437 ave 54437 max 54437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54437 Ave neighs/atom = 469.284 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 : 1118323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118323 -20.728935 -20.728935 -10.390594 23.921507 -23.17614 -31.917148 -20.728935 0 1118400 -20.729014 -20.729014 0.16548532 0.14817565 0.21552566 0.13275464 -20.729014 0 1118500 -20.729015 -20.729015 0.14284348 0.17416417 0.13728676 0.11707951 -20.729015 0 1118600 -20.729015 -20.729015 0.27681561 -0.024185813 0.58356748 0.27106515 -20.729015 0 1118700 -20.729016 -20.729016 -0.037222391 -0.19590861 0.079757878 0.0044835598 -20.729016 0 1118800 -20.729016 -20.729016 -0.0054465968 -0.0063987512 -0.0034467464 -0.0064942928 -20.729016 0 1118900 -20.729016 -20.729016 0.00033792502 0.00028986276 0.00037413326 0.00034977903 -20.729016 0 1119000 -20.729016 -20.729016 7.6729397e-05 8.8598824e-05 7.6247187e-05 6.5342181e-05 -20.729016 0 1119100 -20.729016 -20.729016 4.6594989e-07 -3.9844865e-06 -3.1806388e-06 8.562975e-06 -20.729016 0 1119200 -20.729016 -20.729016 2.4843276e-07 -4.2928219e-09 4.8480832e-07 2.6478278e-07 -20.729016 0 1119250 -20.729016 -20.729016 -4.8248193e-08 -2.5286715e-07 1.8030591e-07 -7.2183335e-08 -20.729016 0 Loop time of 2.57198 on 1 procs for 927 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7289350961 -20.7290159074 -20.7290159074 Force two-norm initial, final = 0.0600749 4.16962e-10 Force max component initial, final = 0.0406191 3.21725e-10 Final line search alpha, max atom move = 1 3.21725e-10 Iterations, force evaluations = 927 1851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2253 | 2.2253 | 2.2253 | 0.0 | 86.52 Neigh | 0.0087969 | 0.0087969 | 0.0087969 | 0.0 | 0.34 Comm | 0.083742 | 0.083742 | 0.083742 | 0.0 | 3.26 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.04 Other | | 0.2528 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54473 ave 54473 max 54473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54473 Ave neighs/atom = 469.595 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 : 1119250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119250 -20.726651 -20.726651 9.4911682 22.707486 -18.983352 24.749371 -20.726651 0 1119300 -20.726705 -20.726705 0.29370534 3.3709692 -0.95771544 -1.5321377 -20.726705 0 1119400 -20.726707 -20.726707 -0.059589536 -0.74525759 -0.097032718 0.6635217 -20.726707 0 1119500 -20.726707 -20.726707 0.0053761631 -0.0060979272 0.0022183574 0.020008059 -20.726707 0 1119600 -20.726707 -20.726707 0.0010438449 0.0016580453 0.00062160302 0.00085188628 -20.726707 0 1119612 -20.726707 -20.726707 -4.4948418e-07 -1.2706126e-05 -5.3615484e-05 6.4973157e-05 -20.726707 0 Loop time of 0.719227 on 1 procs for 362 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7266505928 -20.7267074658 -20.7267074658 Force two-norm initial, final = 0.0503457 2.39688e-07 Force max component initial, final = 0.0314943 8.26792e-08 Final line search alpha, max atom move = 0.5 4.13396e-08 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60236 | 0.60236 | 0.60236 | 0.0 | 83.75 Neigh | 0.0052512 | 0.0052512 | 0.0052512 | 0.0 | 0.73 Comm | 0.046911 | 0.046911 | 0.046911 | 0.0 | 6.52 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.06 Other | | 0.06419 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54488 ave 54488 max 54488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54488 Ave neighs/atom = 469.724 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 : 1119612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119612 -20.71866 -20.71866 31.168472 18.928091 -13.210485 87.78781 -20.71866 0 1119700 -20.719107 -20.719107 0.62480454 0.37985398 1.685163 -0.19060338 -20.719107 0 1119800 -20.719107 -20.719107 0.0064539279 -0.026096559 -0.038999919 0.084458262 -20.719107 0 1119900 -20.719107 -20.719107 0.011193553 0.018986022 0.020710254 -0.0061156172 -20.719107 0 1120000 -20.719107 -20.719107 0.0070671159 -0.012728178 -0.014811828 0.048741353 -20.719107 0 1120100 -20.719107 -20.719107 -0.003320173 -0.0049031303 -0.0044171594 -0.00064022936 -20.719107 0 1120200 -20.719107 -20.719107 -0.0017339435 -0.00065100675 0.00031474707 -0.0048655707 -20.719107 0 1120300 -20.719107 -20.719107 0.0010190477 0.0019650558 0.0024074587 -0.0013153712 -20.719107 0 1120318 -20.719107 -20.719107 -1.4135801e-06 7.2172655e-05 3.4037035e-05 -0.00011045043 -20.719107 0 Loop time of 1.22672 on 1 procs for 706 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7186595994 -20.7191074158 -20.7191074158 Force two-norm initial, final = 0.120076 4.43683e-07 Force max component initial, final = 0.111721 1.40554e-07 Final line search alpha, max atom move = 0.5 7.02769e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0379 | 1.0379 | 1.0379 | 0.0 | 84.61 Neigh | 0.024124 | 0.024124 | 0.024124 | 0.0 | 1.97 Comm | 0.054233 | 0.054233 | 0.054233 | 0.0 | 4.42 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.06 Other | | 0.1095 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54484 ave 54484 max 54484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54484 Ave neighs/atom = 469.69 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 : 1120318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120318 -20.706358 -20.706358 49.639715 13.182117 -7.0066116 142.74364 -20.706358 0 1120400 -20.707431 -20.707431 -1.0310464 -1.4437869 -1.3052148 -0.34413742 -20.707431 0 1120500 -20.70744 -20.70744 0.094757364 0.19262338 0.02720029 0.064448425 -20.70744 0 1120600 -20.70744 -20.70744 -0.051815229 -0.033167492 0.073842835 -0.19612103 -20.70744 0 1120700 -20.70744 -20.70744 0.0009243377 0.003937 0.0043265355 -0.0054905223 -20.70744 0 1120800 -20.70744 -20.70744 -0.0014744675 -0.002320152 0.00051998222 -0.0026232328 -20.70744 0 1120900 -20.70744 -20.70744 -0.0052895577 -0.0081138523 -0.002793832 -0.0049609889 -20.70744 0 1121000 -20.70744 -20.70744 -0.00031758501 -0.00055525397 -0.00032456724 -7.2933826e-05 -20.70744 0 1121024 -20.70744 -20.70744 2.9368199e-07 1.3152186e-06 -2.4477052e-08 -4.0969561e-07 -20.70744 0 Loop time of 1.6303 on 1 procs for 706 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.706357876 -20.7074400866 -20.7074400866 Force two-norm initial, final = 0.189917 2.02933e-07 Force max component initial, final = 0.181704 5.08532e-08 Final line search alpha, max atom move = 0.5 2.54266e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4095 | 1.4095 | 1.4095 | 0.0 | 86.46 Neigh | 0.045771 | 0.045771 | 0.045771 | 0.0 | 2.81 Comm | 0.052835 | 0.052835 | 0.052835 | 0.0 | 3.24 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.04 Other | | 0.1213 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54465 ave 54465 max 54465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54465 Ave neighs/atom = 469.526 Neighbor list builds = 41 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 : 1121024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121024 -20.69197 -20.69197 60.351636 6.0041333 -1.715558 176.76633 -20.69197 0 1121100 -20.693536 -20.693536 -3.2835658 1.1877467 -0.74857056 -10.289874 -20.693536 0 1121200 -20.693558 -20.693558 -0.011458102 0.0064826921 -0.050659229 0.0098022297 -20.693558 0 1121300 -20.693558 -20.693558 0.027237053 0.014692349 0.021023284 0.045995526 -20.693558 0 1121379 -20.693558 -20.693558 -4.4970302e-07 1.7727194e-05 -3.975839e-06 -1.5100464e-05 -20.693558 0 Loop time of 0.731228 on 1 procs for 355 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6919700722 -20.6935579969 -20.6935579969 Force two-norm initial, final = 0.234033 3.12429e-07 Force max component initial, final = 0.225102 6.50093e-08 Final line search alpha, max atom move = 0.5 3.25046e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61728 | 0.61728 | 0.61728 | 0.0 | 84.42 Neigh | 0.034895 | 0.034895 | 0.034895 | 0.0 | 4.77 Comm | 0.021663 | 0.021663 | 0.021663 | 0.0 | 2.96 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.05 Other | | 0.05693 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54461 ave 54461 max 54461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54461 Ave neighs/atom = 469.491 Neighbor list builds = 33 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121379 -20.677353 -20.677353 63.562464 -0.52744787 1.3182254 189.89661 -20.677353 0 1121400 -20.67897 -20.67897 -2.9664758 -6.685701 -4.813549 2.5998225 -20.67897 0 1121500 -20.679123 -20.679123 0.28426894 0.69535579 1.0258952 -0.86844414 -20.679123 0 1121600 -20.679129 -20.679129 0.0573491 0.64808633 -0.052646918 -0.42339211 -20.679129 0 1121700 -20.679129 -20.679129 0.077898595 0.075183007 0.052100892 0.10641188 -20.679129 0 1121800 -20.679129 -20.679129 -0.0012038175 -0.0056393856 0.0095083722 -0.0074804392 -20.679129 0 1121900 -20.679129 -20.679129 -0.0095477926 -0.017920733 -0.0025127059 -0.008209939 -20.679129 0 1122000 -20.679129 -20.679129 -0.0004697735 -0.0014028731 -0.0012730247 0.0012665773 -20.679129 0 1122085 -20.679129 -20.679129 5.8742938e-09 -9.6072031e-08 -3.6606772e-07 4.7976263e-07 -20.679129 0 Loop time of 2.23829 on 1 procs for 706 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6773530586 -20.6791293408 -20.6791293408 Force two-norm initial, final = 0.251153 1.49947e-08 Force max component initial, final = 0.24194 3.78807e-09 Final line search alpha, max atom move = 0.5 1.89404e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8778 | 1.8778 | 1.8778 | 0.0 | 83.90 Neigh | 0.067012 | 0.067012 | 0.067012 | 0.0 | 2.99 Comm | 0.070756 | 0.070756 | 0.070756 | 0.0 | 3.16 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.04 Other | | 0.2216 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54453 ave 54453 max 54453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54453 Ave neighs/atom = 469.422 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 : 1122085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122085 -20.663617 -20.663617 61.807929 -4.8796949 3.1739488 187.12953 -20.663617 0 1122100 -20.66506 -20.66506 -84.751996 -84.741865 -115.86535 -53.64877 -20.66506 0 1122200 -20.665307 -20.665307 -0.42840487 -0.54101639 -0.22897134 -0.51522689 -20.665307 0 1122300 -20.665308 -20.665308 -0.13653444 -0.014132403 -0.24966948 -0.14580145 -20.665308 0 1122400 -20.665309 -20.665309 -0.25958347 -0.3580752 -0.082499868 -0.33817535 -20.665309 0 1122500 -20.665309 -20.665309 -0.013394581 0.14241686 0.0078611042 -0.19046171 -20.665309 0 1122600 -20.665309 -20.665309 -0.0025742805 -0.0073991573 -0.00037710664 5.3422421e-05 -20.665309 0 1122689 -20.665309 -20.665309 0.0016644253 -0.0011296438 0.0089190216 -0.0027961018 -20.665309 0 Loop time of 1.45561 on 1 procs for 604 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6636169311 -20.6653091365 -20.6653091365 Force two-norm initial, final = 0.247446 1.26864e-05 Force max component initial, final = 0.238542 1.13749e-05 Final line search alpha, max atom move = 1 1.13749e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2323 | 1.2323 | 1.2323 | 0.0 | 84.66 Neigh | 0.04169 | 0.04169 | 0.04169 | 0.0 | 2.86 Comm | 0.047672 | 0.047672 | 0.047672 | 0.0 | 3.28 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.05 Other | | 0.133 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54415 ave 54415 max 54415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54415 Ave neighs/atom = 469.095 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 : 1122689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122689 -20.651316 -20.651316 56.715037 -7.478792 3.9870802 173.63682 -20.651316 0 1122700 -20.652482 -20.652482 -7.4279894 -7.0799144 -5.9131207 -9.2909332 -20.652482 0 1122800 -20.652752 -20.652752 -0.58661174 -2.8591657 0.24887122 0.85045921 -20.652752 0 1122900 -20.652758 -20.652758 1.0531071 0.91541439 2.1344263 0.10948068 -20.652758 0 1123000 -20.652759 -20.652759 0.36247131 0.47512922 0.13252463 0.47976008 -20.652759 0 1123100 -20.652759 -20.652759 -0.25212597 -0.25709478 -0.34296883 -0.15631431 -20.652759 0 1123200 -20.652759 -20.652759 0.011144411 0.02305793 -0.00044043395 0.010815738 -20.652759 0 1123241 -20.652759 -20.652759 -0.0019561826 -0.0044829698 0.0032666987 -0.0046522767 -20.652759 0 Loop time of 1.3847 on 1 procs for 552 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6513163261 -20.6527588965 -20.6527588965 Force two-norm initial, final = 0.229634 1.10528e-05 Force max component initial, final = 0.221462 5.93348e-06 Final line search alpha, max atom move = 1 5.93348e-06 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1432 | 1.1432 | 1.1432 | 0.0 | 82.56 Neigh | 0.045439 | 0.045439 | 0.045439 | 0.0 | 3.28 Comm | 0.038772 | 0.038772 | 0.038772 | 0.0 | 2.80 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.05 Other | | 0.1564 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54354 ave 54354 max 54354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54354 Ave neighs/atom = 468.569 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 : 1123241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123241 -20.656851 -20.656851 -16.935968 -3.386025 4.7552079 -52.177088 -20.656851 0 1123300 -20.657001 -20.657001 1.3103249 1.6824236 0.37627882 1.8722723 -20.657001 0 1123400 -20.657004 -20.657004 -0.23746356 -0.094006635 -0.81320236 0.19481832 -20.657004 0 1123500 -20.657004 -20.657004 0.093794514 -0.089318897 -0.067491508 0.43819395 -20.657004 0 1123600 -20.657004 -20.657004 -0.18719346 -0.057332088 -0.27816902 -0.22607929 -20.657004 0 1123700 -20.657004 -20.657004 -0.0042798709 -0.0036386362 -0.0053518999 -0.0038490766 -20.657004 0 1123800 -20.657004 -20.657004 -1.6530336e-05 -2.4791462e-05 -9.184312e-05 6.7043575e-05 -20.657004 0 1123900 -20.657004 -20.657004 -3.5035817e-08 5.5534102e-07 -1.0537957e-06 3.9334725e-07 -20.657004 0 1123956 -20.657004 -20.657004 -6.0497679e-09 -4.1958472e-09 -1.6508654e-08 2.5551975e-09 -20.657004 0 Loop time of 1.59723 on 1 procs for 715 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6568507136 -20.6570039493 -20.6570039493 Force two-norm initial, final = 0.0692793 4.01282e-11 Force max component initial, final = 0.0665822 2.10623e-11 Final line search alpha, max atom move = 1 2.10623e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2598 | 1.2598 | 1.2598 | 0.0 | 78.88 Neigh | 0.046849 | 0.046849 | 0.046849 | 0.0 | 2.93 Comm | 0.070361 | 0.070361 | 0.070361 | 0.0 | 4.41 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.06 Other | | 0.2191 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54354 ave 54354 max 54354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54354 Ave neighs/atom = 468.569 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 : 1123956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123956 -20.644909 -20.644909 49.450616 -9.8159936 5.2321614 152.93568 -20.644909 0 1124000 -20.64598 -20.64598 4.258696 6.6796685 12.392891 -6.2964715 -20.64598 0 1124100 -20.64603 -20.64603 -0.62179534 0.5680614 -1.9531004 -0.48034706 -20.64603 0 1124200 -20.646032 -20.646032 -0.64447082 -0.56384466 -1.6950862 0.32551836 -20.646032 0 1124300 -20.646033 -20.646033 -0.32990975 -0.50440148 -0.92075132 0.43542354 -20.646033 0 1124400 -20.646033 -20.646033 -0.0063016989 -0.0039297002 -0.0049863372 -0.0099890594 -20.646033 0 1124500 -20.646033 -20.646033 -0.0026646707 -0.0037648386 -0.0029634669 -0.0012657065 -20.646033 0 1124600 -20.646033 -20.646033 -0.00037046545 -0.00044177196 -0.00033913472 -0.00033048966 -20.646033 0 1124660 -20.646033 -20.646033 -5.5895237e-05 -3.6302164e-05 -0.00062689179 0.00049550824 -20.646033 0 Loop time of 1.29034 on 1 procs for 704 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 = -20.644908765 -20.6460332476 -20.6460332476 Force two-norm initial, final = 0.202454 1.05631e-06 Force max component initial, final = 0.195124 8.00152e-07 Final line search alpha, max atom move = 1 8.00152e-07 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0538 | 1.0538 | 1.0538 | 0.0 | 81.67 Neigh | 0.041744 | 0.041744 | 0.041744 | 0.0 | 3.24 Comm | 0.048171 | 0.048171 | 0.048171 | 0.0 | 3.73 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.07 Other | | 0.1455 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54278 ave 54278 max 54278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54278 Ave neighs/atom = 467.914 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 : 1124660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124660 -20.63588 -20.63588 41.557073 -10.373098 4.5269096 130.51741 -20.63588 0 1124700 -20.636669 -20.636669 2.1156501 8.6811568 6.9116348 -9.2458412 -20.636669 0 1124800 -20.63671 -20.63671 -0.085984438 -0.18977119 -0.38823092 0.32004879 -20.63671 0 1124900 -20.63671 -20.63671 -0.0063985118 -0.022032747 -0.057302696 0.060139908 -20.63671 0 1125000 -20.63671 -20.63671 -0.0049037878 0.026212783 0.0033725083 -0.044296655 -20.63671 0 1125100 -20.63671 -20.63671 0.00071012636 0.0015500865 0.002780418 -0.0022001254 -20.63671 0 1125200 -20.63671 -20.63671 -0.0041862803 -0.006741888 -0.0014409165 -0.0043760365 -20.63671 0 1125300 -20.63671 -20.63671 -3.908937e-06 -0.00042811787 0.00030878324 0.00010760782 -20.63671 0 1125366 -20.63671 -20.63671 1.2432217e-08 -2.4465442e-07 2.6564689e-07 1.6304178e-08 -20.63671 0 Loop time of 1.38161 on 1 procs for 706 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6358797182 -20.6367100888 -20.6367100888 Force two-norm initial, final = 0.172978 6.49963e-09 Force max component initial, final = 0.166598 1.53349e-09 Final line search alpha, max atom move = 0.5 7.66744e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1304 | 1.1304 | 1.1304 | 0.0 | 81.82 Neigh | 0.050256 | 0.050256 | 0.050256 | 0.0 | 3.64 Comm | 0.056377 | 0.056377 | 0.056377 | 0.0 | 4.08 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.07 Other | | 0.1434 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54262 ave 54262 max 54262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54262 Ave neighs/atom = 467.776 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 : 1125366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125366 -20.628479 -20.628479 34.398676 -9.0864195 4.0934339 108.18901 -20.628479 0 1125400 -20.629016 -20.629016 -1.4975799 -0.80160698 -2.2968616 -1.3942712 -20.629016 0 1125500 -20.629053 -20.629053 0.067199958 -0.02604983 0.036074037 0.19157567 -20.629053 0 1125600 -20.629054 -20.629054 0.013620644 0.037264759 -0.03391633 0.037513504 -20.629054 0 1125700 -20.629054 -20.629054 0.0068645019 0.030752877 -0.0030960352 -0.0070633365 -20.629054 0 1125800 -20.629054 -20.629054 0.0022574424 0.00046377082 0.0024059051 0.0039026513 -20.629054 0 1125900 -20.629054 -20.629054 9.2526221e-06 -0.00025586347 -0.0005490067 0.00083262804 -20.629054 0 1126000 -20.629054 -20.629054 -0.00040033787 -0.0014369211 -0.00082864017 0.0010645476 -20.629054 0 1126072 -20.629054 -20.629054 1.3619177e-07 -3.3099243e-06 2.2839455e-06 1.434554e-06 -20.629054 0 Loop time of 1.30331 on 1 procs for 706 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6284794443 -20.6290536472 -20.6290536472 Force two-norm initial, final = 0.143396 8.10031e-08 Force max component initial, final = 0.138152 1.83549e-08 Final line search alpha, max atom move = 0.5 9.17745e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0776 | 1.0776 | 1.0776 | 0.0 | 82.68 Neigh | 0.040973 | 0.040973 | 0.040973 | 0.0 | 3.14 Comm | 0.048673 | 0.048673 | 0.048673 | 0.0 | 3.73 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.06 Other | | 0.1351 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54230 ave 54230 max 54230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54230 Ave neighs/atom = 467.5 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 : 1126072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126072 -20.622677 -20.622677 26.663713 -8.060001 3.2307932 84.820348 -20.622677 0 1126100 -20.623008 -20.623008 -1.0023649 -3.2154441 0.66955207 -0.46120279 -20.623008 0 1126200 -20.623036 -20.623036 -0.44484706 0.14977855 -1.2385845 -0.2457352 -20.623036 0 1126300 -20.623036 -20.623036 -0.18298587 -0.34756834 0.12100783 -0.32239711 -20.623036 0 1126400 -20.623036 -20.623036 -0.054903475 0.0084585091 -0.10260366 -0.070565269 -20.623036 0 1126500 -20.623036 -20.623036 0.0058681359 -0.00064649977 -0.0052220445 0.023472952 -20.623036 0 1126600 -20.623036 -20.623036 0.0092285707 0.012740347 0.0064227631 0.0085226021 -20.623036 0 1126649 -20.623036 -20.623036 0.0021773545 0.0037144344 -0.001009677 0.003827306 -20.623036 0 Loop time of 0.981395 on 1 procs for 577 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6226767064 -20.6230363845 -20.6230363845 Force two-norm initial, final = 0.112539 7.28549e-06 Force max component initial, final = 0.108349 4.88895e-06 Final line search alpha, max atom move = 1 4.88895e-06 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78736 | 0.78736 | 0.78736 | 0.0 | 80.23 Neigh | 0.024185 | 0.024185 | 0.024185 | 0.0 | 2.46 Comm | 0.046542 | 0.046542 | 0.046542 | 0.0 | 4.74 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.06 Other | | 0.1226 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54234 ave 54234 max 54234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54234 Ave neighs/atom = 467.534 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 : 1126649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126649 -20.618416 -20.618416 19.689739 -6.0509909 2.5851547 62.535052 -20.618416 0 1126700 -20.618605 -20.618605 -2.6691754 -1.3374364 -5.3249409 -1.345149 -20.618605 0 1126800 -20.618614 -20.618614 -0.048201755 0.055725106 0.01101632 -0.21134669 -20.618614 0 1126900 -20.618614 -20.618614 -0.02208188 -0.0089589028 -0.0074767231 -0.049810016 -20.618614 0 1127000 -20.618614 -20.618614 0.0010235032 0.00054257258 0.00063408218 0.0018938549 -20.618614 0 1127100 -20.618614 -20.618614 0.0031488029 0.0015696632 0.0015469886 0.006329757 -20.618614 0 1127200 -20.618614 -20.618614 0.0021360395 0.0030611098 -0.0011377139 0.0044847225 -20.618614 0 1127300 -20.618614 -20.618614 0.0006480385 0.002445959 -0.0017737093 0.0012718658 -20.618614 0 1127400 -20.618614 -20.618614 -0.0011690542 -0.0017992743 0.00059709674 -0.002304985 -20.618614 0 1127500 -20.618614 -20.618614 -3.7243913e-06 -1.4286305e-06 6.5425789e-07 -1.0398801e-05 -20.618614 0 1127600 -20.618614 -20.618614 -7.3138498e-07 -1.1637467e-06 6.1989227e-07 -1.6503005e-06 -20.618614 0 1127639 -20.618614 -20.618614 -2.0944443e-07 -4.2606114e-08 -2.7104209e-07 -3.1468509e-07 -20.618614 0 Loop time of 2.67762 on 1 procs for 990 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6184163664 -20.6186143064 -20.6186143064 Force two-norm initial, final = 0.0829728 5.34423e-10 Force max component initial, final = 0.0799032 4.02085e-10 Final line search alpha, max atom move = 1 4.02085e-10 Iterations, force evaluations = 990 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3163 | 2.3163 | 2.3163 | 0.0 | 86.51 Neigh | 0.037694 | 0.037694 | 0.037694 | 0.0 | 1.41 Comm | 0.093104 | 0.093104 | 0.093104 | 0.0 | 3.48 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.04 Other | | 0.2291 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54225 ave 54225 max 54225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54225 Ave neighs/atom = 467.457 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 : 1127639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127639 -20.615658 -20.615658 12.841477 -4.0898922 1.7665858 40.847737 -20.615658 0 1127700 -20.615741 -20.615741 -0.1290914 1.1148205 1.3137074 -2.8158021 -20.615741 0 1127800 -20.615743 -20.615743 -0.33111348 -0.820781 0.1951646 -0.36772402 -20.615743 0 1127900 -20.615744 -20.615744 -0.0031693459 -0.087802266 -0.28389053 0.36218476 -20.615744 0 1128000 -20.615744 -20.615744 0.046312273 -0.059976749 0.032935974 0.16597759 -20.615744 0 1128100 -20.615744 -20.615744 0.0095581946 -0.02325588 -0.022047562 0.073978026 -20.615744 0 1128200 -20.615744 -20.615744 -0.00097873954 -0.0040919991 -0.014806085 0.015961865 -20.615744 0 1128300 -20.615744 -20.615744 -0.0019828698 -0.010409667 -0.0012304634 0.0056915209 -20.615744 0 1128400 -20.615744 -20.615744 -0.00086080923 0.0010840757 0.00060197115 -0.0042684745 -20.615744 0 1128490 -20.615744 -20.615744 -0.0018370592 -0.00045215762 -0.00088118277 -0.0041778372 -20.615744 0 Loop time of 2.36618 on 1 procs for 851 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6156580049 -20.6157436274 -20.6157436274 Force two-norm initial, final = 0.0542017 5.88824e-06 Force max component initial, final = 0.0522033 5.33927e-06 Final line search alpha, max atom move = 1 5.33927e-06 Iterations, force evaluations = 851 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0457 | 2.0457 | 2.0457 | 0.0 | 86.46 Neigh | 0.011491 | 0.011491 | 0.011491 | 0.0 | 0.49 Comm | 0.08843 | 0.08843 | 0.08843 | 0.0 | 3.74 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.04 Other | | 0.2193 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54241 ave 54241 max 54241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54241 Ave neighs/atom = 467.595 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 : 1128490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128490 -20.614369 -20.614369 5.9178851 -1.6777589 0.66344468 18.76797 -20.614369 0 1128500 -20.614385 -20.614385 1.6209634 2.2502148 1.0592652 1.5534103 -20.614385 0 1128600 -20.614389 -20.614389 0.17096146 0.88989234 -0.34950614 -0.027501822 -20.614389 0 1128700 -20.614389 -20.614389 0.17691824 0.17770288 0.31599421 0.037057634 -20.614389 0 1128800 -20.614389 -20.614389 0.074257995 -0.14987785 0.24768338 0.12496846 -20.614389 0 1128900 -20.614389 -20.614389 -0.0054388903 -0.0046702831 -0.0083887204 -0.0032576673 -20.614389 0 1129000 -20.614389 -20.614389 -0.0013089389 -0.0027104645 0.00099709477 -0.0022134469 -20.614389 0 1129100 -20.614389 -20.614389 -1.4620297e-05 2.3694282e-05 -6.0824195e-05 -6.73098e-06 -20.614389 0 1129196 -20.614389 -20.614389 -5.7044514e-09 -1.7624032e-07 6.176897e-08 9.7357997e-08 -20.614389 0 Loop time of 1.49001 on 1 procs for 706 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6143687725 -20.6143891871 -20.6143891871 Force two-norm initial, final = 0.024963 7.04833e-09 Force max component initial, final = 0.0239887 1.45074e-09 Final line search alpha, max atom move = 0.5 7.25371e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2487 | 1.2487 | 1.2487 | 0.0 | 83.81 Neigh | 0.0053909 | 0.0053909 | 0.0053909 | 0.0 | 0.36 Comm | 0.054118 | 0.054118 | 0.054118 | 0.0 | 3.63 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.06 Other | | 0.1807 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54234 ave 54234 max 54234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54234 Ave neighs/atom = 467.534 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 : 1129196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129196 -20.614532 -20.614532 -0.39294126 0.48107767 0.024541705 -1.6844431 -20.614532 0 1129200 -20.614533 -20.614533 1.0267049 0.80692381 1.4213995 0.85179141 -20.614533 0 1129300 -20.614534 -20.614534 -0.015003047 -0.0088514158 -0.036209066 5.1339102e-05 -20.614534 0 1129400 -20.614534 -20.614534 0.026355183 0.036738597 0.0094486931 0.03287826 -20.614534 0 1129500 -20.614534 -20.614534 0.00065817916 -0.0010407731 0.0071836325 -0.0041683219 -20.614534 0 1129600 -20.614534 -20.614534 7.1944028e-06 -8.2892437e-05 6.5854703e-05 3.8620942e-05 -20.614534 0 1129700 -20.614534 -20.614534 -6.1567427e-07 -1.2505485e-06 1.701272e-06 -2.2977463e-06 -20.614534 0 1129800 -20.614534 -20.614534 3.8765917e-09 4.2898058e-09 1.9554008e-09 5.3845684e-09 -20.614534 0 1129888 -20.614534 -20.614534 9.1615443e-10 1.8127415e-09 8.3671327e-10 9.9008509e-11 -20.614534 0 Loop time of 1.14476 on 1 procs for 692 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6145319302 -20.6145338648 -20.6145338648 Force two-norm initial, final = 0.00298672 3.36318e-12 Force max component initial, final = 0.00215315 2.31713e-12 Final line search alpha, max atom move = 1 2.31713e-12 Iterations, force evaluations = 692 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98468 | 0.98468 | 0.98468 | 0.0 | 86.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039606 | 0.039606 | 0.039606 | 0.0 | 3.46 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.07 Other | | 0.1195 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54232 ave 54232 max 54232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54232 Ave neighs/atom = 467.517 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 : 1129888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129888 -20.61615 -20.61615 -6.8016242 2.3729659 -0.69390537 -22.083933 -20.61615 0 1129900 -20.616171 -20.616171 -0.063925613 -0.46755637 2.6671862 -2.3914067 -20.616171 0 1130000 -20.616178 -20.616178 0.86902401 0.82377875 0.1977608 1.5855325 -20.616178 0 1130100 -20.616178 -20.616178 0.12511013 0.20665088 -0.28075622 0.44943572 -20.616178 0 1130200 -20.616178 -20.616178 0.12205627 0.20938642 0.12128248 0.035499907 -20.616178 0 1130300 -20.616178 -20.616178 -0.023301203 -0.025225251 -0.026239955 -0.018438403 -20.616178 0 1130400 -20.616178 -20.616178 0.0021856256 -0.003694927 -0.0034326566 0.01368446 -20.616178 0 1130500 -20.616178 -20.616178 0.007795561 0.01034228 0.01069062 0.0023537829 -20.616178 0 1130600 -20.616178 -20.616178 0.0073900104 -0.0024684457 0.021646329 0.002992148 -20.616178 0 1130700 -20.616178 -20.616178 -0.0010177049 -0.00087169257 -0.0012385181 -0.00094290401 -20.616178 0 1130800 -20.616178 -20.616178 0.00026509664 0.00059145263 -0.00025322591 0.00045706319 -20.616178 0 1130815 -20.616178 -20.616178 -8.5824718e-05 -0.00028733518 4.2441456e-05 -1.2580435e-05 -20.616178 0 Loop time of 2.90147 on 1 procs for 927 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6161504693 -20.6161783965 -20.6161783965 Force two-norm initial, final = 0.029364 3.91043e-07 Force max component initial, final = 0.0282287 3.67255e-07 Final line search alpha, max atom move = 1 3.67255e-07 Iterations, force evaluations = 927 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5971 | 2.5971 | 2.5971 | 0.0 | 89.51 Neigh | 0.0054381 | 0.0054381 | 0.0054381 | 0.0 | 0.19 Comm | 0.1048 | 0.1048 | 0.1048 | 0.0 | 3.61 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.04 Other | | 0.1928 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54203 ave 54203 max 54203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54203 Ave neighs/atom = 467.267 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 : 1130815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130815 -20.619242 -20.619242 -12.756212 4.7489304 -1.232951 -41.784616 -20.619242 0 1130900 -20.619338 -20.619338 -0.32552646 1.0243935 -0.52827502 -1.4726978 -20.619338 0 1131000 -20.619339 -20.619339 0.016388297 0.14217217 -0.13610435 0.043097069 -20.619339 0 1131100 -20.619339 -20.619339 -0.078815668 0.02206025 -0.18220733 -0.076299925 -20.619339 0 1131200 -20.619339 -20.619339 0.022944663 0.036310424 0.010734815 0.02178875 -20.619339 0 1131300 -20.619339 -20.619339 7.8710185e-06 -5.7739529e-06 3.2005122e-06 2.6186496e-05 -20.619339 0 1131400 -20.619339 -20.619339 1.4067177e-06 7.7427454e-07 1.7497711e-06 1.6961076e-06 -20.619339 0 1131500 -20.619339 -20.619339 8.0694202e-09 -4.5799027e-09 -7.0677836e-08 9.9466e-08 -20.619339 0 1131532 -20.619339 -20.619339 -1.1394162e-09 -1.0472075e-09 -1.4209513e-09 -9.5008985e-10 -20.619339 0 Loop time of 1.36573 on 1 procs for 717 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6192416401 -20.6193391701 -20.6193391701 Force two-norm initial, final = 0.0555174 3.60805e-12 Force max component initial, final = 0.053407 1.81595e-12 Final line search alpha, max atom move = 1 1.81595e-12 Iterations, force evaluations = 717 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1657 | 1.1657 | 1.1657 | 0.0 | 85.35 Neigh | 0.013085 | 0.013085 | 0.013085 | 0.0 | 0.96 Comm | 0.042744 | 0.042744 | 0.042744 | 0.0 | 3.13 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.06 Other | | 0.1432 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54217 ave 54217 max 54217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54217 Ave neighs/atom = 467.388 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 : 1131532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131532 -20.62384 -20.62384 -19.342691 5.4679511 -2.2526449 -61.243379 -20.62384 0 1131600 -20.624046 -20.624046 -0.091486625 -0.76792174 -0.31270975 0.80617162 -20.624046 0 1131700 -20.624051 -20.624051 0.035850458 0.01541194 0.036687678 0.055451757 -20.624051 0 1131800 -20.624051 -20.624051 -0.0016587729 0.0030545417 0.010508922 -0.018539783 -20.624051 0 1131890 -20.624051 -20.624051 1.3054169e-05 -5.3026382e-05 -4.404857e-05 0.00013623746 -20.624051 0 Loop time of 1.22062 on 1 procs for 358 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6238400413 -20.6240513328 -20.6240513328 Force two-norm initial, final = 0.0811793 1.32234e-06 Force max component initial, final = 0.0782669 3.10356e-07 Final line search alpha, max atom move = 0.5 1.55178e-07 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97798 | 0.97798 | 0.97798 | 0.0 | 80.12 Neigh | 0.014406 | 0.014406 | 0.014406 | 0.0 | 1.18 Comm | 0.062082 | 0.062082 | 0.062082 | 0.0 | 5.09 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.03 Other | | 0.1656 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7946 ave 7946 max 7946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53228 ave 53228 max 53228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53228 Ave neighs/atom = 458.862 Neighbor list builds = 13 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 : 1131890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131890 -20.629994 -20.629994 -25.459993 6.7409079 -3.0681566 -80.052731 -20.629994 0 1131900 -20.630279 -20.630279 -26.435556 -44.942358 -32.25867 -2.1056418 -20.630279 0 1132000 -20.63036 -20.63036 -0.71644724 -2.3305521 1.3961183 -1.2149078 -20.63036 0 1132100 -20.630361 -20.630361 0.25301027 0.031941455 0.60180313 0.12528621 -20.630361 0 1132200 -20.630361 -20.630361 0.076178744 0.023648875 0.3751217 -0.17023434 -20.630361 0 1132300 -20.630361 -20.630361 -0.0069773323 -0.04616162 0.021748834 0.0034807895 -20.630361 0 1132400 -20.630361 -20.630361 0.021293379 0.023163935 0.02518645 0.015529753 -20.630361 0 1132500 -20.630361 -20.630361 -0.0060119007 -0.0019295497 0.00015380075 -0.016259953 -20.630361 0 1132600 -20.630361 -20.630361 0.00086766017 0.00081056293 0.00089817402 0.00089424358 -20.630361 0 1132602 -20.630361 -20.630361 -0.00014132817 -0.00012421234 -0.0001673831 -0.00013238908 -20.630361 0 Loop time of 1.88092 on 1 procs for 712 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6299939212 -20.6303612983 -20.6303612983 Force two-norm initial, final = 0.106076 8.41369e-07 Force max component initial, final = 0.102282 2.13808e-07 Final line search alpha, max atom move = 0.5 1.06904e-07 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6002 | 1.6002 | 1.6002 | 0.0 | 85.08 Neigh | 0.037716 | 0.037716 | 0.037716 | 0.0 | 2.01 Comm | 0.056556 | 0.056556 | 0.056556 | 0.0 | 3.01 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.010706 | 0.010706 | 0.010706 | 0.0 | 0.57 Other | | 0.1755 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54250 ave 54250 max 54250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54250 Ave neighs/atom = 467.672 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 : 1132602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132602 -20.63775 -20.63775 -31.335562 7.8018629 -3.6654537 -98.143095 -20.63775 0 1132700 -20.638311 -20.638311 0.14363045 0.19246129 -0.047264685 0.28569475 -20.638311 0 1132800 -20.638313 -20.638313 0.15649404 0.33398453 0.25412278 -0.11862521 -20.638313 0 1132900 -20.638313 -20.638313 0.0018334664 -0.0058209616 0.0074884323 0.0038329285 -20.638313 0 1133000 -20.638313 -20.638313 0.0010953442 0.0021583266 0.00064028378 0.00048742231 -20.638313 0 1133100 -20.638313 -20.638313 -8.3486401e-05 0.00056801758 -0.00058953719 -0.00022893959 -20.638313 0 1133200 -20.638313 -20.638313 -9.9817637e-06 4.4155524e-06 -1.9041834e-05 -1.531901e-05 -20.638313 0 1133300 -20.638313 -20.638313 -2.9283708e-05 1.759783e-06 -7.8936635e-05 -1.0674271e-05 -20.638313 0 1133400 -20.638313 -20.638313 -1.3800878e-06 -2.4285288e-06 9.960368e-07 -2.7077716e-06 -20.638313 0 1133500 -20.638313 -20.638313 -1.6209257e-08 -2.0576189e-08 -9.1906795e-09 -1.8860903e-08 -20.638313 0 1133535 -20.638313 -20.638313 -1.856213e-09 -5.0980019e-09 -9.0996904e-09 8.6290533e-09 -20.638313 0 Loop time of 2.41043 on 1 procs for 933 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6377496975 -20.6383132248 -20.6383132248 Force two-norm initial, final = 0.13001 2.59893e-11 Force max component initial, final = 0.12536 1.16196e-11 Final line search alpha, max atom move = 1 1.16196e-11 Iterations, force evaluations = 933 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0526 | 2.0526 | 2.0526 | 0.0 | 85.15 Neigh | 0.034549 | 0.034549 | 0.034549 | 0.0 | 1.43 Comm | 0.092424 | 0.092424 | 0.092424 | 0.0 | 3.83 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0011656 | 0.0011656 | 0.0011656 | 0.0 | 0.05 Other | | 0.2295 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54272 ave 54272 max 54272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54272 Ave neighs/atom = 467.862 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 : 1133535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133535 -20.647142 -20.647142 -37.009074 8.1765271 -4.1466638 -115.05709 -20.647142 0 1133600 -20.647922 -20.647922 -2.6568617 -7.7723814 6.9395626 -7.1377662 -20.647922 0 1133700 -20.647934 -20.647934 -0.01850311 -0.13558904 0.14325746 -0.063177755 -20.647934 0 1133800 -20.647934 -20.647934 0.040626904 0.066271054 0.0082470213 0.047362636 -20.647934 0 1133900 -20.647934 -20.647934 -0.0034541146 -0.0036508661 -0.0061299358 -0.00058154189 -20.647934 0 1134000 -20.647934 -20.647934 -0.0022804949 -0.0026435108 -0.0022063466 -0.0019916273 -20.647934 0 1134100 -20.647934 -20.647934 -1.0603546e-05 -1.7381892e-05 -1.3628684e-05 -8.0006386e-07 -20.647934 0 1134200 -20.647934 -20.647934 -4.3803486e-06 -3.671591e-06 -6.5824749e-06 -2.88698e-06 -20.647934 0 1134300 -20.647934 -20.647934 -2.1417144e-08 2.0404133e-07 -7.0763715e-07 4.393444e-07 -20.647934 0 1134324 -20.647934 -20.647934 -1.8982039e-07 -3.428084e-07 -1.0351007e-07 -1.2314268e-07 -20.647934 0 Loop time of 1.75079 on 1 procs for 789 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.647142383 -20.6479344448 -20.6479344448 Force two-norm initial, final = 0.152354 4.95021e-10 Force max component initial, final = 0.146913 4.37516e-10 Final line search alpha, max atom move = 1 4.37516e-10 Iterations, force evaluations = 789 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4467 | 1.4467 | 1.4467 | 0.0 | 82.63 Neigh | 0.029207 | 0.029207 | 0.029207 | 0.0 | 1.67 Comm | 0.057014 | 0.057014 | 0.057014 | 0.0 | 3.26 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.014013 | 0.014013 | 0.014013 | 0.0 | 0.80 Other | | 0.2036 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54314 ave 54314 max 54314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54314 Ave neighs/atom = 468.224 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134324 -20.658139 -20.658139 -43.083809 7.3212559 -4.8836218 -131.68906 -20.658139 0 1134400 -20.659163 -20.659163 0.49055493 3.7160876 -5.6878666 3.4434439 -20.659163 0 1134500 -20.659182 -20.659182 0.084959952 0.23022343 0.25688995 -0.23223352 -20.659182 0 1134600 -20.659182 -20.659182 0.012655075 0.00013422305 0.042707234 -0.0048762316 -20.659182 0 1134700 -20.659182 -20.659182 0.00010670945 0.0003762112 -9.6459547e-05 4.0376683e-05 -20.659182 0 1134800 -20.659182 -20.659182 -2.1795344e-06 1.7451132e-05 -1.3180423e-05 -1.0809312e-05 -20.659182 0 1134840 -20.659182 -20.659182 4.9315374e-07 -1.2387955e-06 1.8731375e-06 8.4511919e-07 -20.659182 0 Loop time of 1.55602 on 1 procs for 516 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6581386809 -20.6591821476 -20.6591821476 Force two-norm initial, final = 0.174147 1.0324e-08 Force max component initial, final = 0.16808 2.38977e-09 Final line search alpha, max atom move = 0.5 1.19488e-09 Iterations, force evaluations = 516 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3006 | 1.3006 | 1.3006 | 0.0 | 83.58 Neigh | 0.052325 | 0.052325 | 0.052325 | 0.0 | 3.36 Comm | 0.055121 | 0.055121 | 0.055121 | 0.0 | 3.54 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.04 Other | | 0.1472 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54365 ave 54365 max 54365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54365 Ave neighs/atom = 468.664 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 : 1134840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134840 -20.670581 -20.670581 -46.814781 6.6607967 -4.5151588 -142.58998 -20.670581 0 1134900 -20.671782 -20.671782 -1.942945 -1.8270198 -0.64224278 -3.3595724 -20.671782 0 1135000 -20.671845 -20.671845 -0.71205481 -0.76253453 -0.022714862 -1.350915 -20.671845 0 1135100 -20.671845 -20.671845 -0.36756359 -0.14219099 -0.16998882 -0.79051098 -20.671845 0 1135200 -20.671845 -20.671845 -0.00017823997 -0.0098526464 0.0043603841 0.0049575423 -20.671845 0 1135300 -20.671845 -20.671845 0.016740363 0.010079451 0.025732591 0.014409048 -20.671845 0 1135400 -20.671845 -20.671845 -0.0042079051 -0.0054907148 -0.0058063791 -0.0013266215 -20.671845 0 1135500 -20.671845 -20.671845 -0.0021512148 -0.006788786 -0.00024180323 0.00057694479 -20.671845 0 1135600 -20.671845 -20.671845 -0.00068437846 0.00050916956 0.00070725553 -0.0032695605 -20.671845 0 1135609 -20.671845 -20.671845 0.00036265078 0.00016326223 0.00022096366 0.00070372646 -20.671845 0 Loop time of 1.63135 on 1 procs for 769 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6705814079 -20.67184546 -20.67184546 Force two-norm initial, final = 0.188596 1.01516e-06 Force max component initial, final = 0.181908 8.97806e-07 Final line search alpha, max atom move = 1 8.97806e-07 Iterations, force evaluations = 769 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2921 | 1.2921 | 1.2921 | 0.0 | 79.21 Neigh | 0.061592 | 0.061592 | 0.061592 | 0.0 | 3.78 Comm | 0.067108 | 0.067108 | 0.067108 | 0.0 | 4.11 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.05 Other | | 0.2094 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54413 ave 54413 max 54413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54413 Ave neighs/atom = 469.078 Neighbor list builds = 57 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 : 1135609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135609 -20.684051 -20.684051 -49.372588 4.15889 -3.7794174 -148.49724 -20.684051 0 1135700 -20.685435 -20.685435 1.3923531 3.2406024 -0.42853548 1.3649925 -20.685435 0 1135800 -20.685454 -20.685454 0.11066967 0.053557019 0.096317314 0.18213468 -20.685454 0 1135900 -20.685454 -20.685454 -0.048613637 -0.0011651826 -0.05823723 -0.086438498 -20.685454 0 1136000 -20.685454 -20.685454 0.055187642 0.048462445 0.11180501 0.0052954685 -20.685454 0 1136100 -20.685454 -20.685454 0.004148188 0.0041501658 0.0050394053 0.003254993 -20.685454 0 1136200 -20.685454 -20.685454 0.0001244238 0.00014124349 -0.00016732852 0.00039935643 -20.685454 0 1136300 -20.685454 -20.685454 -4.4339916e-05 -0.00012852917 -3.4358172e-05 2.9867598e-05 -20.685454 0 1136315 -20.685454 -20.685454 -2.6943635e-08 -3.5495396e-08 1.6699506e-08 -6.2035015e-08 -20.685454 0 Loop time of 2.25719 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6840510372 -20.6854544614 -20.6854544614 Force two-norm initial, final = 0.19636 1.1841e-08 Force max component initial, final = 0.189349 3.05225e-09 Final line search alpha, max atom move = 0.5 1.52612e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.864 | 1.864 | 1.864 | 0.0 | 82.58 Neigh | 0.10108 | 0.10108 | 0.10108 | 0.0 | 4.48 Comm | 0.057466 | 0.057466 | 0.057466 | 0.0 | 2.55 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.04 Other | | 0.2336 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54461 ave 54461 max 54461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54461 Ave neighs/atom = 469.491 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 : 1136315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136315 -20.697748 -20.697748 -48.817119 0.85739812 -1.9235616 -145.38519 -20.697748 0 1136400 -20.699104 -20.699104 2.7769227 2.9795289 0.82858294 4.5226564 -20.699104 0 1136500 -20.69912 -20.69912 -0.58931431 0.26949257 -1.1447873 -0.89264822 -20.69912 0 1136600 -20.69912 -20.69912 0.04452936 0.041668006 0.091122291 0.00079778266 -20.69912 0 1136700 -20.69912 -20.69912 -0.0049176644 -0.016127902 0.0054335596 -0.0040586503 -20.69912 0 1136800 -20.69912 -20.69912 -0.00066898865 -0.00054052378 -0.00077794996 -0.00068849221 -20.69912 0 1136900 -20.69912 -20.69912 -0.0002555662 0.00026192581 -0.00065532601 -0.0003732984 -20.69912 0 1136912 -20.69912 -20.69912 0.00022255384 0.00011667398 0.00037001457 0.00018097298 -20.69912 0 Loop time of 1.65624 on 1 procs for 597 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6977479776 -20.6991198976 -20.6991198976 Force two-norm initial, final = 0.192259 5.56029e-07 Force max component initial, final = 0.185285 4.71352e-07 Final line search alpha, max atom move = 1 4.71352e-07 Iterations, force evaluations = 597 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2447 | 1.2447 | 1.2447 | 0.0 | 75.15 Neigh | 0.081639 | 0.081639 | 0.081639 | 0.0 | 4.93 Comm | 0.066583 | 0.066583 | 0.066583 | 0.0 | 4.02 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.04 Other | | 0.2624 | | | 15.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54473 ave 54473 max 54473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54473 Ave neighs/atom = 469.595 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 : 1136912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136912 -20.710343 -20.710343 -44.276108 -4.1337335 0.88774938 -129.58234 -20.710343 0 1137000 -20.71142 -20.71142 -0.44850507 -3.7054338 -0.056979172 2.4168978 -20.71142 0 1137100 -20.711437 -20.711437 -0.15216857 -0.41988694 -0.32693496 0.29031618 -20.711437 0 1137200 -20.711438 -20.711438 -0.0026859279 0.0055234515 -0.034304131 0.020722896 -20.711438 0 1137300 -20.711438 -20.711438 3.7812313e-05 0.00055667432 0.00032499516 -0.00076823254 -20.711438 0 1137400 -20.711438 -20.711438 -8.0587264e-06 -4.146468e-06 -1.3002185e-05 -7.0275258e-06 -20.711438 0 1137500 -20.711438 -20.711438 -5.7056583e-08 -3.1377127e-07 3.8580142e-08 1.0402138e-07 -20.711438 0 1137516 -20.711438 -20.711438 -3.3264914e-10 -6.2069433e-09 2.511666e-09 2.6973299e-09 -20.711438 0 Loop time of 1.16829 on 1 procs for 604 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7103431351 -20.7114377582 -20.7114377582 Force two-norm initial, final = 0.171514 2.64781e-11 Force max component initial, final = 0.165063 7.90227e-12 Final line search alpha, max atom move = 1 7.90227e-12 Iterations, force evaluations = 604 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96269 | 0.96269 | 0.96269 | 0.0 | 82.40 Neigh | 0.052046 | 0.052046 | 0.052046 | 0.0 | 4.45 Comm | 0.044619 | 0.044619 | 0.044619 | 0.0 | 3.82 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.06 Other | | 0.1081 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54489 ave 54489 max 54489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54489 Ave neighs/atom = 469.733 Neighbor list builds = 43 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137516 -20.71999 -20.71999 -33.963328 -10.033921 5.2791887 -97.135252 -20.71999 0 1137600 -20.720595 -20.720595 0.20052932 -0.40203653 0.86212705 0.14149745 -20.720595 0 1137700 -20.720601 -20.720601 -0.84816799 -0.77219615 -0.10221924 -1.6700886 -20.720601 0 1137800 -20.720601 -20.720601 -0.015452702 0.0069516484 -0.028977401 -0.024332354 -20.720601 0 1137900 -20.720601 -20.720601 0.0053810262 0.0056769224 0.0052798318 0.0051863243 -20.720601 0 1138000 -20.720601 -20.720601 -6.4682011e-05 -0.0034276635 0.00044639141 0.002787226 -20.720601 0 1138036 -20.720601 -20.720601 0.000303518 0.00065268843 0.00096211503 -0.00070424944 -20.720601 0 Loop time of 1.42402 on 1 procs for 520 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7199904847 -20.720601236 -20.720601236 Force two-norm initial, final = 0.129367 1.81709e-06 Force max component initial, final = 0.123679 1.22463e-06 Final line search alpha, max atom move = 1 1.22463e-06 Iterations, force evaluations = 520 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.231 | 1.231 | 1.231 | 0.0 | 86.44 Neigh | 0.03349 | 0.03349 | 0.03349 | 0.0 | 2.35 Comm | 0.032701 | 0.032701 | 0.032701 | 0.0 | 2.30 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.04 Other | | 0.1261 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54594 ave 54594 max 54594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54594 Ave neighs/atom = 470.638 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 : 1138036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138036 -20.72483 -20.72483 -16.686079 -15.376486 11.75914 -46.44089 -20.72483 0 1138100 -20.724979 -20.724979 -0.10759558 -0.1192176 -0.18785028 -0.015718851 -20.724979 0 1138200 -20.724982 -20.724982 -0.067173043 0.26198546 -0.097355249 -0.36614934 -20.724982 0 1138300 -20.724982 -20.724982 0.0039411829 -0.063646148 0.00067637226 0.074793324 -20.724982 0 1138400 -20.724982 -20.724982 -0.039565378 -0.13519321 0.027310266 -0.010813189 -20.724982 0 1138500 -20.724982 -20.724982 -0.00025762904 -0.00018295571 0.0013191079 -0.0019090393 -20.724982 0 1138537 -20.724982 -20.724982 0.00032053226 9.6266423e-05 -0.0014111443 0.0022764746 -20.724982 0 Loop time of 1.60189 on 1 procs for 501 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7248304199 -20.7249822723 -20.7249822723 Force two-norm initial, final = 0.066493 3.5883e-06 Force max component initial, final = 0.0591136 2.89777e-06 Final line search alpha, max atom move = 1 2.89777e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3053 | 1.3053 | 1.3053 | 0.0 | 81.48 Neigh | 0.03081 | 0.03081 | 0.03081 | 0.0 | 1.92 Comm | 0.073234 | 0.073234 | 0.073234 | 0.0 | 4.57 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.04 Other | | 0.1918 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54554 ave 54554 max 54554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54554 Ave neighs/atom = 470.293 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138537 -20.723967 -20.723967 3.3420335 -19.667789 17.629527 12.064362 -20.723967 0 1138600 -20.723992 -20.723992 -0.63292004 -1.1486517 -1.2888015 0.53869305 -20.723992 0 1138700 -20.723994 -20.723994 -0.045703223 0.233934 -0.26245483 -0.10858884 -20.723994 0 1138800 -20.723995 -20.723995 -0.082138769 -0.15714143 0.062565901 -0.15184078 -20.723995 0 1138900 -20.723995 -20.723995 0.0075492197 0.017122243 0.0022808673 0.0032445485 -20.723995 0 1139000 -20.723995 -20.723995 -0.019638991 -0.010812366 -0.036401208 -0.011703399 -20.723995 0 1139100 -20.723995 -20.723995 -2.3986041e-05 -3.4156399e-05 -3.9079775e-05 1.2780514e-06 -20.723995 0 1139200 -20.723995 -20.723995 -2.7558943e-05 -3.7349826e-05 -3.0764967e-05 -1.4562035e-05 -20.723995 0 1139300 -20.723995 -20.723995 -9.9702075e-07 -5.033461e-07 -1.5281145e-06 -9.596016e-07 -20.723995 0 1139400 -20.723995 -20.723995 6.6148723e-08 7.8213038e-09 1.1708161e-08 1.789167e-07 -20.723995 0 1139500 -20.723995 -20.723995 4.5199224e-10 -1.9497759e-09 4.210282e-09 -9.0452931e-10 -20.723995 0 1139521 -20.723995 -20.723995 7.2518042e-13 -1.7243456e-09 1.9375596e-09 -2.1103853e-10 -20.723995 0 Loop time of 2.99031 on 1 procs for 984 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7239673012 -20.7239946796 -20.7239946796 Force two-norm initial, final = 0.0377052 3.49892e-12 Force max component initial, final = 0.0250311 2.46573e-12 Final line search alpha, max atom move = 1 2.46573e-12 Iterations, force evaluations = 984 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5999 | 2.5999 | 2.5999 | 0.0 | 86.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07476 | 0.07476 | 0.07476 | 0.0 | 2.50 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0011959 | 0.0011959 | 0.0011959 | 0.0 | 0.04 Other | | 0.3142 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54577 ave 54577 max 54577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54577 Ave neighs/atom = 470.491 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 : 1139521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139521 -20.718189 -20.718189 21.6614 -22.68823 22.391066 65.281363 -20.718189 0 1139600 -20.718441 -20.718441 4.9045964 6.8418081 1.6488639 6.2231173 -20.718441 0 1139700 -20.718444 -20.718444 -0.25056555 -0.15874523 -0.39027819 -0.20267324 -20.718444 0 1139800 -20.718444 -20.718444 -0.1520275 -0.077694229 -0.33457612 -0.043812158 -20.718444 0 1139900 -20.718444 -20.718444 -0.048197594 -0.056381588 -0.054132878 -0.034078316 -20.718444 0 1140000 -20.718444 -20.718444 0.019432256 0.013205664 -0.0084386152 0.053529718 -20.718444 0 1140100 -20.718444 -20.718444 0.0027007468 0.004200838 -0.0006395349 0.0045409373 -20.718444 0 1140200 -20.718444 -20.718444 5.0042182e-05 6.066716e-05 -0.00010272883 0.00019218821 -20.718444 0 1140227 -20.718444 -20.718444 2.6521803e-07 8.8360783e-06 -5.6620519e-07 -7.474219e-06 -20.718444 0 Loop time of 2.12375 on 1 procs for 706 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7181890097 -20.7184440016 -20.7184440016 Force two-norm initial, final = 0.0956031 3.148e-07 Force max component initial, final = 0.0830856 7.0597e-08 Final line search alpha, max atom move = 0.5 3.52985e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8627 | 1.8627 | 1.8627 | 0.0 | 87.71 Neigh | 0.017792 | 0.017792 | 0.017792 | 0.0 | 0.84 Comm | 0.072027 | 0.072027 | 0.072027 | 0.0 | 3.39 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.04 Other | | 0.1702 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54541 ave 54541 max 54541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54541 Ave neighs/atom = 470.181 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 : 1140227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140227 -20.709427 -20.709427 34.778144 -22.14142 24.483844 101.99201 -20.709427 0 1140300 -20.709993 -20.709993 3.1821211 4.8739104 2.4080121 2.2644407 -20.709993 0 1140400 -20.709999 -20.709999 -0.034304807 -0.010345971 -0.093090053 0.00052160167 -20.709999 0 1140500 -20.709999 -20.709999 0.0085143934 -0.046027475 0.098379076 -0.026808421 -20.709999 0 1140600 -20.709999 -20.709999 0.0034232707 0.02631192 -0.010464428 -0.0055776796 -20.709999 0 1140700 -20.709999 -20.709999 6.7515336e-05 4.1973212e-05 0.0001257101 3.4862698e-05 -20.709999 0 1140800 -20.709999 -20.709999 -3.3999269e-08 3.1186989e-07 -8.133852e-08 -3.3252918e-07 -20.709999 0 1140900 -20.709999 -20.709999 -2.5196711e-07 -1.772797e-07 -6.2407892e-07 4.5457285e-08 -20.709999 0 1140956 -20.709999 -20.709999 1.4592249e-10 2.502674e-09 -3.9668407e-09 1.9019342e-09 -20.709999 0 Loop time of 2.2978 on 1 procs for 729 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7094267832 -20.7099986472 -20.7099986472 Force two-norm initial, final = 0.14141 2.23912e-11 Force max component initial, final = 0.129831 5.05048e-12 Final line search alpha, max atom move = 0.5 2.52524e-12 Iterations, force evaluations = 729 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8792 | 1.8792 | 1.8792 | 0.0 | 81.78 Neigh | 0.04653 | 0.04653 | 0.04653 | 0.0 | 2.02 Comm | 0.10332 | 0.10332 | 0.10332 | 0.0 | 4.50 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.04 Other | | 0.2677 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54458 ave 54458 max 54458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54458 Ave neighs/atom = 469.466 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140956 -20.699608 -20.699608 40.842397 -20.958575 23.978233 119.50753 -20.699608 0 1141000 -20.700329 -20.700329 -2.9965889 -3.260203 -5.7270673 -0.0024964576 -20.700329 0 1141100 -20.700361 -20.700361 0.089744736 0.47381494 -0.35007568 0.14549495 -20.700361 0 1141200 -20.700361 -20.700361 0.0292641 0.024126179 -0.031210836 0.094876958 -20.700361 0 1141300 -20.700361 -20.700361 0.031096169 0.027188894 0.032877474 0.033222141 -20.700361 0 1141400 -20.700361 -20.700361 -0.051811241 -0.047584823 -0.050137398 -0.057711501 -20.700361 0 1141500 -20.700361 -20.700361 -0.033467073 -0.027760931 -0.032151111 -0.040489176 -20.700361 0 1141600 -20.700361 -20.700361 -0.023169549 -0.020809022 -0.018617838 -0.030081786 -20.700361 0 1141700 -20.700361 -20.700361 -0.0021271959 -0.0032699382 -0.00095118874 -0.0021604606 -20.700361 0 1141800 -20.700361 -20.700361 -0.00010634333 0.0016425072 -0.002088417 0.00012687979 -20.700361 0 1141900 -20.700361 -20.700361 5.6865422e-05 3.4126207e-05 7.3719166e-05 6.2750892e-05 -20.700361 0 1141979 -20.700361 -20.700361 -1.1054903e-05 -3.74788e-05 1.2732605e-05 -8.4185126e-06 -20.700361 0 Loop time of 2.99996 on 1 procs for 1023 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.699608295 -20.7003607686 -20.7003607686 Force two-norm initial, final = 0.163182 5.31122e-08 Force max component initial, final = 0.15217 4.77454e-08 Final line search alpha, max atom move = 1 4.77454e-08 Iterations, force evaluations = 1023 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5091 | 2.5091 | 2.5091 | 0.0 | 83.64 Neigh | 0.04978 | 0.04978 | 0.04978 | 0.0 | 1.66 Comm | 0.1426 | 0.1426 | 0.1426 | 0.0 | 4.75 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0011709 | 0.0011709 | 0.0011709 | 0.0 | 0.04 Other | | 0.2971 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54341 ave 54341 max 54341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54341 Ave neighs/atom = 468.457 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 : 1141979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141979 -20.690074 -20.690074 40.323176 -19.712921 21.541696 119.14075 -20.690074 0 1142000 -20.690707 -20.690707 -8.1267753 -6.9765396 -18.081398 0.67761181 -20.690707 0 1142100 -20.690812 -20.690812 -1.6114853 -3.8248274 0.30617978 -1.3158084 -20.690812 0 1142200 -20.690816 -20.690816 0.072122922 -0.073317488 0.35303026 -0.063344009 -20.690816 0 1142300 -20.690816 -20.690816 0.002479676 0.004809666 -0.010103815 0.012733177 -20.690816 0 1142400 -20.690816 -20.690816 0.0429356 0.018080191 0.05326241 0.057464199 -20.690816 0 1142500 -20.690816 -20.690816 -0.00088883756 -0.0016162024 -0.00072044219 -0.00032986807 -20.690816 0 1142600 -20.690816 -20.690816 0.00070339033 -0.00096880418 0.00083410454 0.0022448706 -20.690816 0 1142700 -20.690816 -20.690816 -1.5131314e-05 -1.0659901e-05 -1.9199384e-05 -1.5534658e-05 -20.690816 0 Loop time of 2.17994 on 1 procs for 721 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6900743872 -20.6908164309 -20.6908164309 Force two-norm initial, final = 0.161931 8.74148e-08 Force max component initial, final = 0.151755 2.44617e-08 Final line search alpha, max atom move = 0.5 1.22309e-08 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.819 | 1.819 | 1.819 | 0.0 | 83.44 Neigh | 0.064997 | 0.064997 | 0.064997 | 0.0 | 2.98 Comm | 0.068782 | 0.068782 | 0.068782 | 0.0 | 3.16 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.04 Other | | 0.2262 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54297 ave 54297 max 54297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54297 Ave neighs/atom = 468.078 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 : 1142700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142700 -20.681546 -20.681546 37.3299 -16.477705 18.50615 109.96125 -20.681546 0 1142800 -20.682166 -20.682166 -0.066792824 -0.11963098 -0.14143153 0.06068403 -20.682166 0 1142900 -20.682167 -20.682167 0.049303089 -0.11144965 0.17807112 0.081287794 -20.682167 0 1143000 -20.682167 -20.682167 -0.00048496291 -0.0019719144 0.00096847386 -0.0004514482 -20.682167 0 1143100 -20.682167 -20.682167 0.00062136298 0.00024113368 0.00017405 0.0014489053 -20.682167 0 1143200 -20.682167 -20.682167 -0.00016079615 -1.6495192e-05 -7.1042511e-05 -0.00039485075 -20.682167 0 1143300 -20.682167 -20.682167 0.000159883 2.563036e-05 3.489756e-05 0.00041912107 -20.682167 0 1143400 -20.682167 -20.682167 -4.4853625e-05 -3.9669196e-06 1.5817458e-06 -0.0001321757 -20.682167 0 1143406 -20.682167 -20.682167 -7.5928624e-08 -5.5813483e-06 5.9164962e-06 -5.629338e-07 -20.682167 0 Loop time of 2.10477 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6815463113 -20.6821674066 -20.6821674066 Force two-norm initial, final = 0.148722 4.87887e-08 Force max component initial, final = 0.14011 1.19318e-08 Final line search alpha, max atom move = 0.5 5.96591e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7707 | 1.7707 | 1.7707 | 0.0 | 84.13 Neigh | 0.064181 | 0.064181 | 0.064181 | 0.0 | 3.05 Comm | 0.060092 | 0.060092 | 0.060092 | 0.0 | 2.86 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.04 Other | | 0.2088 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54199 ave 54199 max 54199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54199 Ave neighs/atom = 467.233 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143406 -20.674414 -20.674414 31.431187 -13.389214 15.031992 92.650782 -20.674414 0 1143500 -20.674859 -20.674859 1.6993456 0.95937673 1.5758315 2.5628285 -20.674859 0 1143600 -20.674861 -20.674861 -0.060789915 0.26665067 -0.097056247 -0.35196417 -20.674861 0 1143700 -20.674861 -20.674861 -0.008598856 -0.12905668 0.044872276 0.058387836 -20.674861 0 1143800 -20.674861 -20.674861 0.0061616415 0.01056561 0.0011278322 0.0067914817 -20.674861 0 1143900 -20.674861 -20.674861 0.00033793245 0.00014172509 0.0012402158 -0.0003681435 -20.674861 0 1144000 -20.674861 -20.674861 3.4595148e-05 0.00015460859 -9.2987527e-05 4.2164376e-05 -20.674861 0 1144100 -20.674861 -20.674861 1.1894317e-06 -7.9140287e-06 4.522732e-06 6.9595917e-06 -20.674861 0 1144200 -20.674861 -20.674861 3.565747e-08 1.6809565e-07 5.0451906e-07 -5.6564229e-07 -20.674861 0 1144235 -20.674861 -20.674861 -5.9922957e-07 -1.4548347e-07 -2.03544e-06 3.8323475e-07 -20.674861 0 Loop time of 2.47586 on 1 procs for 829 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6744137451 -20.6748608053 -20.6748608053 Force two-norm initial, final = 0.125144 2.66407e-09 Force max component initial, final = 0.118092 2.59498e-09 Final line search alpha, max atom move = 1 2.59498e-09 Iterations, force evaluations = 829 1657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0676 | 2.0676 | 2.0676 | 0.0 | 83.51 Neigh | 0.025032 | 0.025032 | 0.025032 | 0.0 | 1.01 Comm | 0.084936 | 0.084936 | 0.084936 | 0.0 | 3.43 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.04 Other | | 0.2972 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54219 ave 54219 max 54219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54219 Ave neighs/atom = 467.405 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 : 1144235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144235 -20.668839 -20.668839 24.302479 -10.552278 11.238346 72.221368 -20.668839 0 1144300 -20.669112 -20.669112 -0.39742588 -0.68621528 -0.13691617 -0.36914618 -20.669112 0 1144400 -20.669118 -20.669118 0.0077658536 0.0042316727 -0.0020612679 0.021127156 -20.669118 0 1144500 -20.669118 -20.669118 0.002182743 0.0090116974 -0.025383005 0.022919536 -20.669118 0 1144597 -20.669118 -20.669118 1.9005806e-07 2.7644234e-07 5.4428379e-07 -2.5055195e-07 -20.669118 0 Loop time of 1.10994 on 1 procs for 362 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6688388092 -20.6691175888 -20.6691175888 Force two-norm initial, final = 0.0975224 6.38471e-08 Force max component initial, final = 0.0920783 1.78858e-08 Final line search alpha, max atom move = 0.5 8.9429e-09 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88077 | 0.88077 | 0.88077 | 0.0 | 79.35 Neigh | 0.062642 | 0.062642 | 0.062642 | 0.0 | 5.64 Comm | 0.021011 | 0.021011 | 0.021011 | 0.0 | 1.89 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.03 Other | | 0.145 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54195 ave 54195 max 54195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54195 Ave neighs/atom = 467.198 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 : 1144597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144597 -20.664895 -20.664895 16.874713 -8.1061712 7.8390198 50.891291 -20.664895 0 1144600 -20.664912 -20.664912 18.352076 8.06982 2.8133434 44.173066 -20.664912 0 1144700 -20.665036 -20.665036 -0.32254579 -0.40268829 -0.46093324 -0.10401583 -20.665036 0 1144800 -20.665036 -20.665036 -0.50619095 -0.46571835 -0.20560951 -0.847245 -20.665036 0 1144900 -20.665037 -20.665037 -0.18856782 -0.25404871 -0.31653256 0.0048778098 -20.665037 0 1145000 -20.665037 -20.665037 -0.23332863 -0.5600685 -0.059026495 -0.080890898 -20.665037 0 1145100 -20.665037 -20.665037 -0.008942653 0.011109342 0.054764884 -0.092702184 -20.665037 0 1145200 -20.665037 -20.665037 0.0026898691 0.0048879341 0.0041559776 -0.00097430442 -20.665037 0 1145300 -20.665037 -20.665037 0.0025257861 0.016720736 -0.00031478624 -0.0088285912 -20.665037 0 1145400 -20.665037 -20.665037 0.00063371776 0.001594021 -0.00032551345 0.00063264574 -20.665037 0 1145500 -20.665037 -20.665037 2.6783374e-05 -0.00017899829 0.00022453617 3.4812248e-05 -20.665037 0 1145600 -20.665037 -20.665037 8.0920107e-06 1.1213528e-05 4.8804384e-06 8.182066e-06 -20.665037 0 1145654 -20.665037 -20.665037 -5.5011039e-10 -1.3750614e-06 1.3846964e-06 -1.1285246e-08 -20.665037 0 Loop time of 3.01821 on 1 procs for 1057 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6648952009 -20.6650372393 -20.6650372393 Force two-norm initial, final = 0.0688552 6.40392e-09 Force max component initial, final = 0.0648982 1.76606e-09 Final line search alpha, max atom move = 0.5 8.83032e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5865 | 2.5865 | 2.5865 | 0.0 | 85.70 Neigh | 0.035467 | 0.035467 | 0.035467 | 0.0 | 1.18 Comm | 0.10004 | 0.10004 | 0.10004 | 0.0 | 3.31 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0011704 | 0.0011704 | 0.0011704 | 0.0 | 0.04 Other | | 0.2948 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54215 ave 54215 max 54215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54215 Ave neighs/atom = 467.371 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 : 1145654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145654 -20.662614 -20.662614 9.800455 -4.6811884 4.3808563 29.701697 -20.662614 0 1145700 -20.662663 -20.662663 0.13220776 0.072566102 0.13390743 0.19014974 -20.662663 0 1145800 -20.662664 -20.662664 0.063984015 0.069002672 0.25191923 -0.12896986 -20.662664 0 1145892 -20.662664 -20.662664 -0.00035127672 -0.00063799077 0.00016627538 -0.00058211478 -20.662664 0 Loop time of 0.65303 on 1 procs for 238 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6626138952 -20.6626635151 -20.6626635151 Force two-norm initial, final = 0.0401581 2.2755e-06 Force max component initial, final = 0.0378826 8.13805e-07 Final line search alpha, max atom move = 1 8.13805e-07 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5734 | 0.5734 | 0.5734 | 0.0 | 87.81 Neigh | 0.008208 | 0.008208 | 0.008208 | 0.0 | 1.26 Comm | 0.033712 | 0.033712 | 0.033712 | 0.0 | 5.16 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.04 Other | | 0.03742 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54203 ave 54203 max 54203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54203 Ave neighs/atom = 467.267 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 : 1145892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145892 -20.661999 -20.661999 2.7984631 -1.3407398 1.2186645 8.5174644 -20.661999 0 1145900 -20.662003 -20.662003 1.0949706 1.0593497 0.14639323 2.0791689 -20.662003 0 1146000 -20.662005 -20.662005 0.15275185 -0.20408777 0.76280048 -0.10045717 -20.662005 0 1146100 -20.662005 -20.662005 0.082457772 -0.037358128 0.32601484 -0.041283396 -20.662005 0 1146200 -20.662005 -20.662005 0.045634117 0.073763892 0.11499105 -0.051852587 -20.662005 0 1146300 -20.662005 -20.662005 -0.0018018564 -0.0058287494 0.001826741 -0.0014035609 -20.662005 0 1146400 -20.662005 -20.662005 -0.00016352712 -0.00035381037 0.00018862388 -0.00032539487 -20.662005 0 1146500 -20.662005 -20.662005 0.00021567143 0.00018285163 0.00014751677 0.00031664591 -20.662005 0 1146600 -20.662005 -20.662005 -4.0066555e-05 -7.8706861e-05 -6.0955215e-05 1.946241e-05 -20.662005 0 1146612 -20.662005 -20.662005 7.734539e-07 2.9378077e-06 2.6605627e-06 -3.2780087e-06 -20.662005 0 Loop time of 2.03968 on 1 procs for 720 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6619988944 -20.6620046853 -20.6620046853 Force two-norm initial, final = 0.0116606 1.19306e-08 Force max component initial, final = 0.0108645 4.18128e-09 Final line search alpha, max atom move = 1 4.18128e-09 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.77 | 1.77 | 1.77 | 0.0 | 86.78 Neigh | 0.0039229 | 0.0039229 | 0.0039229 | 0.0 | 0.19 Comm | 0.069232 | 0.069232 | 0.069232 | 0.0 | 3.39 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.04 Other | | 0.1956 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54217 ave 54217 max 54217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54217 Ave neighs/atom = 467.388 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 : 1146612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146612 -20.663044 -20.663044 -4.2334336 2.4635536 -1.9329903 -13.230864 -20.663044 0 1146700 -20.663055 -20.663055 -0.88852543 -1.0658206 -0.38309756 -1.2166581 -20.663055 0 1146800 -20.663055 -20.663055 -0.20454032 0.057314375 -0.077206139 -0.5937292 -20.663055 0 1146900 -20.663055 -20.663055 0.087306186 0.14192759 0.086588843 0.033402121 -20.663055 0 1147000 -20.663055 -20.663055 0.20597737 0.045700111 0.29720947 0.27502254 -20.663055 0 1147100 -20.663055 -20.663055 -0.0020365046 -0.0028363247 -0.0030135626 -0.00025962655 -20.663055 0 1147200 -20.663055 -20.663055 0.00011243014 0.00060811227 0.00046029776 -0.00073111962 -20.663055 0 1147300 -20.663055 -20.663055 6.3245896e-05 -1.0597782e-05 1.8926897e-05 0.00018140857 -20.663055 0 1147322 -20.663055 -20.663055 -1.2671794e-07 8.4920892e-06 9.6621166e-06 -1.853436e-05 -20.663055 0 Loop time of 1.85688 on 1 procs for 710 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6630442857 -20.6630550958 -20.6630550958 Force two-norm initial, final = 0.0179843 1.45095e-07 Force max component initial, final = 0.0168772 2.72663e-08 Final line search alpha, max atom move = 0.5 1.36331e-08 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5349 | 1.5349 | 1.5349 | 0.0 | 82.66 Neigh | 0.0037897 | 0.0037897 | 0.0037897 | 0.0 | 0.20 Comm | 0.074742 | 0.074742 | 0.074742 | 0.0 | 4.03 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.04 Other | | 0.2426 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54225 ave 54225 max 54225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54225 Ave neighs/atom = 467.457 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 : 1147322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147322 -20.665752 -20.665752 -10.726043 5.1342349 -4.8161804 -32.496183 -20.665752 0 1147400 -20.665811 -20.665811 -1.5348278 0.13999081 -2.3886114 -2.3558629 -20.665811 0 1147500 -20.665814 -20.665814 -0.60353172 -0.63464068 -0.30204336 -0.87391111 -20.665814 0 1147600 -20.665814 -20.665814 0.065540809 0.34129786 0.14943723 -0.29411266 -20.665814 0 1147700 -20.665815 -20.665815 0.0016291004 -0.010922435 -0.060645552 0.076455288 -20.665815 0 1147800 -20.665815 -20.665815 0.034028831 0.039056416 0.044955194 0.018074885 -20.665815 0 1147900 -20.665815 -20.665815 -0.0068658173 -0.0049994789 -0.0080610844 -0.0075368886 -20.665815 0 1148000 -20.665815 -20.665815 0.0021453654 -0.00043479583 0.002394314 0.0044765781 -20.665815 0 1148100 -20.665815 -20.665815 -0.00052072978 -0.00022309058 0.0075119558 -0.0088510545 -20.665815 0 1148200 -20.665815 -20.665815 -0.0014648441 -0.0011004869 -0.001749107 -0.0015449386 -20.665815 0 1148300 -20.665815 -20.665815 -1.4621049e-05 0.00016327856 -0.00038754049 0.00018039878 -20.665815 0 1148400 -20.665815 -20.665815 4.7611168e-05 9.5013503e-05 1.2183218e-05 3.5636783e-05 -20.665815 0 1148443 -20.665815 -20.665815 -4.7014931e-05 8.7143871e-05 -0.00021069216 -1.7496508e-05 -20.665815 0 Loop time of 3.28539 on 1 procs for 1121 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6657515033 -20.6658145398 -20.6658145398 Force two-norm initial, final = 0.0439394 2.99098e-07 Force max component initial, final = 0.0414501 2.68719e-07 Final line search alpha, max atom move = 1 2.68719e-07 Iterations, force evaluations = 1121 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7598 | 2.7598 | 2.7598 | 0.0 | 84.00 Neigh | 0.008297 | 0.008297 | 0.008297 | 0.0 | 0.25 Comm | 0.13715 | 0.13715 | 0.13715 | 0.0 | 4.17 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.01 Modify | 0.0012021 | 0.0012021 | 0.0012021 | 0.0 | 0.04 Other | | 0.3785 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54228 ave 54228 max 54228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54228 Ave neighs/atom = 467.483 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 : 1148443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148443 -20.670113 -20.670113 -17.061739 8.0156099 -7.6609106 -51.539916 -20.670113 0 1148500 -20.670268 -20.670268 0.1871546 -0.51668148 1.4286525 -0.35050719 -20.670268 0 1148600 -20.670271 -20.670271 0.0038177988 0.015947802 -0.0095382535 0.0050438479 -20.670271 0 1148700 -20.670271 -20.670271 0.0051236118 -0.011109112 0.055097235 -0.028617288 -20.670271 0 1148800 -20.670271 -20.670271 5.2278145e-05 -0.00025805036 -0.00015944837 0.00057433317 -20.670271 0 1148888 -20.670271 -20.670271 0.00076597678 0.00077789551 0.00082143947 0.00069859536 -20.670271 0 Loop time of 1.33552 on 1 procs for 445 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6701127171 -20.6702709732 -20.6702709732 Force two-norm initial, final = 0.0696394 1.78e-06 Force max component initial, final = 0.0657339 1.0475e-06 Final line search alpha, max atom move = 1 1.0475e-06 Iterations, force evaluations = 445 889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1087 | 1.1087 | 1.1087 | 0.0 | 83.02 Neigh | 0.045888 | 0.045888 | 0.045888 | 0.0 | 3.44 Comm | 0.041142 | 0.041142 | 0.041142 | 0.0 | 3.08 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.04 Other | | 0.1392 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54220 ave 54220 max 54220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54220 Ave neighs/atom = 467.414 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 : 1148888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148888 -20.67608 -20.67608 -23.604029 10.188628 -10.634 -70.366714 -20.67608 0 1148900 -20.676316 -20.676316 0.73092304 -1.5858462 2.2673823 1.511233 -20.676316 0 1149000 -20.676373 -20.676373 0.1196864 -0.023645936 0.022033774 0.36067135 -20.676373 0 1149100 -20.676373 -20.676373 0.043919564 -0.087188723 0.092954729 0.12599268 -20.676373 0 1149200 -20.676373 -20.676373 -0.023584746 0.044090456 0.046683757 -0.16152845 -20.676373 0 1149300 -20.676373 -20.676373 -0.0086773431 -0.012958966 -0.004793737 -0.0082793267 -20.676373 0 1149400 -20.676373 -20.676373 -0.00096551467 0.00019523947 0.0036244895 -0.006716273 -20.676373 0 1149500 -20.676373 -20.676373 -3.998141e-05 0.0004682769 -0.00058000665 -8.2144722e-06 -20.676373 0 1149505 -20.676373 -20.676373 0.00020193822 -2.2603125e-05 0.00047918627 0.0001492315 -20.676373 0 Loop time of 1.8431 on 1 procs for 617 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6760804818 -20.6763730961 -20.6763730961 Force two-norm initial, final = 0.0948736 6.74626e-07 Force max component initial, final = 0.0897302 6.1092e-07 Final line search alpha, max atom move = 1 6.1092e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6154 | 1.6154 | 1.6154 | 0.0 | 87.65 Neigh | 0.05488 | 0.05488 | 0.05488 | 0.0 | 2.98 Comm | 0.03436 | 0.03436 | 0.03436 | 0.0 | 1.86 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.04 Other | | 0.1376 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54258 ave 54258 max 54258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54258 Ave neighs/atom = 467.741 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 : 1149505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149505 -20.683558 -20.683558 -28.869319 12.649852 -13.368189 -85.88962 -20.683558 0 1149600 -20.684001 -20.684001 -0.05742348 -0.28546662 -0.049591931 0.16278811 -20.684001 0 1149700 -20.684004 -20.684004 -0.0089855268 -0.020338856 -0.027482198 0.020864473 -20.684004 0 1149800 -20.684004 -20.684004 -0.022781797 -0.024323475 -0.02596108 -0.018060836 -20.684004 0 1149900 -20.684004 -20.684004 -0.045593291 -0.028860309 -0.031549102 -0.076370461 -20.684004 0 1150000 -20.684004 -20.684004 -0.013046521 -0.018463506 -0.028494475 0.0078184183 -20.684004 0 1150100 -20.684004 -20.684004 0.001431085 7.5612878e-05 0.00099082148 0.0032268207 -20.684004 0 1150200 -20.684004 -20.684004 0.00032819399 0.0005839794 0.0010111372 -0.00061053461 -20.684004 0 1150300 -20.684004 -20.684004 -0.00044238816 -0.0006693264 -0.00027618301 -0.00038165508 -20.684004 0 1150400 -20.684004 -20.684004 0.00020025961 0.00018759588 1.5474612e-05 0.00039770835 -20.684004 0 1150500 -20.684004 -20.684004 -1.7714875e-05 1.5577407e-05 -3.279754e-05 -3.5924492e-05 -20.684004 0 1150600 -20.684004 -20.684004 1.6243723e-05 1.1194404e-05 2.5620895e-05 1.1915869e-05 -20.684004 0 1150687 -20.684004 -20.684004 -2.2464328e-08 4.5791788e-08 -5.2374578e-08 -6.0810195e-08 -20.684004 0 Loop time of 3.43257 on 1 procs for 1182 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6835580358 -20.6840038123 -20.6840038123 Force two-norm initial, final = 0.115945 1.38433e-10 Force max component initial, final = 0.109499 7.75277e-11 Final line search alpha, max atom move = 1 7.75277e-11 Iterations, force evaluations = 1182 2361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8413 | 2.8413 | 2.8413 | 0.0 | 82.77 Neigh | 0.049757 | 0.049757 | 0.049757 | 0.0 | 1.45 Comm | 0.11223 | 0.11223 | 0.11223 | 0.0 | 3.27 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.01 Modify | 0.0012662 | 0.0012662 | 0.0012662 | 0.0 | 0.04 Other | | 0.4277 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54275 ave 54275 max 54275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54275 Ave neighs/atom = 467.888 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 : 1150687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150687 -20.692311 -20.692311 -33.69283 14.90453 -16.63555 -99.347469 -20.692311 0 1150700 -20.692793 -20.692793 11.422421 16.316726 13.538943 4.4115939 -20.692793 0 1150800 -20.692905 -20.692905 -3.2478428 -1.8481135 -1.2918969 -6.6035181 -20.692905 0 1150900 -20.692908 -20.692908 -0.072989049 -0.37210498 -0.086586018 0.23972385 -20.692908 0 1151000 -20.692908 -20.692908 0.075331736 -0.062380493 0.043343996 0.24503171 -20.692908 0 1151100 -20.692908 -20.692908 0.032015757 0.031573979 0.036241596 0.028231695 -20.692908 0 1151200 -20.692908 -20.692908 -0.00013654206 -0.00087349325 9.7356829e-05 0.00036651024 -20.692908 0 1151218 -20.692908 -20.692908 0.00018497471 -0.00032513271 0.00034312824 0.00053692861 -20.692908 0 Loop time of 1.60462 on 1 procs for 531 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6923109478 -20.6929083431 -20.6929083431 Force two-norm initial, final = 0.134307 9.46316e-07 Force max component initial, final = 0.12662 6.84349e-07 Final line search alpha, max atom move = 1 6.84349e-07 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2538 | 1.2538 | 1.2538 | 0.0 | 78.14 Neigh | 0.08638 | 0.08638 | 0.08638 | 0.0 | 5.38 Comm | 0.11389 | 0.11389 | 0.11389 | 0.0 | 7.10 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.03 Other | | 0.1498 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54337 ave 54337 max 54337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54337 Ave neighs/atom = 468.422 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 : 1151218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151218 -20.701885 -20.701885 -35.527743 17.238705 -18.975501 -104.84643 -20.701885 0 1151300 -20.702564 -20.702564 1.9173092 -1.3494373 4.5639578 2.5374071 -20.702564 0 1151400 -20.702573 -20.702573 0.026762167 0.17327069 -0.12925882 0.036274641 -20.702573 0 1151500 -20.702573 -20.702573 0.024679306 0.0317423 0.071033988 -0.028738371 -20.702573 0 1151600 -20.702573 -20.702573 0.0021722181 0.010809383 0.013256228 -0.017548957 -20.702573 0 1151700 -20.702573 -20.702573 -0.001220273 -0.0013722603 -0.0013459399 -0.00094261866 -20.702573 0 1151800 -20.702573 -20.702573 2.6307032e-05 4.0290894e-05 5.3415149e-05 -1.4784948e-05 -20.702573 0 1151900 -20.702573 -20.702573 -4.9325897e-07 -8.1234077e-06 -3.5590271e-06 1.0202658e-05 -20.702573 0 1151924 -20.702573 -20.702573 -4.3800272e-09 -6.4604809e-08 7.7626189e-08 -2.6161462e-08 -20.702573 0 Loop time of 2.13924 on 1 procs for 706 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7018848812 -20.7025727405 -20.7025727405 Force two-norm initial, final = 0.142443 2.08027e-09 Force max component initial, final = 0.133584 3.69296e-10 Final line search alpha, max atom move = 0.5 1.84648e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7973 | 1.7973 | 1.7973 | 0.0 | 84.01 Neigh | 0.052538 | 0.052538 | 0.052538 | 0.0 | 2.46 Comm | 0.081895 | 0.081895 | 0.081895 | 0.0 | 3.83 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0021563 | 0.0021563 | 0.0021563 | 0.0 | 0.10 Other | | 0.2052 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54393 ave 54393 max 54393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54393 Ave neighs/atom = 468.905 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 : 1151924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151924 -20.711441 -20.711441 -34.999638 18.636885 -20.867639 -102.76816 -20.711441 0 1152000 -20.712096 -20.712096 -0.22075634 0.28663415 0.71776468 -1.6666679 -20.712096 0 1152100 -20.712105 -20.712105 -0.12729625 -0.26751211 -0.13135288 0.016976228 -20.712105 0 1152200 -20.712106 -20.712106 -0.027578711 -0.075282485 0.033267502 -0.040721152 -20.712106 0 1152300 -20.712106 -20.712106 0.025894604 0.032250488 0.039533351 0.0058999744 -20.712106 0 1152400 -20.712106 -20.712106 0.00017814244 0.00045941772 -6.1971112e-05 0.0001369807 -20.712106 0 1152500 -20.712106 -20.712106 -7.5363067e-05 -0.00017280004 5.7621149e-05 -0.00011091031 -20.712106 0 1152594 -20.712106 -20.712106 -1.5796192e-05 -1.2942517e-05 1.3190482e-06 -3.5765108e-05 -20.712106 0 Loop time of 2.00552 on 1 procs for 670 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7114407072 -20.7121055079 -20.7121055079 Force two-norm initial, final = 0.140487 5.75226e-08 Force max component initial, final = 0.130891 4.55553e-08 Final line search alpha, max atom move = 1 4.55553e-08 Iterations, force evaluations = 670 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6641 | 1.6641 | 1.6641 | 0.0 | 82.98 Neigh | 0.039564 | 0.039564 | 0.039564 | 0.0 | 1.97 Comm | 0.085419 | 0.085419 | 0.085419 | 0.0 | 4.26 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.04 Other | | 0.2156 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55037 ave 55037 max 55037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55037 Ave neighs/atom = 474.457 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 : 1152594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152594 -20.719635 -20.719635 -29.178181 19.66932 -21.446123 -85.75774 -20.719635 0 1152600 -20.719956 -20.719956 -4.14882 -5.3621136 -7.6022686 0.51792219 -20.719956 0 1152700 -20.720109 -20.720109 -0.17472937 0.24322167 -0.5619679 -0.20544188 -20.720109 0 1152800 -20.720109 -20.720109 0.31519404 -0.11921611 0.55496708 0.50983115 -20.720109 0 1152900 -20.720109 -20.720109 -0.0049292313 0.021611553 -0.040769241 0.0043699943 -20.720109 0 1152949 -20.720109 -20.720109 4.2391895e-06 2.5226613e-05 -3.3220274e-05 2.0711229e-05 -20.720109 0 Loop time of 1.06918 on 1 procs for 355 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7196349476 -20.7201091214 -20.7201091214 Force two-norm initial, final = 0.119412 1.48811e-06 Force max component initial, final = 0.10919 3.7146e-07 Final line search alpha, max atom move = 0.5 1.8573e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89062 | 0.89062 | 0.89062 | 0.0 | 83.30 Neigh | 0.035167 | 0.035167 | 0.035167 | 0.0 | 3.29 Comm | 0.052692 | 0.052692 | 0.052692 | 0.0 | 4.93 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.04 Other | | 0.09016 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54437 ave 54437 max 54437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54437 Ave neighs/atom = 469.284 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 : 1152949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152949 -20.724653 -20.724653 -17.585759 19.682709 -20.136014 -52.303972 -20.724653 0 1153000 -20.724827 -20.724827 0.90969552 -3.5711343 5.6183062 0.68191463 -20.724827 0 1153100 -20.724835 -20.724835 -0.021751835 -0.32397372 -0.059580261 0.31829847 -20.724835 0 1153200 -20.724835 -20.724835 0.0035447793 -0.015277155 0.013509605 0.012401888 -20.724835 0 1153300 -20.724835 -20.724835 0.0032618649 0.0026000629 0.0055985977 0.001586934 -20.724835 0 1153400 -20.724835 -20.724835 0.0012139949 0.0013957312 0.0013413101 0.00090494351 -20.724835 0 1153500 -20.724835 -20.724835 -0.00097370804 -0.0013416417 -0.0015732216 -6.2608196e-06 -20.724835 0 1153573 -20.724835 -20.724835 3.3111896e-05 -0.00033685646 -0.00023237846 0.00066857061 -20.724835 0 Loop time of 1.86196 on 1 procs for 624 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.724652522 -20.7248349897 -20.7248349897 Force two-norm initial, final = 0.0780461 1.0269e-06 Force max component initial, final = 0.0665775 8.51061e-07 Final line search alpha, max atom move = 1 8.51061e-07 Iterations, force evaluations = 624 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5729 | 1.5729 | 1.5729 | 0.0 | 84.48 Neigh | 0.058587 | 0.058587 | 0.058587 | 0.0 | 3.15 Comm | 0.058251 | 0.058251 | 0.058251 | 0.0 | 3.13 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.04 Other | | 0.1713 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54477 ave 54477 max 54477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54477 Ave neighs/atom = 469.629 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 : 1153573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153573 -20.7247 -20.7247 0.93736319 18.832554 -16.599918 0.57945373 -20.7247 0 1153600 -20.724718 -20.724718 0.14500878 -1.9355659 1.8945866 0.47600564 -20.724718 0 1153700 -20.724719 -20.724719 -0.35971332 -0.39461534 -0.15051675 -0.53400787 -20.724719 0 1153800 -20.724719 -20.724719 -0.086243501 -0.085705352 -0.13471986 -0.038305294 -20.724719 0 1153900 -20.724719 -20.724719 -0.084374791 -0.14304596 -0.014903971 -0.095174444 -20.724719 0 1154000 -20.72472 -20.72472 0.0060209004 0.008794274 0.0073035017 0.0019649255 -20.72472 0 1154100 -20.72472 -20.72472 -0.0024987068 -0.0075581454 -0.0001031215 0.00016514659 -20.72472 0 1154200 -20.72472 -20.72472 -3.5560339e-05 8.2075423e-06 3.9893598e-05 -0.00015478216 -20.72472 0 1154279 -20.72472 -20.72472 -1.4873451e-08 -7.7464385e-07 -3.7547585e-08 7.6757108e-07 -20.72472 0 Loop time of 1.99736 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7247002253 -20.7247195893 -20.7247195893 Force two-norm initial, final = 0.0325413 3.20899e-08 Force max component initial, final = 0.0239682 9.09222e-09 Final line search alpha, max atom move = 0.5 4.54611e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7476 | 1.7476 | 1.7476 | 0.0 | 87.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049014 | 0.049014 | 0.049014 | 0.0 | 2.45 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.04 Other | | 0.1998 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54505 ave 54505 max 54505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54505 Ave neighs/atom = 469.871 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 : 1154279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154279 -20.718988 -20.718988 22.166937 15.235816 -11.256558 62.521554 -20.718988 0 1154300 -20.719198 -20.719198 -2.518201 -3.6811917 -1.506152 -2.3672594 -20.719198 0 1154400 -20.719227 -20.719227 -0.41673066 -1.0537028 -0.57247337 0.37598416 -20.719227 0 1154500 -20.719228 -20.719228 -0.25981185 -0.16066287 -0.1738401 -0.44493258 -20.719228 0 1154600 -20.719228 -20.719228 0.0053604924 0.012506348 -0.0011928176 0.0047679471 -20.719228 0 1154700 -20.719228 -20.719228 5.9466323e-05 -0.00072303459 -0.0012217493 0.0021231829 -20.719228 0 1154736 -20.719228 -20.719228 -3.8516693e-06 6.7140091e-05 2.4846506e-05 -0.0001035416 -20.719228 0 Loop time of 1.3265 on 1 procs for 457 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7189876041 -20.719227816 -20.719227816 Force two-norm initial, final = 0.0864717 2.15726e-07 Force max component initial, final = 0.0795717 1.31773e-07 Final line search alpha, max atom move = 1 1.31773e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1315 | 1.1315 | 1.1315 | 0.0 | 85.30 Neigh | 0.01813 | 0.01813 | 0.01813 | 0.0 | 1.37 Comm | 0.036343 | 0.036343 | 0.036343 | 0.0 | 2.74 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.011524 | 0.011524 | 0.011524 | 0.0 | 0.87 Other | | 0.1289 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54484 ave 54484 max 54484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54484 Ave neighs/atom = 469.69 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 : 1154736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154736 -20.70843 -20.70843 42.032711 10.292453 -5.2052454 121.01093 -20.70843 0 1154800 -20.70921 -20.70921 -6.1579228 1.9124537 -4.8510679 -15.535154 -20.70921 0 1154900 -20.709224 -20.709224 0.76092449 1.043801 -0.13270936 1.3716818 -20.709224 0 1155000 -20.709224 -20.709224 -0.28068243 -0.058704077 0.041753216 -0.82509642 -20.709224 0 1155100 -20.709224 -20.709224 -0.013383244 -0.018974209 -0.0086321327 -0.01254339 -20.709224 0 1155155 -20.709224 -20.709224 0.00028874912 -0.0014881941 0.00064664045 0.001707801 -20.709224 0 Loop time of 1.29631 on 1 procs for 419 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7084298755 -20.7092242354 -20.7092242354 Force two-norm initial, final = 0.160887 3.6802e-06 Force max component initial, final = 0.154039 2.17376e-06 Final line search alpha, max atom move = 1 2.17376e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1132 | 1.1132 | 1.1132 | 0.0 | 85.87 Neigh | 0.054771 | 0.054771 | 0.054771 | 0.0 | 4.23 Comm | 0.04037 | 0.04037 | 0.04037 | 0.0 | 3.11 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.03 Other | | 0.08745 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54473 ave 54473 max 54473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54473 Ave neighs/atom = 469.595 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 : 1155155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155155 -20.695115 -20.695115 54.849684 3.8456529 0.18510884 160.51829 -20.695115 0 1155200 -20.696387 -20.696387 5.3195311 -2.6204428 7.2865449 11.292491 -20.696387 0 1155300 -20.696448 -20.696448 0.65147595 0.74231885 0.42174794 0.79036107 -20.696448 0 1155400 -20.696449 -20.696449 -0.089303118 -0.23900214 0.089666417 -0.11857363 -20.696449 0 1155500 -20.696449 -20.696449 -0.085271026 -0.10306856 -0.040334042 -0.11241047 -20.696449 0 1155600 -20.696449 -20.696449 -0.022196097 -0.04170531 -0.037631173 0.012748193 -20.696449 0 1155677 -20.696449 -20.696449 -4.4214316e-05 -0.00072191913 -3.1759692e-05 0.00062103588 -20.696449 0 Loop time of 1.57217 on 1 procs for 522 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6951147479 -20.6964487754 -20.6964487754 Force two-norm initial, final = 0.212503 1.21852e-06 Force max component initial, final = 0.204398 9.19782e-07 Final line search alpha, max atom move = 1 9.19782e-07 Iterations, force evaluations = 522 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.321 | 1.321 | 1.321 | 0.0 | 84.02 Neigh | 0.040968 | 0.040968 | 0.040968 | 0.0 | 2.61 Comm | 0.044319 | 0.044319 | 0.044319 | 0.0 | 2.82 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.04 Other | | 0.1652 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54477 ave 54477 max 54477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54477 Ave neighs/atom = 469.629 Neighbor list builds = 35 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155677 -20.681058 -20.681058 60.163762 -1.984625 3.1665394 179.30937 -20.681058 0 1155700 -20.682506 -20.682506 2.5236625 1.7659768 2.020467 3.7845437 -20.682506 0 1155800 -20.682664 -20.682664 -0.22689686 -0.51451894 -1.2241646 1.0579929 -20.682664 0 1155900 -20.682665 -20.682665 0.31515972 0.38742143 0.50511488 0.052942836 -20.682665 0 1156000 -20.682666 -20.682666 -0.20347724 -0.28702724 -0.3770053 0.053600809 -20.682666 0 1156100 -20.682666 -20.682666 -0.021940619 -0.011865059 -0.02311958 -0.030837218 -20.682666 0 1156200 -20.682666 -20.682666 -0.00024690215 0.00010522848 -0.00091305051 6.7115579e-05 -20.682666 0 1156231 -20.682666 -20.682666 0.00047105744 0.00058713307 -0.0026888867 0.003514926 -20.682666 0 Loop time of 1.70418 on 1 procs for 554 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.681057713 -20.6826657761 -20.6826657761 Force two-norm initial, final = 0.237236 5.72532e-06 Force max component initial, final = 0.228428 4.47747e-06 Final line search alpha, max atom move = 1 4.47747e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3721 | 1.3721 | 1.3721 | 0.0 | 80.51 Neigh | 0.095869 | 0.095869 | 0.095869 | 0.0 | 5.63 Comm | 0.079947 | 0.079947 | 0.079947 | 0.0 | 4.69 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.04 Other | | 0.1555 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54481 ave 54481 max 54481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54481 Ave neighs/atom = 469.664 Neighbor list builds = 35 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156231 -20.667575 -20.667575 59.96259 -5.9582516 4.9667422 180.87928 -20.667575 0 1156300 -20.669132 -20.669132 -0.77707818 0.056151258 1.3921016 -3.7794874 -20.669132 0 1156400 -20.669168 -20.669168 0.30720821 0.46993852 0.10358934 0.34809677 -20.669168 0 1156500 -20.669169 -20.669169 -0.032450167 -0.065844796 -0.0092052635 -0.022300443 -20.669169 0 1156600 -20.669169 -20.669169 0.059613595 0.052462159 0.01684452 0.10953411 -20.669169 0 1156700 -20.669169 -20.669169 0.0017671382 -4.6842905e-05 0.0018487532 0.0034995044 -20.669169 0 1156800 -20.669169 -20.669169 0.00039130025 0.0019167804 -0.00047483722 -0.00026804239 -20.669169 0 1156900 -20.669169 -20.669169 0.00064758327 0.001016797 -9.4795713e-06 0.00093543234 -20.669169 0 1156937 -20.669169 -20.669169 -1.0723143e-07 1.569445e-05 1.1082679e-06 -1.7124412e-05 -20.669169 0 Loop time of 2.10483 on 1 procs for 706 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6675748532 -20.6691687617 -20.6691687617 Force two-norm initial, final = 0.239307 2.43535e-07 Force max component initial, final = 0.230544 5.48248e-08 Final line search alpha, max atom move = 0.5 2.74124e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7186 | 1.7186 | 1.7186 | 0.0 | 81.65 Neigh | 0.076367 | 0.076367 | 0.076367 | 0.0 | 3.63 Comm | 0.10385 | 0.10385 | 0.10385 | 0.0 | 4.93 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.04 Other | | 0.2051 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54439 ave 54439 max 54439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54439 Ave neighs/atom = 469.302 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 : 1156937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156937 -20.655352 -20.655352 55.698981 -8.5284474 5.5313135 170.09408 -20.655352 0 1157000 -20.65671 -20.65671 4.2045931 7.0584168 -1.3179823 6.8733449 -20.65671 0 1157100 -20.656749 -20.656749 0.043061542 -0.8008185 0.37827799 0.55172514 -20.656749 0 1157200 -20.656749 -20.656749 0.30584438 0.072905356 0.37952888 0.46509892 -20.656749 0 1157300 -20.656749 -20.656749 -0.0039147976 -0.045336086 -0.032987673 0.066579366 -20.656749 0 1157400 -20.656749 -20.656749 0.028074377 0.024542902 0.050297125 0.0093831031 -20.656749 0 1157500 -20.656749 -20.656749 0.0051285172 0.0077725511 -0.0072195264 0.014832527 -20.656749 0 1157600 -20.656749 -20.656749 0.02170293 0.041973425 0.0065744721 0.016560893 -20.656749 0 1157700 -20.656749 -20.656749 0.00087381733 -0.00046614819 0.0037589269 -0.00067132671 -20.656749 0 1157800 -20.656749 -20.656749 6.508562e-05 0.0027188883 -0.0031973533 0.00067372178 -20.656749 0 1157900 -20.656749 -20.656749 -0.00029557587 -0.00087283718 0.00022454937 -0.0002384398 -20.656749 0 1157994 -20.656749 -20.656749 -6.5297485e-07 1.7015263e-06 -7.0649794e-06 3.4045285e-06 -20.656749 0 Loop time of 3.15748 on 1 procs for 1057 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6553522248 -20.656749046 -20.656749046 Force two-norm initial, final = 0.225104 2.88673e-07 Force max component initial, final = 0.21691 6.94647e-08 Final line search alpha, max atom move = 0.5 3.47324e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5817 | 2.5817 | 2.5817 | 0.0 | 81.77 Neigh | 0.097562 | 0.097562 | 0.097562 | 0.0 | 3.09 Comm | 0.12313 | 0.12313 | 0.12313 | 0.0 | 3.90 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.01 Modify | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 0.04 Other | | 0.3536 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54370 ave 54370 max 54370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54370 Ave neighs/atom = 468.707 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157994 -20.661354 -20.661354 -19.258295 -4.1904259 4.7580848 -58.342545 -20.661354 0 1158000 -20.661485 -20.661485 -0.25482043 -5.3091053 3.031882 1.5127619 -20.661485 0 1158100 -20.661542 -20.661542 0.18082451 1.3935899 0.83690208 -1.6880184 -20.661542 0 1158200 -20.661546 -20.661546 -0.72005881 -0.50432638 -1.1893789 -0.46647118 -20.661546 0 1158300 -20.661547 -20.661547 -0.31991821 -0.86001373 -0.22616343 0.12642253 -20.661547 0 1158400 -20.661547 -20.661547 -0.032812173 0.031172074 -0.1026303 -0.026978289 -20.661547 0 1158500 -20.661547 -20.661547 -0.0092761383 -0.0019699284 -0.0092047508 -0.016653736 -20.661547 0 1158591 -20.661547 -20.661547 0.00096858913 0.0024787663 0.0022704169 -0.0018434159 -20.661547 0 Loop time of 1.82447 on 1 procs for 597 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6613535544 -20.6615470774 -20.6615470774 Force two-norm initial, final = 0.0774465 5.5083e-06 Force max component initial, final = 0.0744375 3.162e-06 Final line search alpha, max atom move = 1 3.162e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4948 | 1.4948 | 1.4948 | 0.0 | 81.93 Neigh | 0.070459 | 0.070459 | 0.070459 | 0.0 | 3.86 Comm | 0.08827 | 0.08827 | 0.08827 | 0.0 | 4.84 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.04 Other | | 0.1702 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54342 ave 54342 max 54342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54342 Ave neighs/atom = 468.466 Neighbor list builds = 23 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 : 1158591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158591 -20.649524 -20.649524 48.666997 -11.056826 6.6739411 150.38388 -20.649524 0 1158600 -20.650357 -20.650357 -3.2056284 30.772058 -92.338107 51.949164 -20.650357 0 1158700 -20.65062 -20.65062 0.47039816 0.12677541 1.3250675 -0.040648388 -20.65062 0 1158800 -20.650621 -20.650621 -0.035000519 0.40864881 -0.21398094 -0.29966943 -20.650621 0 1158900 -20.650621 -20.650621 -0.25180864 -0.38024158 0.21289174 -0.58807607 -20.650621 0 1159000 -20.650621 -20.650621 0.017733766 0.013322298 -0.00080297905 0.040681979 -20.650621 0 1159100 -20.650621 -20.650621 0.0025749646 0.0025738801 0.0036554264 0.0014955873 -20.650621 0 1159200 -20.650621 -20.650621 2.0069403e-06 0.00037172083 4.1363361e-05 -0.00040706337 -20.650621 0 1159297 -20.650621 -20.650621 -7.2473194e-08 -1.1294018e-07 -4.8294975e-08 -5.6184427e-08 -20.650621 0 Loop time of 2.16544 on 1 procs for 706 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6495235935 -20.6506213248 -20.6506213248 Force two-norm initial, final = 0.199315 5.93811e-09 Force max component initial, final = 0.191832 1.58383e-09 Final line search alpha, max atom move = 0.5 7.91917e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.828 | 1.828 | 1.828 | 0.0 | 84.41 Neigh | 0.090769 | 0.090769 | 0.090769 | 0.0 | 4.19 Comm | 0.061782 | 0.061782 | 0.061782 | 0.0 | 2.85 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.04 Other | | 0.184 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54302 ave 54302 max 54302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54302 Ave neighs/atom = 468.121 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 : 1159297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159297 -20.640463 -20.640463 41.572762 -10.75665 5.9312293 129.54371 -20.640463 0 1159300 -20.640566 -20.640566 45.693994 18.167684 10.742762 108.17154 -20.640566 0 1159400 -20.641281 -20.641281 -3.6347651 1.7889649 -7.1685797 -5.5246805 -20.641281 0 1159500 -20.641285 -20.641285 -0.017278508 0.21611512 -0.18749271 -0.080457933 -20.641285 0 1159600 -20.641286 -20.641286 0.14624312 0.17830329 0.25094999 0.0094760873 -20.641286 0 1159700 -20.641286 -20.641286 -0.0064209802 -0.0079028865 -0.0066898889 -0.0046701653 -20.641286 0 1159783 -20.641286 -20.641286 -1.2471768e-05 4.7341668e-05 -2.2530732e-05 -6.2226241e-05 -20.641286 0 Loop time of 1.47028 on 1 procs for 486 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6404629208 -20.6412857442 -20.6412857442 Force two-norm initial, final = 0.171813 3.15661e-07 Force max component initial, final = 0.165323 7.94117e-08 Final line search alpha, max atom move = 0.5 3.97059e-08 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1806 | 1.1806 | 1.1806 | 0.0 | 80.30 Neigh | 0.064824 | 0.064824 | 0.064824 | 0.0 | 4.41 Comm | 0.061333 | 0.061333 | 0.061333 | 0.0 | 4.17 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.04 Other | | 0.1628 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54266 ave 54266 max 54266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54266 Ave neighs/atom = 467.81 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 : 1159783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159783 -20.633025 -20.633025 34.293519 -9.7960372 5.3503473 107.32625 -20.633025 0 1159800 -20.633522 -20.633522 14.828147 9.6670438 15.548395 19.269002 -20.633522 0 1159900 -20.633591 -20.633591 0.15872582 -1.4903019 2.0498364 -0.083357024 -20.633591 0 1160000 -20.633594 -20.633594 0.037375591 -0.20848813 0.093892304 0.2267226 -20.633594 0 1160100 -20.633594 -20.633594 0.029498593 0.11196669 -0.076414076 0.052943164 -20.633594 0 1160200 -20.633594 -20.633594 0.010559724 0.058378837 0.02404068 -0.050740345 -20.633594 0 1160300 -20.633594 -20.633594 -0.020622069 -0.043982463 -0.035390862 0.017507117 -20.633594 0 1160400 -20.633594 -20.633594 -0.010798531 0.00036980932 -0.0038751959 -0.028890208 -20.633594 0 1160500 -20.633594 -20.633594 0.0097320184 0.0081761964 0.012790722 0.0082291367 -20.633594 0 1160600 -20.633594 -20.633594 0.00012916892 -0.00018796643 0.00022500522 0.00035046798 -20.633594 0 1160700 -20.633594 -20.633594 -7.7767707e-06 -1.1091744e-05 -6.3041926e-06 -5.9343755e-06 -20.633594 0 1160800 -20.633594 -20.633594 -8.1219315e-07 -1.4501921e-06 1.6453421e-06 -2.6317294e-06 -20.633594 0 1160855 -20.633594 -20.633594 -6.9500574e-09 3.7834087e-08 -2.9923806e-08 -2.8760454e-08 -20.633594 0 Loop time of 3.15019 on 1 procs for 1072 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6330251434 -20.6335944135 -20.6335944135 Force two-norm initial, final = 0.14244 2.85465e-10 Force max component initial, final = 0.137023 5.58141e-11 Final line search alpha, max atom move = 0.5 2.79071e-11 Iterations, force evaluations = 1072 2143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4997 | 2.4997 | 2.4997 | 0.0 | 79.35 Neigh | 0.10465 | 0.10465 | 0.10465 | 0.0 | 3.32 Comm | 0.1229 | 0.1229 | 0.1229 | 0.0 | 3.90 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.04 Other | | 0.4216 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54274 ave 54274 max 54274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54274 Ave neighs/atom = 467.879 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 : 1160855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160855 -20.627184 -20.627184 26.87417 -8.2238456 4.1572077 84.689147 -20.627184 0 1160900 -20.627529 -20.627529 -0.78250971 -2.3637885 0.51373909 -0.49747969 -20.627529 0 1161000 -20.627543 -20.627543 -0.024509182 -0.16775953 0.037036215 0.057195771 -20.627543 0 1161100 -20.627543 -20.627543 -0.041395453 0.0067402831 -0.083162504 -0.047764138 -20.627543 0 1161200 -20.627543 -20.627543 0.015236458 0.060085948 -0.019884793 0.0055082174 -20.627543 0 1161300 -20.627543 -20.627543 0.00062740127 0.00070955955 -0.0006391588 0.0018118031 -20.627543 0 1161329 -20.627543 -20.627543 -0.00015528583 -8.8765293e-05 -0.00029099337 -8.6098835e-05 -20.627543 0 Loop time of 1.50553 on 1 procs for 474 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6271838728 -20.6275426539 -20.6275426539 Force two-norm initial, final = 0.112431 7.04574e-07 Force max component initial, final = 0.108159 3.71726e-07 Final line search alpha, max atom move = 1 3.71726e-07 Iterations, force evaluations = 474 947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1887 | 1.1887 | 1.1887 | 0.0 | 78.96 Neigh | 0.066945 | 0.066945 | 0.066945 | 0.0 | 4.45 Comm | 0.041246 | 0.041246 | 0.041246 | 0.0 | 2.74 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.04 Other | | 0.2079 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54238 ave 54238 max 54238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54238 Ave neighs/atom = 467.569 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 : 1161329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161329 -20.6229 -20.6229 19.559993 -6.2918474 2.7885712 62.183254 -20.6229 0 1161400 -20.623088 -20.623088 -0.049597374 0.038551156 1.4524052 -1.6397485 -20.623088 0 1161500 -20.623096 -20.623096 0.52565748 0.98804258 0.38893948 0.19999038 -20.623096 0 1161600 -20.623096 -20.623096 -0.12700446 -0.18049629 -0.1875556 -0.012961488 -20.623096 0 1161700 -20.623096 -20.623096 0.016599623 0.09418256 -0.016086732 -0.02829696 -20.623096 0 1161800 -20.623096 -20.623096 -0.0037802785 -0.0022089398 -0.0057035529 -0.0034283429 -20.623096 0 1161900 -20.623096 -20.623096 -7.0884061e-05 -9.1492448e-05 -6.7940099e-05 -5.3219637e-05 -20.623096 0 1161935 -20.623096 -20.623096 1.4231649e-05 5.4207805e-05 -4.9024658e-05 3.7511801e-05 -20.623096 0 Loop time of 1.80062 on 1 procs for 606 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6228995618 -20.6230961531 -20.6230961531 Force two-norm initial, final = 0.0825618 1.07814e-07 Force max component initial, final = 0.0794376 6.92644e-08 Final line search alpha, max atom move = 1 6.92644e-08 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4915 | 1.4915 | 1.4915 | 0.0 | 82.83 Neigh | 0.045547 | 0.045547 | 0.045547 | 0.0 | 2.53 Comm | 0.084214 | 0.084214 | 0.084214 | 0.0 | 4.68 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.04 Other | | 0.1785 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54225 ave 54225 max 54225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54225 Ave neighs/atom = 467.457 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 : 1161935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161935 -20.620135 -20.620135 12.608266 -4.3674212 1.8468757 40.345344 -20.620135 0 1162000 -20.620217 -20.620217 -0.91978417 -0.46438056 -1.6359147 -0.65905724 -20.620217 0 1162100 -20.620219 -20.620219 0.081229712 0.48459134 -0.022058523 -0.21884368 -20.620219 0 1162200 -20.620219 -20.620219 0.13751143 0.17430915 0.27893649 -0.040711339 -20.620219 0 1162300 -20.620219 -20.620219 0.17977431 0.139464 0.18993089 0.20992803 -20.620219 0 1162340 -20.620219 -20.620219 0.010083694 0.015307217 0.0063621721 0.0085816917 -20.620219 0 Loop time of 1.13897 on 1 procs for 405 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6201351439 -20.6202193068 -20.6202193068 Force two-norm initial, final = 0.0535995 2.66581e-05 Force max component initial, final = 0.0515506 1.95614e-05 Final line search alpha, max atom move = 1 1.95614e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97794 | 0.97794 | 0.97794 | 0.0 | 85.86 Neigh | 0.01495 | 0.01495 | 0.01495 | 0.0 | 1.31 Comm | 0.02117 | 0.02117 | 0.02117 | 0.0 | 1.86 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.04 Other | | 0.1243 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54237 ave 54237 max 54237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54237 Ave neighs/atom = 467.56 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 : 1162340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162340 -20.618857 -20.618857 5.9107407 -1.6253451 0.85953072 18.498036 -20.618857 0 1162400 -20.618877 -20.618877 0.006477816 0.00016605146 0.012822663 0.0064447336 -20.618877 0 1162500 -20.618877 -20.618877 0.093918334 0.18254336 -0.0018707097 0.10108236 -20.618877 0 1162600 -20.618877 -20.618877 0.0089813032 0.017739342 0.0042236095 0.0049809582 -20.618877 0 1162700 -20.618877 -20.618877 0.00036687095 0.00036636332 0.00031312904 0.00042112051 -20.618877 0 1162800 -20.618877 -20.618877 -1.8216506e-05 8.4419699e-05 -2.2389413e-05 -0.0001166798 -20.618877 0 1162900 -20.618877 -20.618877 2.719272e-07 -4.2079353e-08 -2.6264124e-06 3.4842734e-06 -20.618877 0 1162992 -20.618877 -20.618877 -3.4608258e-08 -5.9075595e-08 -5.7707128e-08 1.295795e-08 -20.618877 0 Loop time of 1.92192 on 1 procs for 652 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6188568252 -20.6188768546 -20.6188768546 Force two-norm initial, final = 0.0246083 1.13035e-10 Force max component initial, final = 0.0236387 7.5498e-11 Final line search alpha, max atom move = 1 7.5498e-11 Iterations, force evaluations = 652 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.628 | 1.628 | 1.628 | 0.0 | 84.71 Neigh | 0.0040281 | 0.0040281 | 0.0040281 | 0.0 | 0.21 Comm | 0.084876 | 0.084876 | 0.084876 | 0.0 | 4.42 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.04 Other | | 0.2041 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54242 ave 54242 max 54242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54242 Ave neighs/atom = 467.603 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 : 1162992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162992 -20.619056 -20.619056 -0.47618479 0.68347667 0.045450241 -2.1574813 -20.619056 0 1163000 -20.619057 -20.619057 -0.58591365 -1.164564 1.3233955 -1.9165724 -20.619057 0 1163100 -20.619058 -20.619058 0.028812965 0.006563341 0.010094963 0.069780592 -20.619058 0 1163200 -20.619058 -20.619058 -0.00020204308 -0.0012721841 -0.00046982869 0.0011358836 -20.619058 0 1163300 -20.619058 -20.619058 -0.00060636961 -0.00032480351 -0.00027007564 -0.0012242297 -20.619058 0 1163400 -20.619058 -20.619058 -1.6355351e-06 -8.9026242e-07 -1.3565881e-07 -3.8806841e-06 -20.619058 0 1163500 -20.619058 -20.619058 2.2356872e-07 1.6493123e-08 2.186301e-07 4.3558293e-07 -20.619058 0 1163543 -20.619058 -20.619058 -7.5140342e-10 -9.1991456e-11 7.9046893e-10 -2.9526877e-09 -20.619058 0 Loop time of 1.61026 on 1 procs for 551 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6190556972 -20.6190576962 -20.6190576962 Force two-norm initial, final = 0.00353589 7.63128e-12 Force max component initial, final = 0.00275723 3.7735e-12 Final line search alpha, max atom move = 1 3.7735e-12 Iterations, force evaluations = 551 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3962 | 1.3962 | 1.3962 | 0.0 | 86.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037943 | 0.037943 | 0.037943 | 0.0 | 2.36 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.04 Other | | 0.1753 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54259 ave 54259 max 54259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54259 Ave neighs/atom = 467.75 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 : 1163543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163543 -20.620732 -20.620732 -7.2724417 2.1814437 -1.0899112 -22.908857 -20.620732 0 1163600 -20.620761 -20.620761 0.028840555 -0.15890336 -0.22774157 0.47316659 -20.620761 0 1163700 -20.620761 -20.620761 0.45471613 0.91681239 0.14574216 0.30159386 -20.620761 0 1163800 -20.620762 -20.620762 0.0044561535 0.00088047735 0.034561393 -0.02207341 -20.620762 0 1163900 -20.620762 -20.620762 -9.4502812e-05 -0.0098634524 -0.0019046408 0.011484585 -20.620762 0 1164000 -20.620762 -20.620762 0.0045565051 -0.0025746044 0.0031044242 0.013139695 -20.620762 0 1164100 -20.620762 -20.620762 -0.0024113366 -0.008803024 -0.0042897255 0.0058587398 -20.620762 0 1164169 -20.620762 -20.620762 0.0029191332 0.0083214573 -0.0047453473 0.0051812896 -20.620762 0 Loop time of 1.87592 on 1 procs for 626 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6207319955 -20.6207616139 -20.6207616139 Force two-norm initial, final = 0.0304251 1.4406e-05 Force max component initial, final = 0.029277 1.06337e-05 Final line search alpha, max atom move = 1 1.06337e-05 Iterations, force evaluations = 626 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5745 | 1.5745 | 1.5745 | 0.0 | 83.93 Neigh | 0.043687 | 0.043687 | 0.043687 | 0.0 | 2.33 Comm | 0.060591 | 0.060591 | 0.060591 | 0.0 | 3.23 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.04 Other | | 0.1963 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54246 ave 54246 max 54246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54246 Ave neighs/atom = 467.638 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 : 1164169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164169 -20.623903 -20.623903 -13.079435 4.8574978 -1.7030532 -42.392748 -20.623903 0 1164200 -20.623996 -20.623996 -3.530143 -3.7340458 -3.9135761 -2.9428071 -20.623996 0 1164300 -20.624003 -20.624003 0.062060817 0.12762126 0.053623394 0.0049377922 -20.624003 0 1164400 -20.624004 -20.624004 0.0096786809 0.0017476797 0.014432992 0.012855371 -20.624004 0 1164500 -20.624004 -20.624004 1.533091e-05 5.0597389e-05 -2.8728256e-05 2.4123596e-05 -20.624004 0 1164600 -20.624004 -20.624004 -7.7650535e-06 -1.3433857e-05 -4.7396684e-06 -5.1216355e-06 -20.624004 0 1164673 -20.624004 -20.624004 3.6469581e-10 2.7677246e-08 9.0421819e-08 -1.1700498e-07 -20.624004 0 Loop time of 1.49886 on 1 procs for 504 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6239028143 -20.624003504 -20.624003504 Force two-norm initial, final = 0.0563556 2.19911e-10 Force max component initial, final = 0.0541727 1.49518e-10 Final line search alpha, max atom move = 1 1.49518e-10 Iterations, force evaluations = 504 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3339 | 1.3339 | 1.3339 | 0.0 | 89.00 Neigh | 0.018627 | 0.018627 | 0.018627 | 0.0 | 1.24 Comm | 0.043003 | 0.043003 | 0.043003 | 0.0 | 2.87 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.04 Other | | 0.1026 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54234 ave 54234 max 54234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54234 Ave neighs/atom = 467.534 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 : 1164673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164673 -20.628599 -20.628599 -19.571362 5.8573425 -2.7365604 -61.834867 -20.628599 0 1164700 -20.628787 -20.628787 -5.208145 -6.4714595 -7.4338322 -1.7191433 -20.628787 0 1164800 -20.628814 -20.628814 -0.35543995 -0.65414465 0.80807894 -1.2202541 -20.628814 0 1164900 -20.628815 -20.628815 -0.055940781 -0.035615334 -0.23686799 0.10466099 -20.628815 0 1165000 -20.628815 -20.628815 0.12129399 0.042847059 0.27638178 0.044653146 -20.628815 0 1165067 -20.628815 -20.628815 -0.0037315096 -0.0035603126 -0.0036294358 -0.0040047803 -20.628815 0 Loop time of 1.2339 on 1 procs for 394 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6285985918 -20.6288146874 -20.6288146874 Force two-norm initial, final = 0.0820331 1.33499e-05 Force max component initial, final = 0.0790058 5.11686e-06 Final line search alpha, max atom move = 1 5.11686e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0539 | 1.0539 | 1.0539 | 0.0 | 85.41 Neigh | 0.043376 | 0.043376 | 0.043376 | 0.0 | 3.52 Comm | 0.045278 | 0.045278 | 0.045278 | 0.0 | 3.67 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.04 Other | | 0.09075 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54267 ave 54267 max 54267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54267 Ave neighs/atom = 467.819 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 : 1165067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165067 -20.634861 -20.634861 -25.693901 7.1381445 -3.6604845 -80.559363 -20.634861 0 1165100 -20.63521 -20.63521 0.8481873 0.095264032 0.62188212 1.8274157 -20.63521 0 1165200 -20.635234 -20.635234 0.14894951 0.91540625 0.29817987 -0.76673758 -20.635234 0 1165300 -20.635235 -20.635235 -0.015446032 -0.041201931 -0.03282623 0.027690067 -20.635235 0 1165400 -20.635235 -20.635235 0.00037662451 0.0050572768 0.0028082478 -0.0067356511 -20.635235 0 1165500 -20.635235 -20.635235 -0.0032911384 -0.0023089167 -0.0017995815 -0.0057649169 -20.635235 0 1165554 -20.635235 -20.635235 0.0096073261 0.0089758929 0.0061312745 0.013714811 -20.635235 0 Loop time of 1.53889 on 1 procs for 487 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.634861234 -20.6352347785 -20.6352347785 Force two-norm initial, final = 0.106827 2.24999e-05 Force max component initial, final = 0.102907 1.75195e-05 Final line search alpha, max atom move = 1 1.75195e-05 Iterations, force evaluations = 487 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2314 | 1.2314 | 1.2314 | 0.0 | 80.02 Neigh | 0.067851 | 0.067851 | 0.067851 | 0.0 | 4.41 Comm | 0.066166 | 0.066166 | 0.066166 | 0.0 | 4.30 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.04 Other | | 0.1728 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54292 ave 54292 max 54292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54292 Ave neighs/atom = 468.034 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 : 1165554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165554 -20.642727 -20.642727 -31.901648 7.9905502 -4.904843 -98.790652 -20.642727 0 1165600 -20.643274 -20.643274 2.6689327 8.416198 -5.0908428 4.6814429 -20.643274 0 1165700 -20.643297 -20.643297 -0.051906899 -0.11730275 0.0014835455 -0.039901492 -20.643297 0 1165800 -20.643297 -20.643297 -0.0046826415 -0.005834349 0.0079493476 -0.016162923 -20.643297 0 1165900 -20.643297 -20.643297 -0.0029176966 -0.0025260136 -0.0017270047 -0.0045000715 -20.643297 0 1165909 -20.643297 -20.643297 -1.636695e-06 -2.2032013e-06 -9.6279884e-06 6.9211047e-06 -20.643297 0 Loop time of 1.07342 on 1 procs for 355 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6427265831 -20.6432969308 -20.6432969308 Force two-norm initial, final = 0.130936 4.60025e-07 Force max component initial, final = 0.12616 8.92238e-08 Final line search alpha, max atom move = 0.5 4.46119e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86374 | 0.86374 | 0.86374 | 0.0 | 80.47 Neigh | 0.044182 | 0.044182 | 0.044182 | 0.0 | 4.12 Comm | 0.025652 | 0.025652 | 0.025652 | 0.0 | 2.39 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.04 Other | | 0.1393 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54294 ave 54294 max 54294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54294 Ave neighs/atom = 468.052 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165909 -20.652203 -20.652203 -37.636922 8.5780548 -5.7031911 -115.78563 -20.652203 0 1166000 -20.652995 -20.652995 0.78717986 0.51766506 0.15504196 1.6888326 -20.652995 0 1166100 -20.652999 -20.652999 0.29837468 0.76004679 0.67216281 -0.53708555 -20.652999 0 1166200 -20.653 -20.653 -0.62805774 -0.67936601 -1.0885915 -0.11621571 -20.653 0 1166300 -20.653 -20.653 -0.005547963 -0.016470362 0.050507424 -0.050680951 -20.653 0 1166400 -20.653 -20.653 -8.3070761e-05 0.0030310385 0.0013374678 -0.0046177185 -20.653 0 1166500 -20.653 -20.653 0.00054302477 0.0079190123 -0.0033834117 -0.0029065263 -20.653 0 1166533 -20.653 -20.653 -0.0019461032 -0.0026407065 -0.002510393 -0.00068721 -20.653 0 Loop time of 1.88941 on 1 procs for 624 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6522034484 -20.6530001909 -20.6530001909 Force two-norm initial, final = 0.153378 6.00322e-06 Force max component initial, final = 0.147811 3.36952e-06 Final line search alpha, max atom move = 1 3.36952e-06 Iterations, force evaluations = 624 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5374 | 1.5374 | 1.5374 | 0.0 | 81.37 Neigh | 0.080665 | 0.080665 | 0.080665 | 0.0 | 4.27 Comm | 0.082938 | 0.082938 | 0.082938 | 0.0 | 4.39 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.04 Other | | 0.1875 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54349 ave 54349 max 54349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54349 Ave neighs/atom = 468.526 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 : 1166533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166533 -20.663223 -20.663223 -42.313097 8.5095804 -5.7852555 -129.66361 -20.663223 0 1166600 -20.664218 -20.664218 -1.2731491 0.63851028 -4.399113 -0.058844644 -20.664218 0 1166700 -20.664249 -20.664249 1.6080891 0.91212154 1.433822 2.4783239 -20.664249 0 1166800 -20.66425 -20.66425 -0.034491643 -0.058289163 0.0089833099 -0.054169075 -20.66425 0 1166900 -20.66425 -20.66425 -0.001633184 -0.0043657584 -0.0073830014 0.0068492079 -20.66425 0 1167000 -20.66425 -20.66425 -0.00023704012 -0.00014807369 -0.00018481656 -0.00037823011 -20.66425 0 1167062 -20.66425 -20.66425 6.6123337e-05 3.1983386e-05 1.4410031e-05 0.00015197659 -20.66425 0 Loop time of 1.58896 on 1 procs for 529 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6632233853 -20.6642496252 -20.6642496252 Force two-norm initial, final = 0.171708 2.21708e-07 Force max component initial, final = 0.165459 1.93937e-07 Final line search alpha, max atom move = 1 1.93937e-07 Iterations, force evaluations = 529 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2341 | 1.2341 | 1.2341 | 0.0 | 77.67 Neigh | 0.084751 | 0.084751 | 0.084751 | 0.0 | 5.33 Comm | 0.062181 | 0.062181 | 0.062181 | 0.0 | 3.91 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.04 Other | | 0.2073 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54377 ave 54377 max 54377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54377 Ave neighs/atom = 468.767 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167062 -20.675535 -20.675535 -45.877517 7.3208846 -5.7787436 -139.17469 -20.675535 0 1167100 -20.676682 -20.676682 18.95998 9.2358923 23.408458 24.235589 -20.676682 0 1167200 -20.676751 -20.676751 0.70083915 2.8632541 -5.6815827 4.920846 -20.676751 0 1167300 -20.676753 -20.676753 0.059749215 -0.015448813 -0.072548204 0.26724466 -20.676753 0 1167400 -20.676753 -20.676753 -0.060381994 -0.1571925 0.078688678 -0.10264216 -20.676753 0 1167500 -20.676753 -20.676753 -0.0020709821 -0.00086218809 0.055727003 -0.061077762 -20.676753 0 1167600 -20.676753 -20.676753 0.0003587002 -0.00047668797 -0.0019605928 0.0035133814 -20.676753 0 1167670 -20.676753 -20.676753 9.1816828e-05 0.00013971958 6.7878405e-05 6.7852502e-05 -20.676753 0 Loop time of 1.84579 on 1 procs for 608 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6755353609 -20.6767531305 -20.6767531305 Force two-norm initial, final = 0.184272 2.29288e-07 Force max component initial, final = 0.177515 1.78104e-07 Final line search alpha, max atom move = 1 1.78104e-07 Iterations, force evaluations = 608 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4604 | 1.4604 | 1.4604 | 0.0 | 79.12 Neigh | 0.095396 | 0.095396 | 0.095396 | 0.0 | 5.17 Comm | 0.068738 | 0.068738 | 0.068738 | 0.0 | 3.72 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.04 Other | | 0.2205 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54413 ave 54413 max 54413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54413 Ave neighs/atom = 469.078 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 : 1167670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167670 -20.688614 -20.688614 -47.498828 5.377392 -5.1251554 -142.74872 -20.688614 0 1167700 -20.689775 -20.689775 -2.1706708 0.47502371 -15.811349 8.8243127 -20.689775 0 1167800 -20.689909 -20.689909 1.1248366 8.5273169 -2.1652656 -2.9875414 -20.689909 0 1167900 -20.689914 -20.689914 -0.42542642 -0.63345664 0.33910832 -0.98193095 -20.689914 0 1168000 -20.689914 -20.689914 0.18591806 -0.62721295 0.26923456 0.91573257 -20.689914 0 1168100 -20.689915 -20.689915 -0.13694956 -0.15900205 -0.13488373 -0.11696289 -20.689915 0 1168200 -20.689915 -20.689915 -0.0012711993 0.0036085619 -0.003696847 -0.0037253129 -20.689915 0 1168300 -20.689915 -20.689915 -9.7801725e-05 -0.00026208513 -0.00017543455 0.00014411451 -20.689915 0 1168377 -20.689915 -20.689915 -9.2243371e-09 -1.4073278e-08 -2.1902592e-07 2.0542619e-07 -20.689915 0 Loop time of 1.26669 on 1 procs for 707 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.688613897 -20.6899145458 -20.6899145458 Force two-norm initial, final = 0.188924 1.94894e-08 Force max component initial, final = 0.181984 4.94874e-09 Final line search alpha, max atom move = 0.5 2.47437e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0145 | 1.0145 | 1.0145 | 0.0 | 80.09 Neigh | 0.081193 | 0.081193 | 0.081193 | 0.0 | 6.41 Comm | 0.043055 | 0.043055 | 0.043055 | 0.0 | 3.40 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.06 Other | | 0.1271 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54489 ave 54489 max 54489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54489 Ave neighs/atom = 469.733 Neighbor list builds = 71 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 : 1168377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168377 -20.701481 -20.701481 -46.056437 1.8653902 -3.4369054 -136.5978 -20.701481 0 1168400 -20.702549 -20.702549 -21.128045 -10.904036 -20.111923 -32.368177 -20.702549 0 1168500 -20.702678 -20.702678 -0.0041548837 0.011707717 0.013487567 -0.037659935 -20.702678 0 1168600 -20.702678 -20.702678 0.20122552 0.19830391 0.1062999 0.29907275 -20.702678 0 1168700 -20.702678 -20.702678 -0.014505351 0.0067430363 -0.02576744 -0.024491649 -20.702678 0 1168800 -20.702678 -20.702678 0.10187504 0.16345619 0.039720542 0.10244839 -20.702678 0 1168900 -20.702678 -20.702678 0.0015530924 0.001766292 0.0011812746 0.0017117106 -20.702678 0 1169000 -20.702678 -20.702678 0.00017803024 -0.0015160573 0.0012761423 0.00077400573 -20.702678 0 1169100 -20.702678 -20.702678 -2.7514097e-05 -6.2245694e-05 -2.6456247e-05 6.159649e-06 -20.702678 0 1169200 -20.702678 -20.702678 4.5529783e-06 -2.3872314e-06 -1.3282294e-06 1.7374396e-05 -20.702678 0 1169300 -20.702678 -20.702678 4.0399835e-08 2.2439977e-08 -3.0932304e-09 1.0185276e-07 -20.702678 0 1169348 -20.702678 -20.702678 -3.4594711e-09 -2.2359065e-09 2.7022012e-09 -1.0844708e-08 -20.702678 0 Loop time of 2.22806 on 1 procs for 971 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7014808895 -20.7026784143 -20.7026784143 Force two-norm initial, final = 0.180653 3.02366e-11 Force max component initial, final = 0.174057 1.38197e-11 Final line search alpha, max atom move = 1 1.38197e-11 Iterations, force evaluations = 971 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9222 | 1.9222 | 1.9222 | 0.0 | 86.27 Neigh | 0.031951 | 0.031951 | 0.031951 | 0.0 | 1.43 Comm | 0.086277 | 0.086277 | 0.086277 | 0.0 | 3.87 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.05 Other | | 0.1863 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54489 ave 54489 max 54489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54489 Ave neighs/atom = 469.733 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 : 1169348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169348 -20.71263 -20.71263 -39.00253 -2.4370937 -0.44212559 -114.12837 -20.71263 0 1169400 -20.713458 -20.713458 -2.6754879 1.2606218 -1.4252621 -7.8618234 -20.713458 0 1169500 -20.713477 -20.713477 -0.034259797 0.0032167352 -0.4186634 0.31266728 -20.713477 0 1169600 -20.713478 -20.713478 0.01554254 0.019583734 0.0096776366 0.01736625 -20.713478 0 1169700 -20.713478 -20.713478 3.9469156e-05 2.4272319e-05 0.00019780747 -0.00010367232 -20.713478 0 1169703 -20.713478 -20.713478 -1.0686321e-06 4.3497307e-06 -3.3185591e-06 -4.237068e-06 -20.713478 0 Loop time of 0.615409 on 1 procs for 355 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 = -20.7126301313 -20.7134776146 -20.7134776146 Force two-norm initial, final = 0.151071 2.85586e-07 Force max component initial, final = 0.14536 6.75692e-08 Final line search alpha, max atom move = 0.5 3.37846e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49589 | 0.49589 | 0.49589 | 0.0 | 80.58 Neigh | 0.029748 | 0.029748 | 0.029748 | 0.0 | 4.83 Comm | 0.023317 | 0.023317 | 0.023317 | 0.0 | 3.79 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.07 Other | | 0.06592 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54505 ave 54505 max 54505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54505 Ave neighs/atom = 469.871 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 : 1169703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169703 -20.720128 -20.720128 -25.906754 -7.1797038 4.4589814 -74.99954 -20.720128 0 1169800 -20.720494 -20.720494 -0.3236661 -1.4931209 0.22109763 0.30102502 -20.720494 0 1169900 -20.720495 -20.720495 -0.092948236 -0.21175663 0.13279957 -0.19988765 -20.720495 0 1170000 -20.720495 -20.720495 -0.068316642 -0.094126063 -0.1442201 0.033396236 -20.720495 0 1170100 -20.720495 -20.720495 0.0010200303 0.010638119 -0.017955401 0.010377373 -20.720495 0 1170200 -20.720495 -20.720495 0.0010091313 0.0016132177 0.00021734085 0.0011968355 -20.720495 0 1170206 -20.720495 -20.720495 -7.6229141e-05 -0.0035705487 0.0037277059 -0.0003858446 -20.720495 0 Loop time of 1.07679 on 1 procs for 503 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7201281317 -20.7204950756 -20.7204950756 Force two-norm initial, final = 0.0999448 7.02951e-06 Force max component initial, final = 0.0954882 4.74488e-06 Final line search alpha, max atom move = 1 4.74488e-06 Iterations, force evaluations = 503 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83866 | 0.83866 | 0.83866 | 0.0 | 77.89 Neigh | 0.030268 | 0.030268 | 0.030268 | 0.0 | 2.81 Comm | 0.044195 | 0.044195 | 0.044195 | 0.0 | 4.10 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.06 Other | | 0.1629 | | | 15.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54546 ave 54546 max 54546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54546 Ave neighs/atom = 470.224 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 : 1170206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170206 -20.722352 -20.722352 -7.7172748 -12.594817 10.006721 -20.563728 -20.722352 0 1170300 -20.722394 -20.722394 -0.60433846 -0.077227925 -1.6225618 -0.11322567 -20.722394 0 1170400 -20.722395 -20.722395 -0.19912382 0.042326643 -0.0668535 -0.57284461 -20.722395 0 1170500 -20.722395 -20.722395 -0.070897382 -0.034927734 -0.049769958 -0.12799446 -20.722395 0 1170600 -20.722395 -20.722395 -0.0059847241 -0.090143646 0.070630415 0.0015590586 -20.722395 0 1170700 -20.722395 -20.722395 0.012702978 0.016117991 0.01595382 0.0060371219 -20.722395 0 1170794 -20.722395 -20.722395 0.0020950827 0.0032133426 0.0031447416 -7.2836258e-05 -20.722395 0 Loop time of 1.33605 on 1 procs for 588 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7223519812 -20.7223951622 -20.7223951622 Force two-norm initial, final = 0.0345764 6.37676e-06 Force max component initial, final = 0.0261754 4.09017e-06 Final line search alpha, max atom move = 1 4.09017e-06 Iterations, force evaluations = 588 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1206 | 1.1206 | 1.1206 | 0.0 | 83.87 Neigh | 0.010009 | 0.010009 | 0.010009 | 0.0 | 0.75 Comm | 0.04789 | 0.04789 | 0.04789 | 0.0 | 3.58 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.05 Other | | 0.1568 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54562 ave 54562 max 54562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54562 Ave neighs/atom = 470.362 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 : 1170794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170794 -20.71899 -20.71899 12.426832 -16.544583 15.378778 38.4463 -20.71899 0 1170800 -20.719059 -20.719059 5.0068393 -4.9460771 16.944512 3.022083 -20.719059 0 1170900 -20.719092 -20.719092 -0.2639324 -0.11046588 -0.057326704 -0.6240046 -20.719092 0 1171000 -20.719092 -20.719092 -0.060298854 -0.023683121 -0.087349485 -0.069863955 -20.719092 0 1171100 -20.719092 -20.719092 -0.0031503165 -0.023309641 -0.0073415385 0.021200229 -20.719092 0 1171200 -20.719092 -20.719092 0.0012686313 -0.0011672167 0.0044941681 0.00047894241 -20.719092 0 1171300 -20.719092 -20.719092 -0.00066864641 -0.0024066095 0.00071313268 -0.00031246237 -20.719092 0 1171400 -20.719092 -20.719092 0.00012787726 -0.00014289627 0.000481628 4.4900038e-05 -20.719092 0 1171500 -20.719092 -20.719092 2.9912958e-06 3.4517935e-06 2.569628e-06 2.9524659e-06 -20.719092 0 1171600 -20.719092 -20.719092 1.2703867e-06 -6.5427011e-07 1.779255e-06 2.6861752e-06 -20.719092 0 1171660 -20.719092 -20.719092 -1.3988577e-09 1.3900535e-09 -4.7011419e-09 -8.8548469e-10 -20.719092 0 Loop time of 2.12513 on 1 procs for 866 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7189896795 -20.7190921474 -20.7190921474 Force two-norm initial, final = 0.0587595 8.00098e-12 Force max component initial, final = 0.0489347 5.98371e-12 Final line search alpha, max atom move = 1 5.98371e-12 Iterations, force evaluations = 866 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7372 | 1.7372 | 1.7372 | 0.0 | 81.74 Neigh | 0.01136 | 0.01136 | 0.01136 | 0.0 | 0.53 Comm | 0.11123 | 0.11123 | 0.11123 | 0.0 | 5.23 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.01 Modify | 0.017178 | 0.017178 | 0.017178 | 0.0 | 0.81 Other | | 0.2479 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54553 ave 54553 max 54553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54553 Ave neighs/atom = 470.284 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 : 1171660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171660 -20.711353 -20.711353 29.512641 -18.934154 19.770155 87.701921 -20.711353 0 1171700 -20.711762 -20.711762 -0.25231291 1.4921854 -1.2121368 -1.0369874 -20.711762 0 1171800 -20.711786 -20.711786 0.05630093 0.022501138 0.09605426 0.050347394 -20.711786 0 1171900 -20.711786 -20.711786 0.11235566 0.21019405 0.044237357 0.082635572 -20.711786 0 1172000 -20.711786 -20.711786 0.0058391469 -0.020919663 0.048133388 -0.0096962843 -20.711786 0 1172100 -20.711786 -20.711786 -0.0028386212 -0.0072121812 0.0047855508 -0.0060892332 -20.711786 0 1172200 -20.711786 -20.711786 -5.4762047e-06 -3.9691717e-05 -1.0385436e-05 3.364854e-05 -20.711786 0 1172300 -20.711786 -20.711786 3.4659989e-07 3.4849926e-07 4.0718186e-07 2.8411854e-07 -20.711786 0 1172383 -20.711786 -20.711786 -2.7935299e-09 8.097186e-10 -3.8734616e-09 -5.3168467e-09 -20.711786 0 Loop time of 2.29456 on 1 procs for 723 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7113529714 -20.7117862313 -20.7117862313 Force two-norm initial, final = 0.121263 1.12282e-11 Force max component initial, final = 0.111639 6.76757e-12 Final line search alpha, max atom move = 1 6.76757e-12 Iterations, force evaluations = 723 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8792 | 1.8792 | 1.8792 | 0.0 | 81.90 Neigh | 0.050421 | 0.050421 | 0.050421 | 0.0 | 2.20 Comm | 0.094408 | 0.094408 | 0.094408 | 0.0 | 4.11 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.04 Other | | 0.2695 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54525 ave 54525 max 54525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54525 Ave neighs/atom = 470.043 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 : 1172383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172383 -20.701498 -20.701498 39.631483 -19.577916 21.173483 117.29888 -20.701498 0 1172400 -20.702124 -20.702124 -5.5782986 -10.356823 4.0516359 -10.429709 -20.702124 0 1172500 -20.702228 -20.702228 -3.0420181 -4.0560761 -5.25569 0.18571191 -20.702228 0 1172600 -20.702237 -20.702237 -0.16767877 -0.084021469 -0.68335208 0.26433723 -20.702237 0 1172700 -20.702237 -20.702237 0.15177381 0.16569026 0.12593253 0.16369863 -20.702237 0 1172800 -20.702237 -20.702237 -0.0013891549 0.0044365359 0.021772797 -0.030376797 -20.702237 0 1172900 -20.702237 -20.702237 -0.00013171334 -0.00012314949 -0.00015570334 -0.00011628719 -20.702237 0 1173000 -20.702237 -20.702237 3.3749508e-07 2.690572e-05 -4.9672412e-06 -2.0925994e-05 -20.702237 0 1173089 -20.702237 -20.702237 -9.2004341e-10 -1.6514043e-09 -3.1333274e-10 -7.9539318e-10 -20.702237 0 Loop time of 1.47587 on 1 procs for 706 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7014981645 -20.702236941 -20.702236941 Force two-norm initial, final = 0.159533 2.12101e-10 Force max component initial, final = 0.14935 4.90885e-11 Final line search alpha, max atom move = 0.5 2.45443e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1809 | 1.1809 | 1.1809 | 0.0 | 80.01 Neigh | 0.08058 | 0.08058 | 0.08058 | 0.0 | 5.46 Comm | 0.052706 | 0.052706 | 0.052706 | 0.0 | 3.57 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.06 Other | | 0.1607 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54418 ave 54418 max 54418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54418 Ave neighs/atom = 469.121 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173089 -20.691169 -20.691169 43.593846 -18.697309 20.506992 128.97186 -20.691169 0 1173100 -20.69186 -20.69186 -6.5161756 -10.15494 2.5091066 -11.902693 -20.69186 0 1173200 -20.692023 -20.692023 -0.027547776 -3.3291115 3.0637549 0.18271334 -20.692023 0 1173300 -20.692027 -20.692027 0.014560274 -0.067137541 -0.10155627 0.21237463 -20.692027 0 1173400 -20.692027 -20.692027 0.033143481 -0.0053050727 0.012796803 0.091938713 -20.692027 0 1173500 -20.692027 -20.692027 -0.0017593897 -0.0067134841 0.0045380711 -0.003102756 -20.692027 0 1173600 -20.692027 -20.692027 1.2799358e-05 -0.00015120635 0.00051075946 -0.00032115504 -20.692027 0 1173700 -20.692027 -20.692027 1.9589532e-05 2.6517545e-05 1.0856574e-05 2.1394475e-05 -20.692027 0 1173800 -20.692027 -20.692027 -4.2726627e-08 2.6459975e-07 -8.7131698e-08 -3.0564793e-07 -20.692027 0 1173900 -20.692027 -20.692027 -8.4150184e-09 -5.7975319e-09 -1.5542329e-08 -3.9051941e-09 -20.692027 0 1173922 -20.692027 -20.692027 -1.1631135e-09 -4.7768853e-09 -3.1400546e-09 4.4275995e-09 -20.692027 0 Loop time of 1.77306 on 1 procs for 833 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6911685114 -20.6920268422 -20.6920268422 Force two-norm initial, final = 0.174164 9.95927e-12 Force max component initial, final = 0.164266 6.08716e-12 Final line search alpha, max atom move = 1 6.08716e-12 Iterations, force evaluations = 833 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4574 | 1.4574 | 1.4574 | 0.0 | 82.19 Neigh | 0.073114 | 0.073114 | 0.073114 | 0.0 | 4.12 Comm | 0.068267 | 0.068267 | 0.068267 | 0.0 | 3.85 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.05 Other | | 0.1732 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54421 ave 54421 max 54421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54421 Ave neighs/atom = 469.147 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 : 1173922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173922 -20.681458 -20.681458 41.730668 -17.545536 18.356742 124.3808 -20.681458 0 1174000 -20.682242 -20.682242 2.3878619 0.63330374 1.914231 4.616051 -20.682242 0 1174100 -20.682253 -20.682253 0.0051157467 0.079775681 -0.024483646 -0.039944795 -20.682253 0 1174200 -20.682253 -20.682253 0.00055946871 -0.0054515119 0.0020884525 0.0050414655 -20.682253 0 1174300 -20.682253 -20.682253 0.0028740664 0.00046952106 0.0014325539 0.0067201243 -20.682253 0 1174400 -20.682253 -20.682253 -0.00010768476 -0.0005378691 -0.00076987762 0.00098469242 -20.682253 0 1174406 -20.682253 -20.682253 -0.00082237199 -0.0004620826 -0.00031902946 -0.0016860039 -20.682253 0 Loop time of 1.58021 on 1 procs for 484 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6814576329 -20.682253351 -20.682253351 Force two-norm initial, final = 0.167633 2.67345e-06 Force max component initial, final = 0.158476 2.14808e-06 Final line search alpha, max atom move = 1 2.14808e-06 Iterations, force evaluations = 484 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3477 | 1.3477 | 1.3477 | 0.0 | 85.29 Neigh | 0.038674 | 0.038674 | 0.038674 | 0.0 | 2.45 Comm | 0.063502 | 0.063502 | 0.063502 | 0.0 | 4.02 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.04 Other | | 0.1296 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54311 ave 54311 max 54311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54311 Ave neighs/atom = 468.198 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 : 1174406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174406 -20.672937 -20.672937 37.596874 -15.038389 15.611225 112.21779 -20.672937 0 1174500 -20.673571 -20.673571 2.0647314 -0.60803087 1.0266707 5.7755542 -20.673571 0 1174600 -20.673576 -20.673576 0.13922983 0.25337968 0.28905243 -0.12474261 -20.673576 0 1174700 -20.673576 -20.673576 0.070098202 0.011726015 0.0078019909 0.1907666 -20.673576 0 1174800 -20.673577 -20.673577 0.16634255 0.38676635 -0.017570641 0.12983195 -20.673577 0 1174900 -20.673577 -20.673577 0.011944762 0.016613714 -0.026439104 0.045659674 -20.673577 0 1175000 -20.673577 -20.673577 -0.011112767 -0.010597212 -0.015182774 -0.0075583139 -20.673577 0 1175100 -20.673577 -20.673577 8.8458779e-06 -0.00017341158 0.00037379692 -0.00017384771 -20.673577 0 1175114 -20.673577 -20.673577 -5.5600907e-05 -5.9560659e-05 -5.6817704e-05 -5.0424357e-05 -20.673577 0 Loop time of 1.42089 on 1 procs for 708 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6729365509 -20.6735766367 -20.6735766367 Force two-norm initial, final = 0.150841 5.37322e-07 Force max component initial, final = 0.143031 1.39768e-07 Final line search alpha, max atom move = 0.5 6.98838e-08 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1239 | 1.1239 | 1.1239 | 0.0 | 79.10 Neigh | 0.051356 | 0.051356 | 0.051356 | 0.0 | 3.61 Comm | 0.076903 | 0.076903 | 0.076903 | 0.0 | 5.41 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.06 Other | | 0.1677 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54187 ave 54187 max 54187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54187 Ave neighs/atom = 467.129 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 : 1175114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175114 -20.665886 -20.665886 31.353271 -12.176753 12.678775 93.557792 -20.665886 0 1175200 -20.666333 -20.666333 0.9854052 3.7731374 -1.0378882 0.22096636 -20.666333 0 1175300 -20.666336 -20.666336 0.06830089 -0.013955942 0.12081851 0.0980401 -20.666336 0 1175400 -20.666336 -20.666336 0.0067900478 0.0092202659 0.016724542 -0.0055746647 -20.666336 0 1175500 -20.666336 -20.666336 -0.0020089039 -0.0050238167 -0.0047247932 0.0037218983 -20.666336 0 1175600 -20.666336 -20.666336 0.00090924142 0.00087955574 0.0010131971 0.00083497139 -20.666336 0 1175700 -20.666336 -20.666336 -3.5677471e-05 -1.7366422e-05 4.5674608e-05 -0.0001353406 -20.666336 0 Loop time of 1.90229 on 1 procs for 586 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6658855684 -20.6663363292 -20.6663363292 Force two-norm initial, final = 0.125664 3.55156e-07 Force max component initial, final = 0.119287 1.72557e-07 Final line search alpha, max atom move = 1 1.72557e-07 Iterations, force evaluations = 586 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5914 | 1.5914 | 1.5914 | 0.0 | 83.66 Neigh | 0.038846 | 0.038846 | 0.038846 | 0.0 | 2.04 Comm | 0.055306 | 0.055306 | 0.055306 | 0.0 | 2.91 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.04 Other | | 0.2159 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54190 ave 54190 max 54190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54190 Ave neighs/atom = 467.155 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175700 -20.660415 -20.660415 24.352148 -9.7820919 9.6743832 73.164153 -20.660415 0 1175800 -20.660687 -20.660687 0.85956462 2.1979076 0.71450758 -0.33372132 -20.660687 0 1175900 -20.660691 -20.660691 0.11343907 0.22608459 1.2989085 -1.1846758 -20.660691 0 1176000 -20.660692 -20.660692 0.10550655 -0.15809417 0.18902999 0.28558384 -20.660692 0 1176100 -20.660693 -20.660693 -0.040063666 0.16279002 -0.22841991 -0.054561109 -20.660693 0 1176200 -20.660693 -20.660693 -0.0011023598 -0.0046803846 0.0012100044 0.00016330063 -20.660693 0 1176300 -20.660693 -20.660693 -7.507304e-06 -6.8817358e-06 2.2940272e-05 -3.8580449e-05 -20.660693 0 1176400 -20.660693 -20.660693 -5.5962356e-06 -3.8176617e-06 -8.211551e-06 -4.7594941e-06 -20.660693 0 1176500 -20.660693 -20.660693 -4.8287019e-08 -2.0758037e-07 9.3919e-08 -3.1199683e-08 -20.660693 0 1176600 -20.660693 -20.660693 -4.0094209e-10 -1.8426056e-09 1.5464515e-11 6.2431485e-10 -20.660693 0 1176612 -20.660693 -20.660693 -3.4355516e-10 7.4059917e-11 -3.8842424e-10 -7.1630115e-10 -20.660693 0 Loop time of 2.65006 on 1 procs for 912 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6604153085 -20.6606928226 -20.6606928226 Force two-norm initial, final = 0.0982447 1.5093e-12 Force max component initial, final = 0.0933114 9.13539e-13 Final line search alpha, max atom move = 1 9.13539e-13 Iterations, force evaluations = 912 1823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1818 | 2.1818 | 2.1818 | 0.0 | 82.33 Neigh | 0.046837 | 0.046837 | 0.046837 | 0.0 | 1.77 Comm | 0.10988 | 0.10988 | 0.10988 | 0.0 | 4.15 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.04 Other | | 0.3103 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54169 ave 54169 max 54169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54169 Ave neighs/atom = 466.974 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 : 1176612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176612 -20.656567 -20.656567 16.690737 -7.6223837 6.517111 51.177484 -20.656567 0 1176700 -20.656706 -20.656706 -1.520168 -3.0699666 -0.65246659 -0.83807065 -20.656706 0 1176800 -20.656707 -20.656707 -0.060802011 -0.092798703 0.013076538 -0.10268387 -20.656707 0 1176900 -20.656707 -20.656707 0.0037537622 -0.023126981 0.017818312 0.016569955 -20.656707 0 1177000 -20.656707 -20.656707 -0.00088484754 -0.00079428613 -0.0010338297 -0.00082642679 -20.656707 0 1177100 -20.656707 -20.656707 -3.871243e-06 0.0026451332 -0.001599451 -0.0010572959 -20.656707 0 1177200 -20.656707 -20.656707 0.00055218641 0.00084254754 0.0002112663 0.00060274538 -20.656707 0 1177300 -20.656707 -20.656707 -0.00010408069 -0.00080714697 -0.00063881599 0.0011337209 -20.656707 0 1177400 -20.656707 -20.656707 -2.1227271e-07 5.3466854e-05 -9.800027e-05 4.3896598e-05 -20.656707 0 1177500 -20.656707 -20.656707 -8.3015833e-08 2.6077518e-07 -5.7177339e-07 6.195071e-08 -20.656707 0 1177600 -20.656707 -20.656707 2.5092156e-08 6.9102218e-08 -9.5686267e-09 1.5742876e-08 -20.656707 0 1177700 -20.656707 -20.656707 3.4295342e-09 4.3527641e-08 7.9634081e-10 -3.4035379e-08 -20.656707 0 1177800 -20.656707 -20.656707 6.3372616e-09 8.8262349e-09 1.0253147e-09 9.1602351e-09 -20.656707 0 1177844 -20.656707 -20.656707 2.2516525e-10 1.0916057e-09 1.0160979e-10 -5.177197e-10 -20.656707 0 Loop time of 3.61736 on 1 procs for 1232 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6565672985 -20.6567066598 -20.6567066598 Force two-norm initial, final = 0.0688429 1.64316e-12 Force max component initial, final = 0.0652851 1.39278e-12 Final line search alpha, max atom move = 1 1.39278e-12 Iterations, force evaluations = 1232 2461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0289 | 3.0289 | 3.0289 | 0.0 | 83.73 Neigh | 0.028615 | 0.028615 | 0.028615 | 0.0 | 0.79 Comm | 0.13782 | 0.13782 | 0.13782 | 0.0 | 3.81 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.01 Modify | 0.0013666 | 0.0013666 | 0.0013666 | 0.0 | 0.04 Other | | 0.4203 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54155 ave 54155 max 54155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54155 Ave neighs/atom = 466.853 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 : 1177844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177844 -20.654361 -20.654361 9.9211997 -3.8143171 3.7711827 29.806734 -20.654361 0 1177900 -20.654408 -20.654408 0.1118897 -0.1274681 -0.11164506 0.57478225 -20.654408 0 1178000 -20.654409 -20.654409 -0.049055522 0.16146649 -0.068992032 -0.23964102 -20.654409 0 1178100 -20.654409 -20.654409 0.018498424 0.070682849 -0.14815363 0.13296606 -20.654409 0 1178200 -20.654409 -20.654409 -0.011715427 -0.006724966 -0.014815887 -0.013605427 -20.654409 0 1178300 -20.654409 -20.654409 -0.0016729316 -0.0013030337 -0.0013295786 -0.0023861825 -20.654409 0 1178400 -20.654409 -20.654409 -0.00085869318 -0.00029094412 -0.00038279125 -0.0019023442 -20.654409 0 1178500 -20.654409 -20.654409 -0.00020078828 4.3316149e-05 -2.0187914e-06 -0.00064366221 -20.654409 0 1178521 -20.654409 -20.654409 0.00071094525 0.00067058254 0.00066694433 0.00079530889 -20.654409 0 Loop time of 2.00157 on 1 procs for 677 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6543608802 -20.6544093084 -20.6544093084 Force two-norm initial, final = 0.0399942 1.58644e-06 Force max component initial, final = 0.0380294 1.01471e-06 Final line search alpha, max atom move = 1 1.01471e-06 Iterations, force evaluations = 677 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7365 | 1.7365 | 1.7365 | 0.0 | 86.76 Neigh | 0.0063624 | 0.0063624 | 0.0063624 | 0.0 | 0.32 Comm | 0.06807 | 0.06807 | 0.06807 | 0.0 | 3.40 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.04 Other | | 0.1898 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54144 ave 54144 max 54144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54144 Ave neighs/atom = 466.759 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 : 1178521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178521 -20.65379 -20.65379 2.2859335 -1.2847726 0.99809689 7.1444761 -20.65379 0 1178600 -20.653795 -20.653795 0.11330108 0.39078261 -0.040575159 -0.010304211 -20.653795 0 1178700 -20.653796 -20.653796 0.075205495 -0.0051029063 0.12286247 0.10785692 -20.653796 0 1178800 -20.653796 -20.653796 0.093178932 0.068966522 0.2304002 -0.019829922 -20.653796 0 1178900 -20.653796 -20.653796 0.00075744705 0.0026530947 0.0084510469 -0.0088318005 -20.653796 0 1179000 -20.653796 -20.653796 0.00064387286 0.0014349866 -0.0014435803 0.0019402123 -20.653796 0 1179100 -20.653796 -20.653796 -0.0003065479 -0.00067752848 0.00085965185 -0.0011017671 -20.653796 0 1179176 -20.653796 -20.653796 0.00034319378 0.00020777406 0.00047329309 0.0003485142 -20.653796 0 Loop time of 1.91625 on 1 procs for 655 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6537901795 -20.6537956437 -20.6537956437 Force two-norm initial, final = 0.00995398 7.99365e-07 Force max component initial, final = 0.00911629 6.03931e-07 Final line search alpha, max atom move = 1 6.03931e-07 Iterations, force evaluations = 655 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5912 | 1.5912 | 1.5912 | 0.0 | 83.04 Neigh | 0.014272 | 0.014272 | 0.014272 | 0.0 | 0.74 Comm | 0.071262 | 0.071262 | 0.071262 | 0.0 | 3.72 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.04 Other | | 0.2387 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54145 ave 54145 max 54145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54145 Ave neighs/atom = 466.767 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 : 1179176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179176 -20.654852 -20.654852 -4.1299099 2.3621266 -1.7908847 -12.960972 -20.654852 0 1179200 -20.654862 -20.654862 -0.73795428 -1.6699798 0.65843706 -1.2023201 -20.654862 0 1179300 -20.654863 -20.654863 -0.24277336 0.21302683 -0.61464416 -0.32670276 -20.654863 0 1179400 -20.654863 -20.654863 0.13585245 -0.036463798 0.32363708 0.12038406 -20.654863 0 1179500 -20.654863 -20.654863 -0.098934206 -0.083368509 -0.1923711 -0.021063008 -20.654863 0 1179600 -20.654864 -20.654864 0.0049786903 -0.023480268 0.016353252 0.022063087 -20.654864 0 1179700 -20.654864 -20.654864 -0.00058287572 -0.00037396254 -0.00073529993 -0.00063936469 -20.654864 0 1179800 -20.654864 -20.654864 7.8914643e-05 1.8791489e-06 0.00037134 -0.00013647522 -20.654864 0 1179882 -20.654864 -20.654864 -1.8036527e-08 4.7313227e-08 -4.6722257e-08 -5.4700553e-08 -20.654864 0 Loop time of 1.79807 on 1 procs for 706 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6548523484 -20.6548635239 -20.6548635239 Force two-norm initial, final = 0.0176442 1.46582e-08 Force max component initial, final = 0.0165385 3.24495e-09 Final line search alpha, max atom move = 0.5 1.62248e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5145 | 1.5145 | 1.5145 | 0.0 | 84.23 Neigh | 0.0046411 | 0.0046411 | 0.0046411 | 0.0 | 0.26 Comm | 0.090701 | 0.090701 | 0.090701 | 0.0 | 5.04 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.04 Other | | 0.1872 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54173 ave 54173 max 54173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54173 Ave neighs/atom = 467.009 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179882 -20.657547 -20.657547 -11.325799 4.7357766 -4.3550365 -34.358138 -20.657547 0 1179900 -20.657601 -20.657601 3.9921999 6.1935656 -0.59354274 6.3765768 -20.657601 0 1180000 -20.657612 -20.657612 -0.17326299 -0.21245031 -0.092905709 -0.21443296 -20.657612 0 1180100 -20.657612 -20.657612 -0.0051140392 -0.014444827 -0.083512772 0.082615482 -20.657612 0 1180200 -20.657612 -20.657612 -1.4582909e-05 -0.00028182739 1.7121708e-05 0.00022095695 -20.657612 0 1180237 -20.657612 -20.657612 -5.017914e-06 -5.4855265e-05 3.0368828e-05 9.4326953e-06 -20.657612 0 Loop time of 1.03261 on 1 procs for 355 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6575466137 -20.6576118388 -20.6576118388 Force two-norm initial, final = 0.0460775 4.79853e-07 Force max component initial, final = 0.0438399 1.0528e-07 Final line search alpha, max atom move = 0.5 5.264e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84597 | 0.84597 | 0.84597 | 0.0 | 81.92 Neigh | 0.025139 | 0.025139 | 0.025139 | 0.0 | 2.43 Comm | 0.023042 | 0.023042 | 0.023042 | 0.0 | 2.23 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.04 Other | | 0.138 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54205 ave 54205 max 54205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54205 Ave neighs/atom = 467.284 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 : 1180237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180237 -20.661874 -20.661874 -17.418614 7.1498879 -6.5736563 -52.832073 -20.661874 0 1180300 -20.662033 -20.662033 -0.21866254 -0.20161714 -0.34435097 -0.11001953 -20.662033 0 1180400 -20.662036 -20.662036 -0.067093524 -0.1625562 -0.34342825 0.30470388 -20.662036 0 1180500 -20.662036 -20.662036 -0.029644899 0.057615518 0.094810204 -0.24136042 -20.662036 0 1180600 -20.662036 -20.662036 -0.012399275 0.0252972 -0.096152099 0.033657073 -20.662036 0 1180700 -20.662036 -20.662036 0.00011649883 1.0462975e-05 5.4199114e-05 0.0002848344 -20.662036 0 1180715 -20.662036 -20.662036 -0.00017868691 -9.4647897e-05 -0.00011092379 -0.00033048903 -20.662036 0 Loop time of 1.4405 on 1 procs for 478 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6618744196 -20.6620360947 -20.6620360947 Force two-norm initial, final = 0.0709067 5.75997e-07 Force max component initial, final = 0.0674043 4.21649e-07 Final line search alpha, max atom move = 1 4.21649e-07 Iterations, force evaluations = 478 955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1792 | 1.1792 | 1.1792 | 0.0 | 81.86 Neigh | 0.020721 | 0.020721 | 0.020721 | 0.0 | 1.44 Comm | 0.083482 | 0.083482 | 0.083482 | 0.0 | 5.80 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.04 Other | | 0.1565 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54244 ave 54244 max 54244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54244 Ave neighs/atom = 467.621 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 : 1180715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180715 -20.66781 -20.66781 -23.541313 9.592587 -9.0753503 -71.141176 -20.66781 0 1180800 -20.668106 -20.668106 0.72901748 3.0457249 -1.8668012 1.0081288 -20.668106 0 1180900 -20.668108 -20.668108 -0.018809757 0.0099004156 0.026540644 -0.092870331 -20.668108 0 1181000 -20.668108 -20.668108 -2.6774455e-05 -0.010742825 0.0020435812 0.0086189206 -20.668108 0 1181100 -20.668108 -20.668108 -0.0002201432 0.0016825733 -0.0021743576 -0.00016864521 -20.668108 0 1181200 -20.668108 -20.668108 -0.0011768638 8.5852287e-05 -0.0024181733 -0.0011982706 -20.668108 0 1181300 -20.668108 -20.668108 -0.0003275904 -0.00034641407 -0.00035471926 -0.00028163788 -20.668108 0 1181400 -20.668108 -20.668108 -3.2317742e-06 -7.218391e-06 -6.9609857e-07 -1.7808331e-06 -20.668108 0 1181500 -20.668108 -20.668108 -7.186305e-09 1.1563124e-06 -4.9299053e-07 -6.8488083e-07 -20.668108 0 1181600 -20.668108 -20.668108 2.1402607e-08 1.0604454e-08 2.9149723e-08 2.4453643e-08 -20.668108 0 1181639 -20.668108 -20.668108 -2.6050134e-09 -2.8863214e-09 -2.2190594e-09 -2.7096593e-09 -20.668108 0 Loop time of 2.67121 on 1 procs for 924 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6678103121 -20.6681075592 -20.6681075592 Force two-norm initial, final = 0.0954982 6.07611e-12 Force max component initial, final = 0.0907473 3.68075e-12 Final line search alpha, max atom move = 1 3.68075e-12 Iterations, force evaluations = 924 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3152 | 2.3152 | 2.3152 | 0.0 | 86.67 Neigh | 0.036998 | 0.036998 | 0.036998 | 0.0 | 1.39 Comm | 0.11805 | 0.11805 | 0.11805 | 0.0 | 4.42 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.04 Other | | 0.1998 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54275 ave 54275 max 54275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54275 Ave neighs/atom = 467.888 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 : 1181639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181639 -20.675289 -20.675289 -29.036009 11.560689 -11.284291 -87.384424 -20.675289 0 1181700 -20.675718 -20.675718 -1.5645477 -2.4777301 0.63898581 -2.8548986 -20.675718 0 1181800 -20.675748 -20.675748 0.07850792 0.24060832 -0.079007893 0.073923336 -20.675748 0 1181900 -20.675748 -20.675748 0.043489317 0.075601005 -0.053259533 0.10812648 -20.675748 0 1182000 -20.675748 -20.675748 0.00084260709 0.0062352379 -0.0044842642 0.00077684754 -20.675748 0 1182100 -20.675748 -20.675748 -2.7520379e-06 0.00012301914 -0.00027107752 0.00013980226 -20.675748 0 1182200 -20.675748 -20.675748 3.0432067e-05 2.0366704e-05 4.4245789e-05 2.6683709e-05 -20.675748 0 1182300 -20.675748 -20.675748 -1.5743738e-06 -2.3330044e-06 2.8755402e-08 -2.4188724e-06 -20.675748 0 1182345 -20.675748 -20.675748 1.6525305e-09 4.0929515e-10 7.157376e-09 -2.6090796e-09 -20.675748 0 Loop time of 2.01109 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6752893819 -20.6757478658 -20.6757478658 Force two-norm initial, final = 0.117314 4.23586e-10 Force max component initial, final = 0.11144 1.22298e-10 Final line search alpha, max atom move = 0.5 6.11492e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7778 | 1.7778 | 1.7778 | 0.0 | 88.40 Neigh | 0.034968 | 0.034968 | 0.034968 | 0.0 | 1.74 Comm | 0.057243 | 0.057243 | 0.057243 | 0.0 | 2.85 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.04 Other | | 0.1401 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54387 ave 54387 max 54387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54387 Ave neighs/atom = 468.853 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 : 1182345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182345 -20.684137 -20.684137 -33.640888 13.894554 -13.45833 -101.35889 -20.684137 0 1182400 -20.684736 -20.684736 -2.2415541 -5.0047893 3.1789568 -4.8988299 -20.684736 0 1182500 -20.684759 -20.684759 -0.023189843 -0.12068083 0.24474988 -0.19363858 -20.684759 0 1182600 -20.684759 -20.684759 0.095723947 -0.02258757 0.18875164 0.12100777 -20.684759 0 1182683 -20.684759 -20.684759 -0.00062788275 -0.0012375329 0.00039263943 -0.0010387548 -20.684759 0 Loop time of 1.03923 on 1 procs for 338 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6841366982 -20.6847591683 -20.6847591683 Force two-norm initial, final = 0.136181 5.09454e-06 Force max component initial, final = 0.129223 1.57708e-06 Final line search alpha, max atom move = 1 1.57708e-06 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77898 | 0.77898 | 0.77898 | 0.0 | 74.96 Neigh | 0.1064 | 0.1064 | 0.1064 | 0.0 | 10.24 Comm | 0.036098 | 0.036098 | 0.036098 | 0.0 | 3.47 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.03 Other | | 0.1173 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54377 ave 54377 max 54377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54377 Ave neighs/atom = 468.767 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 : 1182683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182683 -20.69399 -20.69399 -36.898083 15.124566 -16.202922 -109.61589 -20.69399 0 1182700 -20.694623 -20.694623 -2.0762214 -1.004368 -3.1144366 -2.1098594 -20.694623 0 1182800 -20.694732 -20.694732 -1.6854586 -2.3856228 -1.8793337 -0.79141923 -20.694732 0 1182900 -20.694735 -20.694735 0.62702434 0.60642783 0.86926337 0.40538184 -20.694735 0 1183000 -20.694735 -20.694735 -0.2420605 -0.39298756 -0.25264323 -0.080550695 -20.694735 0 1183100 -20.694735 -20.694735 -0.022437526 0.017024498 -0.051896958 -0.032440117 -20.694735 0 1183200 -20.694735 -20.694735 -0.010106929 -0.0013294173 -0.015291253 -0.013700117 -20.694735 0 1183300 -20.694735 -20.694735 -0.0015364866 -0.00093871936 -0.0019367798 -0.0017339606 -20.694735 0 1183397 -20.694735 -20.694735 -7.6379437e-07 -0.00014051784 0.00012326406 1.4962402e-05 -20.694735 0 Loop time of 1.89276 on 1 procs for 714 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6939904513 -20.6947353944 -20.6947353944 Force two-norm initial, final = 0.14763 5.41788e-07 Force max component initial, final = 0.139703 1.79002e-07 Final line search alpha, max atom move = 0.5 8.95008e-08 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6152 | 1.6152 | 1.6152 | 0.0 | 85.33 Neigh | 0.030713 | 0.030713 | 0.030713 | 0.0 | 1.62 Comm | 0.07164 | 0.07164 | 0.07164 | 0.0 | 3.78 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.04 Other | | 0.1743 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54349 ave 54349 max 54349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54349 Ave neighs/atom = 468.526 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183397 -20.704148 -20.704148 -37.585354 15.946711 -17.824021 -110.87875 -20.704148 0 1183400 -20.704242 -20.704242 14.966952 -71.881682 15.750304 101.03223 -20.704242 0 1183500 -20.704915 -20.704915 0.50351026 0.13666827 -2.2490941 3.6229566 -20.704915 0 1183600 -20.704916 -20.704916 0.010051911 0.10028447 0.1278845 -0.19801323 -20.704916 0 1183700 -20.704916 -20.704916 -9.9630027e-05 0.0060810841 -0.017867951 0.011487976 -20.704916 0 1183800 -20.704916 -20.704916 0.01517157 -0.02476399 0.10147193 -0.03119323 -20.704916 0 1183900 -20.704916 -20.704916 8.6908355e-05 -0.0010271876 -0.0020371605 0.0033250731 -20.704916 0 1184000 -20.704916 -20.704916 0.00015728126 0.00025790877 4.7185687e-05 0.00016674933 -20.704916 0 1184100 -20.704916 -20.704916 -1.8302564e-07 6.773615e-07 -1.0455422e-06 -1.8089627e-07 -20.704916 0 1184101 -20.704916 -20.704916 -1.8302564e-07 6.773615e-07 -1.0455422e-06 -1.8089627e-07 -20.704916 0 Loop time of 1.81001 on 1 procs for 704 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7041483626 -20.7049159579 -20.7049159579 Force two-norm initial, final = 0.149689 5.59022e-09 Force max component initial, final = 0.141261 1.33166e-09 Final line search alpha, max atom move = 0.5 6.65829e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4518 | 1.4518 | 1.4518 | 0.0 | 80.21 Neigh | 0.07407 | 0.07407 | 0.07407 | 0.0 | 4.09 Comm | 0.075861 | 0.075861 | 0.075861 | 0.0 | 4.19 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.04 Other | | 0.2073 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54409 ave 54409 max 54409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54409 Ave neighs/atom = 469.043 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184101 -20.713453 -20.713453 -33.322103 16.593644 -18.251474 -98.308479 -20.713453 0 1184200 -20.71407 -20.71407 0.045079021 1.7721411 -0.77231672 -0.86458731 -20.71407 0 1184300 -20.714071 -20.714071 -0.07837667 0.1787265 -0.024218442 -0.38963807 -20.714071 0 1184400 -20.714071 -20.714071 0.013532142 -0.082873821 0.10671109 0.016759154 -20.714071 0 1184500 -20.714071 -20.714071 0.00074599122 -0.011373107 -0.0085109601 0.022122041 -20.714071 0 1184565 -20.714071 -20.714071 0.0028542841 0.0064440932 0.00036903683 0.0017497222 -20.714071 0 Loop time of 1.39097 on 1 procs for 464 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.713453444 -20.7140709254 -20.7140709254 Force two-norm initial, final = 0.133817 8.90198e-06 Force max component initial, final = 0.125201 8.20299e-06 Final line search alpha, max atom move = 1 8.20299e-06 Iterations, force evaluations = 464 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1561 | 1.1561 | 1.1561 | 0.0 | 83.11 Neigh | 0.049117 | 0.049117 | 0.049117 | 0.0 | 3.53 Comm | 0.053935 | 0.053935 | 0.053935 | 0.0 | 3.88 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.04 Other | | 0.1313 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54441 ave 54441 max 54441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54441 Ave neighs/atom = 469.319 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 : 1184565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184565 -20.720205 -20.720205 -24.036956 16.00356 -17.389902 -70.724525 -20.720205 0 1184600 -20.720508 -20.720508 -4.494501 -1.1204644 -4.7038771 -7.6591613 -20.720508 0 1184700 -20.720526 -20.720526 -0.23577136 0.25453806 -0.57568466 -0.38616747 -20.720526 0 1184800 -20.720527 -20.720527 -0.030580973 -0.018217641 -0.012398915 -0.061126362 -20.720527 0 1184900 -20.720527 -20.720527 -0.030096329 -0.059270037 -0.058738749 0.027719799 -20.720527 0 1185000 -20.720527 -20.720527 0.10936287 0.047665008 0.097610811 0.18281278 -20.720527 0 1185100 -20.720527 -20.720527 -0.00013056749 -0.0003724348 -0.00014223327 0.00012296561 -20.720527 0 1185200 -20.720527 -20.720527 -9.4496357e-05 -0.00013165582 -7.9538298e-05 -7.2294951e-05 -20.720527 0 1185270 -20.720527 -20.720527 1.5155197e-10 1.9988327e-08 -3.6270203e-09 -1.5906651e-08 -20.720527 0 Loop time of 2.0926 on 1 procs for 705 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7202052139 -20.7205266251 -20.7205266251 Force two-norm initial, final = 0.0983369 9.07589e-10 Force max component initial, final = 0.0900433 1.60769e-10 Final line search alpha, max atom move = 0.5 8.03844e-11 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7912 | 1.7912 | 1.7912 | 0.0 | 85.59 Neigh | 0.017213 | 0.017213 | 0.017213 | 0.0 | 0.82 Comm | 0.098688 | 0.098688 | 0.098688 | 0.0 | 4.72 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.04 Other | | 0.1846 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54437 ave 54437 max 54437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54437 Ave neighs/atom = 469.284 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 : 1185270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185270 -20.722533 -20.722533 -7.6633702 14.865205 -14.536773 -23.318544 -20.722533 0 1185300 -20.722578 -20.722578 0.91080603 3.755652 -1.2399327 0.2166988 -20.722578 0 1185400 -20.722583 -20.722583 -0.05676102 -0.025772336 -1.1520969 1.0075862 -20.722583 0 1185500 -20.722584 -20.722584 0.32867493 -0.076211749 0.51009141 0.55214511 -20.722584 0 1185600 -20.722584 -20.722584 -0.10614175 -0.035016341 0.18715335 -0.47056227 -20.722584 0 1185700 -20.722584 -20.722584 -0.045379779 -0.030828999 -0.068384153 -0.036926185 -20.722584 0 1185800 -20.722584 -20.722584 0.034002999 0.035408699 0.041178098 0.0254222 -20.722584 0 1185900 -20.722584 -20.722584 -0.00037971005 -0.00054785652 -0.00022994194 -0.0003613317 -20.722584 0 1185937 -20.722584 -20.722584 0.00014574616 0.00010028426 0.00017017128 0.00016678294 -20.722584 0 Loop time of 1.94574 on 1 procs for 667 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7225332632 -20.722584165 -20.722584165 Force two-norm initial, final = 0.0410579 3.728e-07 Force max component initial, final = 0.0296818 2.16613e-07 Final line search alpha, max atom move = 1 2.16613e-07 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.601 | 1.601 | 1.601 | 0.0 | 82.28 Neigh | 0.0063925 | 0.0063925 | 0.0063925 | 0.0 | 0.33 Comm | 0.094884 | 0.094884 | 0.094884 | 0.0 | 4.88 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.04 Other | | 0.2425 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54497 ave 54497 max 54497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54497 Ave neighs/atom = 469.802 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 : 1185937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185937 -20.719216 -20.719216 13.282274 11.892111 -8.9988598 36.953572 -20.719216 0 1186000 -20.719311 -20.719311 -1.1098058 0.052723779 -0.95573744 -2.4264038 -20.719311 0 1186100 -20.719312 -20.719312 0.014655266 0.036521398 0.048651767 -0.041207367 -20.719312 0 1186200 -20.719312 -20.719312 0.012013049 0.011810052 0.013172905 0.01105619 -20.719312 0 1186300 -20.719312 -20.719312 0.0089597709 0.003186599 0.032880813 -0.0091880994 -20.719312 0 1186400 -20.719312 -20.719312 0.0015912257 0.0018442046 0.0015283269 0.0014011455 -20.719312 0 1186500 -20.719312 -20.719312 1.3907996e-05 1.6594636e-05 7.5685459e-06 1.7560806e-05 -20.719312 0 1186600 -20.719312 -20.719312 6.8527783e-07 3.5983737e-08 9.2417635e-07 1.0956734e-06 -20.719312 0 1186700 -20.719312 -20.719312 -3.108705e-08 7.4638204e-10 -8.8293121e-08 -5.7144107e-09 -20.719312 0 1186751 -20.719312 -20.719312 2.4930167e-08 5.9537018e-09 5.2619282e-08 1.6217517e-08 -20.719312 0 Loop time of 2.348 on 1 procs for 814 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7192160581 -20.719312382 -20.719312382 Force two-norm initial, final = 0.0528518 7.11322e-11 Force max component initial, final = 0.0470344 6.69844e-11 Final line search alpha, max atom move = 1 6.69844e-11 Iterations, force evaluations = 814 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9252 | 1.9252 | 1.9252 | 0.0 | 81.99 Neigh | 0.037485 | 0.037485 | 0.037485 | 0.0 | 1.60 Comm | 0.07166 | 0.07166 | 0.07166 | 0.0 | 3.05 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.04 Other | | 0.3126 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54500 ave 54500 max 54500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54500 Ave neighs/atom = 469.828 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 : 1186751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186751 -20.710627 -20.710627 33.468478 7.1312277 -3.3085315 96.582738 -20.710627 0 1186800 -20.711133 -20.711133 -5.6775073 -6.9083962 -3.0122691 -7.1118567 -20.711133 0 1186900 -20.711156 -20.711156 0.35601071 0.49501996 0.17981628 0.39319588 -20.711156 0 1187000 -20.711156 -20.711156 0.046225084 0.026106564 0.21079327 -0.098224578 -20.711156 0 1187100 -20.711156 -20.711156 -0.033761807 -0.16542946 -0.07353941 0.13768344 -20.711156 0 1187200 -20.711156 -20.711156 0.0039632195 0.0034296475 -0.00046769563 0.0089277067 -20.711156 0 1187300 -20.711156 -20.711156 1.0236253e-05 5.3486528e-07 1.4716996e-05 1.5456899e-05 -20.711156 0 1187334 -20.711156 -20.711156 7.2986393e-07 1.8196826e-06 4.5018819e-07 -8.0279018e-08 -20.711156 0 Loop time of 1.48159 on 1 procs for 583 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7106268155 -20.7111561393 -20.7111561393 Force two-norm initial, final = 0.128385 2.76409e-09 Force max component initial, final = 0.122944 2.31711e-09 Final line search alpha, max atom move = 1 2.31711e-09 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2323 | 1.2323 | 1.2323 | 0.0 | 83.18 Neigh | 0.054448 | 0.054448 | 0.054448 | 0.0 | 3.67 Comm | 0.059662 | 0.059662 | 0.059662 | 0.0 | 4.03 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.04 Other | | 0.1344 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54489 ave 54489 max 54489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54489 Ave neighs/atom = 469.733 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 : 1187334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187334 -20.698594 -20.698594 48.689948 1.510058 2.1064682 142.45332 -20.698594 0 1187400 -20.69964 -20.69964 -4.7896975 -2.8493634 -5.4613525 -6.0583768 -20.69964 0 1187500 -20.699659 -20.699659 0.70623866 0.099122697 2.0716911 -0.052097877 -20.699659 0 1187600 -20.699662 -20.699662 0.64979399 -0.26576829 1.2867303 0.92841998 -20.699662 0 1187700 -20.699664 -20.699664 0.62097368 -0.12605768 -0.45730963 2.4462884 -20.699664 0 1187800 -20.699664 -20.699664 -0.058305464 -0.089392168 -0.11922989 0.033705669 -20.699664 0 1187900 -20.699664 -20.699664 -0.0082970715 0.038770863 -0.0075033418 -0.056158736 -20.699664 0 1188000 -20.699664 -20.699664 0.0042389341 0.011405175 -0.030112361 0.031423988 -20.699664 0 1188100 -20.699664 -20.699664 0.00516294 0.0054821598 0.0051775518 0.0048291083 -20.699664 0 1188200 -20.699664 -20.699664 1.0951389e-05 8.3098777e-05 4.298703e-05 -9.3231639e-05 -20.699664 0 1188300 -20.699664 -20.699664 1.2616935e-06 -1.4533173e-06 -3.8123754e-06 9.0507732e-06 -20.699664 0 1188391 -20.699664 -20.699664 1.4310965e-09 -8.31833e-08 3.7206366e-10 8.7104526e-08 -20.699664 0 Loop time of 3.28557 on 1 procs for 1057 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6985939324 -20.6996642347 -20.6996642347 Force two-norm initial, final = 0.188601 1.29772e-09 Force max component initial, final = 0.181384 3.07706e-10 Final line search alpha, max atom move = 0.5 1.53853e-10 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6539 | 2.6539 | 2.6539 | 0.0 | 80.77 Neigh | 0.090455 | 0.090455 | 0.090455 | 0.0 | 2.75 Comm | 0.1297 | 0.1297 | 0.1297 | 0.0 | 3.95 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.0012619 | 0.0012619 | 0.0012619 | 0.0 | 0.04 Other | | 0.41 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54477 ave 54477 max 54477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54477 Ave neighs/atom = 469.629 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188391 -20.685224 -20.685224 56.615771 -3.6559119 5.2855652 168.21766 -20.685224 0 1188400 -20.686311 -20.686311 12.344313 35.212133 -82.903531 84.724336 -20.686311 0 1188500 -20.686642 -20.686642 0.22419767 -0.95862378 0.36353623 1.2676806 -20.686642 0 1188600 -20.686647 -20.686647 0.14577373 0.1303938 -0.059656581 0.36658398 -20.686647 0 1188700 -20.686647 -20.686647 -0.0049864025 -0.0079185776 0.0066095556 -0.013650185 -20.686647 0 1188800 -20.686647 -20.686647 -0.0026372243 -0.019976311 0.014907944 -0.0028433056 -20.686647 0 1188873 -20.686647 -20.686647 0.0047654471 0.00022390135 0.0057762942 0.0082961458 -20.686647 0 Loop time of 1.48316 on 1 procs for 482 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6852241779 -20.6866468661 -20.6866468661 Force two-norm initial, final = 0.222619 1.32398e-05 Force max component initial, final = 0.214274 1.05668e-05 Final line search alpha, max atom move = 1 1.05668e-05 Iterations, force evaluations = 482 963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2976 | 1.2976 | 1.2976 | 0.0 | 87.49 Neigh | 0.050058 | 0.050058 | 0.050058 | 0.0 | 3.38 Comm | 0.060513 | 0.060513 | 0.060513 | 0.0 | 4.08 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.04 Other | | 0.0743 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54481 ave 54481 max 54481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54481 Ave neighs/atom = 469.664 Neighbor list builds = 45 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188873 -20.672062 -20.672062 57.710011 -7.2591578 6.8331926 173.556 -20.672062 0 1188900 -20.673425 -20.673425 -5.6857471 -5.8189379 -5.0904953 -6.147808 -20.673425 0 1189000 -20.673543 -20.673543 -1.6424865 -3.5225766 -0.49888154 -0.90600146 -20.673543 0 1189100 -20.673545 -20.673545 -0.081472498 0.19699315 -0.62393031 0.18251966 -20.673545 0 1189200 -20.673545 -20.673545 -4.9475569e-05 0.011500421 -0.0080517319 -0.0035971159 -20.673545 0 1189228 -20.673545 -20.673545 1.3006911e-05 1.4185566e-05 -2.3527432e-05 4.8362599e-05 -20.673545 0 Loop time of 1.12656 on 1 procs for 355 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6720622483 -20.6735454925 -20.6735454925 Force two-norm initial, final = 0.229806 1.55141e-06 Force max component initial, final = 0.221177 2.96091e-07 Final line search alpha, max atom move = 0.5 1.48046e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86055 | 0.86055 | 0.86055 | 0.0 | 76.39 Neigh | 0.066993 | 0.066993 | 0.066993 | 0.0 | 5.95 Comm | 0.046772 | 0.046772 | 0.046772 | 0.0 | 4.15 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.03 Other | | 0.1518 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54439 ave 54439 max 54439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54439 Ave neighs/atom = 469.302 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 : 1189228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189228 -20.659955 -20.659955 54.744224 -9.4784073 7.1739448 166.53713 -20.659955 0 1189300 -20.661273 -20.661273 -0.95271036 0.72035013 -1.5539125 -2.0245687 -20.661273 0 1189400 -20.661295 -20.661295 -0.28698136 -0.15398787 -0.017636634 -0.68931957 -20.661295 0 1189500 -20.661296 -20.661296 -0.017261878 -0.021693049 -0.033880392 0.0037878085 -20.661296 0 1189600 -20.661296 -20.661296 -0.0042796687 -0.0061662044 -0.0053641852 -0.0013086163 -20.661296 0 1189700 -20.661296 -20.661296 -1.0625734e-05 -4.674285e-05 0.00015403189 -0.00013916624 -20.661296 0 1189800 -20.661296 -20.661296 -3.1079853e-05 -5.4516703e-06 -3.510322e-05 -5.2684669e-05 -20.661296 0 1189826 -20.661296 -20.661296 -4.3559161e-06 -8.6785026e-06 3.818271e-07 -4.7710729e-06 -20.661296 0 Loop time of 1.75814 on 1 procs for 598 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6599549199 -20.6612956211 -20.6612956211 Force two-norm initial, final = 0.220533 1.40513e-08 Force max component initial, final = 0.212337 1.10716e-08 Final line search alpha, max atom move = 1 1.10716e-08 Iterations, force evaluations = 598 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.467 | 1.467 | 1.467 | 0.0 | 83.44 Neigh | 0.04235 | 0.04235 | 0.04235 | 0.0 | 2.41 Comm | 0.084064 | 0.084064 | 0.084064 | 0.0 | 4.78 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.04 Other | | 0.1639 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54358 ave 54358 max 54358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54358 Ave neighs/atom = 468.603 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 : 1189826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189826 -20.666413 -20.666413 -20.965616 -4.1672417 4.9208008 -63.650408 -20.666413 0 1189900 -20.666641 -20.666641 0.81122188 1.6780427 -1.1935267 1.9491496 -20.666641 0 1190000 -20.666647 -20.666647 0.64358748 1.3838417 0.86107157 -0.31415087 -20.666647 0 1190100 -20.666648 -20.666648 0.21854039 0.71308522 0.19892648 -0.25639053 -20.666648 0 1190200 -20.666648 -20.666648 0.06161052 0.1135592 -0.0060552578 0.077327615 -20.666648 0 1190300 -20.666648 -20.666648 0.0010336442 -0.0068974784 0.010172482 -0.00017407069 -20.666648 0 1190400 -20.666648 -20.666648 0.00038952508 -0.0020532834 0.0014720997 0.0017497589 -20.666648 0 1190435 -20.666648 -20.666648 -4.8280861e-05 4.5405637e-05 0.00044548772 -0.00063573594 -20.666648 0 Loop time of 1.84847 on 1 procs for 609 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.66641345 -20.6666479758 -20.6666479758 Force two-norm initial, final = 0.0844829 9.97056e-07 Force max component initial, final = 0.0811944 8.10975e-07 Final line search alpha, max atom move = 1 8.10975e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5159 | 1.5159 | 1.5159 | 0.0 | 82.01 Neigh | 0.062451 | 0.062451 | 0.062451 | 0.0 | 3.38 Comm | 0.046954 | 0.046954 | 0.046954 | 0.0 | 2.54 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.04 Other | | 0.2224 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54358 ave 54358 max 54358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54358 Ave neighs/atom = 468.603 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190435 -20.654727 -20.654727 47.680365 -12.235916 8.377501 146.89951 -20.654727 0 1190500 -20.655753 -20.655753 -0.04878992 -1.2971185 0.29812702 0.85262175 -20.655753 0 1190600 -20.655788 -20.655788 -1.4322023 -1.4941929 -1.536282 -1.2661321 -20.655788 0 1190700 -20.65579 -20.65579 -0.49035322 -0.22943288 -0.59321334 -0.64841346 -20.65579 0 1190800 -20.65579 -20.65579 -0.013452533 -0.011814113 0.019504518 -0.048048006 -20.65579 0 1190900 -20.65579 -20.65579 0.00017466803 7.2272299e-05 0.00018393677 0.00026779503 -20.65579 0 1191000 -20.65579 -20.65579 -1.8145138e-06 7.4156357e-06 -8.6958975e-06 -4.1632794e-06 -20.65579 0 1191100 -20.65579 -20.65579 -4.2312829e-09 -1.1531545e-08 -2.7622235e-07 2.7506005e-07 -20.65579 0 1191200 -20.65579 -20.65579 -1.3134285e-10 -6.6003469e-10 -5.1148837e-11 3.1715498e-10 -20.65579 0 1191257 -20.65579 -20.65579 1.1489452e-10 3.8086732e-10 2.3738531e-10 -2.7356906e-10 -20.65579 0 Loop time of 2.40946 on 1 procs for 822 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6547274832 -20.6557904854 -20.6557904854 Force two-norm initial, final = 0.195041 7.06211e-13 Force max component initial, final = 0.187349 4.85995e-13 Final line search alpha, max atom move = 1 4.85995e-13 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0612 | 2.0612 | 2.0612 | 0.0 | 85.55 Neigh | 0.076827 | 0.076827 | 0.076827 | 0.0 | 3.19 Comm | 0.073098 | 0.073098 | 0.073098 | 0.0 | 3.03 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.04 Other | | 0.1973 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54313 ave 54313 max 54313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54313 Ave neighs/atom = 468.216 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 : 1191257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191257 -20.645635 -20.645635 41.936195 -10.961142 7.8461711 128.92356 -20.645635 0 1191300 -20.646405 -20.646405 -0.3459712 2.1586621 -5.0680336 1.8714579 -20.646405 0 1191400 -20.646447 -20.646447 -0.67128874 -0.33725367 -0.94136219 -0.73525035 -20.646447 0 1191500 -20.646447 -20.646447 0.23060522 0.2105058 -0.059313723 0.54062357 -20.646447 0 1191600 -20.646447 -20.646447 0.095118576 0.15732625 0.0046422058 0.12338727 -20.646447 0 1191700 -20.646447 -20.646447 0.00069978575 -0.00050166826 -0.00056747333 0.0031684989 -20.646447 0 1191800 -20.646447 -20.646447 0.00012258664 -0.00038236524 0.00044472247 0.00030540268 -20.646447 0 1191900 -20.646447 -20.646447 3.1046941e-05 0.00015034833 6.5232499e-06 -6.3730759e-05 -20.646447 0 1191963 -20.646447 -20.646447 8.2371869e-08 6.7604637e-06 8.2728264e-06 -1.4786175e-05 -20.646447 0 Loop time of 1.97652 on 1 procs for 706 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.645634948 -20.6464467617 -20.6464467617 Force two-norm initial, final = 0.171111 5.64053e-08 Force max component initial, final = 0.164496 1.88657e-08 Final line search alpha, max atom move = 0.5 9.43284e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7076 | 1.7076 | 1.7076 | 0.0 | 86.40 Neigh | 0.038982 | 0.038982 | 0.038982 | 0.0 | 1.97 Comm | 0.073689 | 0.073689 | 0.073689 | 0.0 | 3.73 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.03 Other | | 0.1554 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54274 ave 54274 max 54274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54274 Ave neighs/atom = 467.879 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 : 1191963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191963 -20.638154 -20.638154 34.315724 -10.337341 6.1482507 107.13626 -20.638154 0 1192000 -20.63868 -20.63868 1.6771513 0.81268608 -3.9347564 8.1535244 -20.63868 0 1192100 -20.638718 -20.638718 0.72927479 0.66767702 0.97537704 0.54477032 -20.638718 0 1192200 -20.638719 -20.638719 -0.16108613 -0.3602718 -0.3404213 0.21743472 -20.638719 0 1192300 -20.638719 -20.638719 0.19696356 0.301075 0.37951482 -0.089699138 -20.638719 0 1192400 -20.638719 -20.638719 0.0060630745 -0.007547012 0.0098026066 0.015933629 -20.638719 0 1192500 -20.638719 -20.638719 -0.00011909167 0.00033368835 -0.00017677965 -0.00051418372 -20.638719 0 1192600 -20.638719 -20.638719 1.8764509e-07 -7.3478989e-07 3.1851281e-07 9.7921235e-07 -20.638719 0 1192637 -20.638719 -20.638719 1.8675385e-06 2.9363175e-06 1.2952697e-06 1.3710284e-06 -20.638719 0 Loop time of 2.04643 on 1 procs for 674 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6381537813 -20.6387194592 -20.6387194592 Force two-norm initial, final = 0.142278 4.63442e-09 Force max component initial, final = 0.136751 3.74938e-09 Final line search alpha, max atom move = 1 3.74938e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6934 | 1.6934 | 1.6934 | 0.0 | 82.75 Neigh | 0.067195 | 0.067195 | 0.067195 | 0.0 | 3.28 Comm | 0.078532 | 0.078532 | 0.078532 | 0.0 | 3.84 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.04 Other | | 0.2064 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54270 ave 54270 max 54270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54270 Ave neighs/atom = 467.845 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 : 1192637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192637 -20.632269 -20.632269 26.831163 -8.4536867 4.6954662 84.251708 -20.632269 0 1192700 -20.632617 -20.632617 -0.64300512 -1.8317322 -2.4089282 2.311645 -20.632617 0 1192800 -20.632626 -20.632626 -0.026616465 -0.11630151 -0.0041112536 0.040563369 -20.632626 0 1192900 -20.632626 -20.632626 0.002058434 0.0058578755 0.0076955928 -0.0073781664 -20.632626 0 1192992 -20.632626 -20.632626 1.0663041e-06 2.6191217e-06 -1.0076402e-05 1.0656192e-05 -20.632626 0 Loop time of 1.09643 on 1 procs for 355 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6322693763 -20.6326262362 -20.6326262362 Force two-norm initial, final = 0.111932 2.4061e-07 Force max component initial, final = 0.107576 8.00163e-08 Final line search alpha, max atom move = 0.5 4.00082e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92633 | 0.92633 | 0.92633 | 0.0 | 84.49 Neigh | 0.025767 | 0.025767 | 0.025767 | 0.0 | 2.35 Comm | 0.044249 | 0.044249 | 0.044249 | 0.0 | 4.04 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.015818 | 0.015818 | 0.015818 | 0.0 | 1.44 Other | | 0.08418 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54230 ave 54230 max 54230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54230 Ave neighs/atom = 467.5 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 : 1192992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192992 -20.627955 -20.627955 19.379921 -6.9642326 3.3538605 61.750136 -20.627955 0 1193000 -20.628084 -20.628084 -6.8796794 -6.670956 -19.618181 5.6500989 -20.628084 0 1193100 -20.62815 -20.62815 -0.011041623 -0.070331526 -0.0086086443 0.0458153 -20.62815 0 1193200 -20.62815 -20.62815 -0.016974388 -0.15414218 -0.012276516 0.11549553 -20.62815 0 1193300 -20.62815 -20.62815 0.0016343171 -0.0027674314 0.0023501222 0.0053202606 -20.62815 0 1193400 -20.62815 -20.62815 0.0011734913 0.0027736248 -0.0020550505 0.0028018997 -20.62815 0 1193500 -20.62815 -20.62815 2.3810165e-06 5.2465891e-07 7.2794698e-06 -6.6107925e-07 -20.62815 0 1193600 -20.62815 -20.62815 9.9486912e-08 4.8361168e-08 1.7146214e-07 7.8637428e-08 -20.62815 0 1193619 -20.62815 -20.62815 -7.1194405e-08 -2.7108788e-07 4.2161316e-08 1.5343349e-08 -20.62815 0 Loop time of 1.86844 on 1 procs for 627 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6279551946 -20.6281502645 -20.6281502645 Force two-norm initial, final = 0.0821329 3.5229e-10 Force max component initial, final = 0.0788664 3.46306e-10 Final line search alpha, max atom move = 1 3.46306e-10 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.568 | 1.568 | 1.568 | 0.0 | 83.92 Neigh | 0.034549 | 0.034549 | 0.034549 | 0.0 | 1.85 Comm | 0.038369 | 0.038369 | 0.038369 | 0.0 | 2.05 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.04 Other | | 0.2266 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54225 ave 54225 max 54225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54225 Ave neighs/atom = 467.457 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 : 1193619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193619 -20.625179 -20.625179 12.651249 -4.2675886 2.2773303 39.944004 -20.625179 0 1193700 -20.625261 -20.625261 -0.045890279 -0.35309035 0.4379747 -0.22255519 -20.625261 0 1193800 -20.625262 -20.625262 -0.006177344 -0.050597922 0.03467384 -0.0026079501 -20.625262 0 1193900 -20.625262 -20.625262 0.099777734 0.13580985 0.093435992 0.070087364 -20.625262 0 1194000 -20.625262 -20.625262 0.0048489332 0.00089954556 -0.0037225414 0.017369796 -20.625262 0 1194100 -20.625262 -20.625262 -0.001753805 -0.010428408 -0.010837398 0.016004391 -20.625262 0 1194131 -20.625262 -20.625262 -0.0012901504 -0.0015098752 -0.0044964836 0.0021359075 -20.625262 0 Loop time of 1.49781 on 1 procs for 512 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.625179186 -20.6252623468 -20.6252623468 Force two-norm initial, final = 0.053103 8.6747e-06 Force max component initial, final = 0.051026 5.74467e-06 Final line search alpha, max atom move = 1 5.74467e-06 Iterations, force evaluations = 512 1023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1778 | 1.1778 | 1.1778 | 0.0 | 78.63 Neigh | 0.039879 | 0.039879 | 0.039879 | 0.0 | 2.66 Comm | 0.08041 | 0.08041 | 0.08041 | 0.0 | 5.37 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.04 Other | | 0.199 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54273 ave 54273 max 54273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54273 Ave neighs/atom = 467.871 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 : 1194131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194131 -20.623912 -20.623912 5.9476658 -1.558807 1.10156 18.300244 -20.623912 0 1194200 -20.623932 -20.623932 -0.11819687 0.55714741 -0.20235248 -0.70938553 -20.623932 0 1194300 -20.623932 -20.623932 0.081390235 -0.012274525 0.10877963 0.1476656 -20.623932 0 1194400 -20.623932 -20.623932 0.00013085989 0.00027323936 -0.0011118395 0.0012311798 -20.623932 0 1194451 -20.623932 -20.623932 -1.6146389e-06 -3.7316584e-06 7.1931083e-06 -8.3053666e-06 -20.623932 0 Loop time of 0.905179 on 1 procs for 320 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6239123503 -20.6239317414 -20.6239317414 Force two-norm initial, final = 0.0243518 2.92356e-08 Force max component initial, final = 0.0233805 1.0611e-08 Final line search alpha, max atom move = 1 1.0611e-08 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76328 | 0.76328 | 0.76328 | 0.0 | 84.32 Neigh | 0.008018 | 0.008018 | 0.008018 | 0.0 | 0.89 Comm | 0.057393 | 0.057393 | 0.057393 | 0.0 | 6.34 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.04 Other | | 0.07606 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54250 ave 54250 max 54250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54250 Ave neighs/atom = 467.672 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 : 1194451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194451 -20.624148 -20.624148 -0.69445098 0.56626603 -0.011498796 -2.6381202 -20.624148 0 1194500 -20.62415 -20.62415 0.24043917 -0.15827393 0.41085203 0.46873942 -20.62415 0 1194600 -20.62415 -20.62415 0.027858152 0.060709026 6.5276539e-05 0.022800153 -20.62415 0 1194700 -20.62415 -20.62415 -0.0019411561 -0.0014436569 -0.0027113185 -0.0016684928 -20.62415 0 1194771 -20.62415 -20.62415 9.0511232e-06 -0.0012062144 0.00063260321 0.0006007646 -20.62415 0 Loop time of 0.959141 on 1 procs for 320 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.624148298 -20.6241504385 -20.6241504385 Force two-norm initial, final = 0.00404207 2.39993e-06 Force max component initial, final = 0.00337069 1.54115e-06 Final line search alpha, max atom move = 1 1.54115e-06 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82884 | 0.82884 | 0.82884 | 0.0 | 86.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029767 | 0.029767 | 0.029767 | 0.0 | 3.10 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.04 Other | | 0.1001 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54243 ave 54243 max 54243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54243 Ave neighs/atom = 467.612 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 : 1194771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194771 -20.625886 -20.625886 -7.2936021 2.6648572 -1.197271 -23.348392 -20.625886 0 1194800 -20.625912 -20.625912 0.76728877 2.5449891 -1.0063974 0.76327459 -20.625912 0 1194900 -20.625917 -20.625917 0.13685199 0.1217516 0.13788468 0.15091968 -20.625917 0 1195000 -20.625917 -20.625917 0.00022126124 -0.00034803307 0.00016283407 0.00084898272 -20.625917 0 1195100 -20.625917 -20.625917 1.111578e-05 5.4742615e-06 5.3498849e-05 -2.562577e-05 -20.625917 0 1195126 -20.625917 -20.625917 6.8494528e-08 4.1872122e-06 -5.3885011e-06 1.4067725e-06 -20.625917 0 Loop time of 1.0622 on 1 procs for 355 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6258859773 -20.6259169574 -20.6259169574 Force two-norm initial, final = 0.0310796 3.37935e-08 Force max component initial, final = 0.0298317 7.07305e-09 Final line search alpha, max atom move = 0.5 3.53653e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91553 | 0.91553 | 0.91553 | 0.0 | 86.19 Neigh | 0.011561 | 0.011561 | 0.011561 | 0.0 | 1.09 Comm | 0.031646 | 0.031646 | 0.031646 | 0.0 | 2.98 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.04 Other | | 0.103 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54262 ave 54262 max 54262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54262 Ave neighs/atom = 467.776 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 : 1195126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195126 -20.62914 -20.62914 -13.551374 4.8194195 -2.3785041 -43.095036 -20.62914 0 1195200 -20.62924 -20.62924 -0.73216061 -2.3043484 0.65154814 -0.54368156 -20.62924 0 1195300 -20.629244 -20.629244 0.042698087 0.013923408 0.14792985 -0.033758997 -20.629244 0 1195400 -20.629245 -20.629245 -0.023332276 -0.018890474 -0.022940631 -0.028165723 -20.629245 0 1195500 -20.629245 -20.629245 0.032936969 0.064664668 -0.0064049592 0.040551199 -20.629245 0 1195600 -20.629245 -20.629245 -0.00069503859 0.0012561696 -0.0016678333 -0.001673452 -20.629245 0 1195700 -20.629245 -20.629245 -0.0012849932 -0.0030387856 -0.0026951253 0.0018789313 -20.629245 0 1195800 -20.629245 -20.629245 -0.00016792501 -0.0001916422 -4.4748838e-05 -0.00026738399 -20.629245 0 1195900 -20.629245 -20.629245 2.7854765e-05 7.5587874e-05 -6.4444432e-05 7.2420853e-05 -20.629245 0 1196000 -20.629245 -20.629245 -3.0919626e-05 -2.1309365e-05 -5.4704076e-05 -1.6745439e-05 -20.629245 0 1196100 -20.629245 -20.629245 -2.1671692e-08 3.2317031e-08 -4.5755294e-08 -5.1576815e-08 -20.629245 0 1196142 -20.629245 -20.629245 1.5866347e-09 -1.2965798e-09 7.893213e-09 -1.8367292e-09 -20.629245 0 Loop time of 2.93466 on 1 procs for 1016 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6291404101 -20.6292445637 -20.6292445637 Force two-norm initial, final = 0.0573107 2.47138e-11 Force max component initial, final = 0.0550572 1.00828e-11 Final line search alpha, max atom move = 1 1.00828e-11 Iterations, force evaluations = 1016 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3874 | 2.3874 | 2.3874 | 0.0 | 81.35 Neigh | 0.030278 | 0.030278 | 0.030278 | 0.0 | 1.03 Comm | 0.12756 | 0.12756 | 0.12756 | 0.0 | 4.35 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.04 Other | | 0.3881 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54234 ave 54234 max 54234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54234 Ave neighs/atom = 467.534 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196142 -20.633938 -20.633938 -19.810562 6.301265 -3.3265667 -62.406385 -20.633938 0 1196200 -20.634153 -20.634153 1.6008945 4.3847288 4.4247897 -4.006835 -20.634153 0 1196300 -20.634159 -20.634159 -0.040829265 -0.1381607 0.36029149 -0.34461859 -20.634159 0 1196400 -20.634159 -20.634159 -0.0039329677 0.018816591 -0.020320649 -0.010294846 -20.634159 0 1196500 -20.634159 -20.634159 0.00023879608 -0.010133273 0.015277332 -0.0044276707 -20.634159 0 1196600 -20.634159 -20.634159 0.00022281526 -0.0015818568 0.00044360721 0.0018066954 -20.634159 0 1196700 -20.634159 -20.634159 0.0024759159 0.0019627858 0.003489168 0.0019757939 -20.634159 0 1196800 -20.634159 -20.634159 -2.0569837e-06 2.7416224e-05 -1.0690746e-05 -2.2896429e-05 -20.634159 0 1196900 -20.634159 -20.634159 4.8189047e-07 5.034653e-07 6.3230721e-07 3.098989e-07 -20.634159 0 1197000 -20.634159 -20.634159 -3.6658299e-10 -5.6105558e-09 2.703905e-09 1.8069018e-09 -20.634159 0 1197060 -20.634159 -20.634159 1.4828411e-09 2.1474855e-09 -9.6238913e-09 1.1924929e-08 -20.634159 0 Loop time of 2.6775 on 1 procs for 918 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6339384087 -20.6341593365 -20.6341593365 Force two-norm initial, final = 0.0828819 2.04731e-11 Force max component initial, final = 0.079717 1.52328e-11 Final line search alpha, max atom move = 1 1.52328e-11 Iterations, force evaluations = 918 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3375 | 2.3375 | 2.3375 | 0.0 | 87.30 Neigh | 0.062054 | 0.062054 | 0.062054 | 0.0 | 2.32 Comm | 0.049578 | 0.049578 | 0.049578 | 0.0 | 1.85 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 0.04 Other | | 0.2271 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54259 ave 54259 max 54259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54259 Ave neighs/atom = 467.75 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 : 1197060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197060 -20.640317 -20.640317 -26.192731 7.5051701 -4.7680871 -81.315277 -20.640317 0 1197100 -20.640669 -20.640669 -0.083778395 -6.6533908 3.0021475 3.399908 -20.640669 0 1197200 -20.640697 -20.640697 -0.64783792 -0.10000233 -0.8160228 -1.0274886 -20.640697 0 1197300 -20.640697 -20.640697 -0.047434962 -0.059867049 -0.029699571 -0.052738267 -20.640697 0 1197400 -20.640697 -20.640697 -0.00068012338 -0.00089797459 -0.0030957723 0.0019533767 -20.640697 0 1197500 -20.640697 -20.640697 -4.5948132e-05 -5.0480076e-05 -4.1026302e-05 -4.6338018e-05 -20.640697 0 1197600 -20.640697 -20.640697 -1.9983414e-05 -4.1049256e-05 3.57705e-06 -2.2478036e-05 -20.640697 0 1197700 -20.640697 -20.640697 -3.1672099e-08 -2.939525e-08 -4.2570858e-08 -2.305019e-08 -20.640697 0 1197720 -20.640697 -20.640697 -2.0876627e-07 -3.849831e-07 -6.2103079e-08 -1.7921264e-07 -20.640697 0 Loop time of 1.98748 on 1 procs for 660 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6403171344 -20.6406972498 -20.6406972498 Force two-norm initial, final = 0.107923 5.61553e-10 Force max component initial, final = 0.103848 4.91507e-10 Final line search alpha, max atom move = 1 4.91507e-10 Iterations, force evaluations = 660 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6059 | 1.6059 | 1.6059 | 0.0 | 80.80 Neigh | 0.057163 | 0.057163 | 0.057163 | 0.0 | 2.88 Comm | 0.068626 | 0.068626 | 0.068626 | 0.0 | 3.45 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.04 Other | | 0.2549 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54332 ave 54332 max 54332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54332 Ave neighs/atom = 468.379 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 : 1197720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197720 -20.648295 -20.648295 -32.213917 8.542447 -5.8906878 -99.293511 -20.648295 0 1197800 -20.648854 -20.648854 2.3110421 5.1691095 9.5695436 -7.8055269 -20.648854 0 1197900 -20.648871 -20.648871 -0.30252968 -0.127537 -0.3194473 -0.46060475 -20.648871 0 1198000 -20.648872 -20.648872 -0.0025216934 0.001519765 -0.0036677952 -0.0054170499 -20.648872 0 1198100 -20.648872 -20.648872 -0.00097406414 0.005206686 0.0042925113 -0.01242139 -20.648872 0 1198200 -20.648872 -20.648872 -0.00016035671 0.00055104435 0.00050977941 -0.0015418939 -20.648872 0 1198300 -20.648872 -20.648872 -9.4327133e-05 0.00021094139 0.00022617291 -0.0007200957 -20.648872 0 1198400 -20.648872 -20.648872 -1.6913779e-05 2.7083383e-05 3.0849263e-05 -0.00010867398 -20.648872 0 1198426 -20.648872 -20.648872 3.0058211e-08 -2.0609453e-07 2.8055936e-07 1.5709798e-08 -20.648872 0 Loop time of 2.11339 on 1 procs for 706 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6482951729 -20.6488715547 -20.6488715547 Force two-norm initial, final = 0.131712 5.19431e-09 Force max component initial, final = 0.126772 1.17118e-09 Final line search alpha, max atom move = 0.5 5.85592e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7868 | 1.7868 | 1.7868 | 0.0 | 84.55 Neigh | 0.059822 | 0.059822 | 0.059822 | 0.0 | 2.83 Comm | 0.092603 | 0.092603 | 0.092603 | 0.0 | 4.38 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.04 Other | | 0.1733 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54317 ave 54317 max 54317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54317 Ave neighs/atom = 468.25 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 : 1198426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198426 -20.657851 -20.657851 -37.364769 9.1777127 -6.6670606 -114.60496 -20.657851 0 1198500 -20.658614 -20.658614 1.2868719 -1.0088081 3.2080166 1.6614074 -20.658614 0 1198600 -20.658642 -20.658642 -0.85666151 -1.2114521 -1.1572392 -0.20129322 -20.658642 0 1198700 -20.658642 -20.658642 -0.035054029 -0.063898379 -0.068295461 0.027031755 -20.658642 0 1198800 -20.658642 -20.658642 -0.16092669 -0.13415881 -0.14085483 -0.20776642 -20.658642 0 1198900 -20.658642 -20.658642 0.0098059709 -0.041054853 -0.033029395 0.10350216 -20.658642 0 1199000 -20.658642 -20.658642 0.013379911 0.016362548 0.015994584 0.007782603 -20.658642 0 1199100 -20.658642 -20.658642 -0.00068467795 0.00063977803 0.00064349891 -0.0033373108 -20.658642 0 1199186 -20.658642 -20.658642 -3.0195176e-06 1.4350193e-05 -1.7657276e-05 -5.75147e-06 -20.658642 0 Loop time of 2.23928 on 1 procs for 760 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6578507938 -20.6586419835 -20.6586419835 Force two-norm initial, final = 0.152026 2.32815e-07 Force max component initial, final = 0.146269 4.84097e-08 Final line search alpha, max atom move = 0.5 2.42048e-08 Iterations, force evaluations = 760 1519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7329 | 1.7329 | 1.7329 | 0.0 | 77.39 Neigh | 0.11417 | 0.11417 | 0.11417 | 0.0 | 5.10 Comm | 0.076749 | 0.076749 | 0.076749 | 0.0 | 3.43 Output | 0.015831 | 0.015831 | 0.015831 | 0.0 | 0.71 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.04 Other | | 0.2988 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54345 ave 54345 max 54345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54345 Ave neighs/atom = 468.491 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 : 1199186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199186 -20.668855 -20.668855 -41.533204 9.5825405 -7.0482103 -127.13394 -20.668855 0 1199200 -20.669653 -20.669653 -8.6367475 -14.649843 1.7262797 -12.986679 -20.669653 0 1199300 -20.669848 -20.669848 -0.82527647 -1.2321901 -0.57367782 -0.66996145 -20.669848 0 1199400 -20.669853 -20.669853 0.23108821 0.08896364 0.2009297 0.40337129 -20.669853 0 1199500 -20.669853 -20.669853 0.13314607 0.17266695 -0.061110391 0.28788166 -20.669853 0 1199600 -20.669853 -20.669853 -9.405592e-06 -0.0085063967 -0.005622603 0.014100783 -20.669853 0 1199700 -20.669853 -20.669853 0.0044330258 0.0051588181 0.0042529046 0.0038873547 -20.669853 0 1199800 -20.669853 -20.669853 -0.00014553559 8.3131817e-05 0.001046768 -0.0015665066 -20.669853 0 1199892 -20.669853 -20.669853 -1.4024732e-08 -1.5209156e-06 9.0753845e-07 5.7130298e-07 -20.669853 0 Loop time of 2.12309 on 1 procs for 706 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6688547468 -20.6698532526 -20.6698532526 Force two-norm initial, final = 0.168652 4.46031e-08 Force max component initial, final = 0.162193 1.10917e-08 Final line search alpha, max atom move = 0.5 5.54583e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7776 | 1.7776 | 1.7776 | 0.0 | 83.73 Neigh | 0.061164 | 0.061164 | 0.061164 | 0.0 | 2.88 Comm | 0.099332 | 0.099332 | 0.099332 | 0.0 | 4.68 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.03 Other | | 0.1841 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54393 ave 54393 max 54393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54393 Ave neighs/atom = 468.905 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 : 1199892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199892 -20.680963 -20.680963 -45.000915 8.460604 -7.4459666 -136.01738 -20.680963 0 1199900 -20.681755 -20.681755 -38.450694 -53.937312 -28.986934 -32.427836 -20.681755 0 1200000 -20.682119 -20.682119 -0.05420796 -0.10842409 0.14174895 -0.19594874 -20.682119 0 1200100 -20.68212 -20.68212 0.036089863 0.034807734 0.02447154 0.048990317 -20.68212 0 1200200 -20.68212 -20.68212 0.014140331 -0.014923524 0.022963892 0.034380626 -20.68212 0 1200300 -20.68212 -20.68212 -0.0057067434 -0.010231994 -0.0055558733 -0.0013323631 -20.68212 0 1200400 -20.68212 -20.68212 -0.00086083286 -0.0015651354 -0.0016571036 0.00063974037 -20.68212 0 1200500 -20.68212 -20.68212 -0.00041320337 -0.00050440878 -0.0049761877 0.0042409864 -20.68212 0 1200505 -20.68212 -20.68212 0.0011730317 0.0044209263 0.001739154 -0.0026409852 -20.68212 0 Loop time of 1.8119 on 1 procs for 613 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6809630845 -20.6821203141 -20.6821203141 Force two-norm initial, final = 0.180283 8.09328e-06 Force max component initial, final = 0.173449 5.6343e-06 Final line search alpha, max atom move = 1 5.6343e-06 Iterations, force evaluations = 613 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4778 | 1.4778 | 1.4778 | 0.0 | 81.56 Neigh | 0.067039 | 0.067039 | 0.067039 | 0.0 | 3.70 Comm | 0.065748 | 0.065748 | 0.065748 | 0.0 | 3.63 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.04 Other | | 0.2004 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54429 ave 54429 max 54429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54429 Ave neighs/atom = 469.216 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 : 1200505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200505 -20.693522 -20.693522 -45.293934 6.7715407 -6.8111793 -135.84216 -20.693522 0 1200600 -20.694667 -20.694667 -4.2573732 -7.1916914 -3.8452241 -1.7352042 -20.694667 0 1200700 -20.694699 -20.694699 -2.1280389 -1.5751904 -1.8886607 -2.9202657 -20.694699 0 1200800 -20.694701 -20.694701 -0.11812289 1.3897487 -0.44495964 -1.2991578 -20.694701 0 1200900 -20.694702 -20.694702 0.013600918 -0.0078060569 0.028745754 0.019863055 -20.694702 0 1201000 -20.694702 -20.694702 0.10736819 0.17727159 0.039106555 0.10572643 -20.694702 0 1201100 -20.694702 -20.694702 -0.0019743821 -0.0068314602 0.0017348459 -0.00082653193 -20.694702 0 1201200 -20.694702 -20.694702 -2.0372603e-05 0.00027848452 -0.00027360063 -6.6001704e-05 -20.694702 0 1201214 -20.694702 -20.694702 2.6290577e-06 6.8478877e-05 -6.1046985e-05 4.5528091e-07 -20.694702 0 Loop time of 2.17372 on 1 procs for 709 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6935216944 -20.6947021023 -20.6947021023 Force two-norm initial, final = 0.180015 2.40247e-07 Force max component initial, final = 0.173144 8.7232e-08 Final line search alpha, max atom move = 0.5 4.3616e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6679 | 1.6679 | 1.6679 | 0.0 | 76.73 Neigh | 0.14615 | 0.14615 | 0.14615 | 0.0 | 6.72 Comm | 0.041597 | 0.041597 | 0.041597 | 0.0 | 1.91 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.03 Other | | 0.3172 | | | 14.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54513 ave 54513 max 54513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54513 Ave neighs/atom = 469.94 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201214 -20.705366 -20.705366 -42.141527 3.5427546 -5.1600152 -124.80732 -20.705366 0 1201300 -20.706341 -20.706341 -0.61694024 -5.288411 -3.2869084 6.7244987 -20.706341 0 1201400 -20.706365 -20.706365 0.14735522 0.26666923 -0.13912922 0.31452565 -20.706365 0 1201500 -20.706365 -20.706365 0.1779194 0.42119412 -0.02234731 0.13491139 -20.706365 0 1201600 -20.706365 -20.706365 -0.0036642442 -0.0064741917 0.0038713983 -0.0083899393 -20.706365 0 1201700 -20.706365 -20.706365 -7.999412e-06 1.2442881e-06 -8.5174823e-06 -1.6725042e-05 -20.706365 0 1201800 -20.706365 -20.706365 -4.8740491e-05 -9.2356877e-05 -3.7998387e-05 -1.5866208e-05 -20.706365 0 1201900 -20.706365 -20.706365 -1.1460507e-06 2.2766145e-06 -1.5254506e-06 -4.1893161e-06 -20.706365 0 1201920 -20.706365 -20.706365 6.4571002e-10 1.3240999e-08 -6.6035849e-09 -4.7002842e-09 -20.706365 0 Loop time of 2.12473 on 1 procs for 706 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7053655233 -20.70636507 -20.70636507 Force two-norm initial, final = 0.165235 5.12148e-10 Force max component initial, final = 0.159006 1.15756e-10 Final line search alpha, max atom move = 0.5 5.78782e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7364 | 1.7364 | 1.7364 | 0.0 | 81.72 Neigh | 0.068564 | 0.068564 | 0.068564 | 0.0 | 3.23 Comm | 0.088053 | 0.088053 | 0.088053 | 0.0 | 4.14 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.04 Other | | 0.2308 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54509 ave 54509 max 54509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54509 Ave neighs/atom = 469.905 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 : 1201920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201920 -20.714808 -20.714808 -32.694553 -0.13808462 -1.8455899 -96.099985 -20.714808 0 1202000 -20.715398 -20.715398 -1.4917168 0.30392997 -4.060335 -0.71874537 -20.715398 0 1202100 -20.715405 -20.715405 0.51492145 0.6577673 1.2663675 -0.37937043 -20.715405 0 1202200 -20.715409 -20.715409 -0.81298413 -1.1618043 -0.32951828 -0.94762985 -20.715409 0 1202300 -20.71541 -20.71541 -0.29708243 -0.47489667 -0.25833801 -0.15801261 -20.71541 0 1202400 -20.71541 -20.71541 -0.016118501 -0.001304179 -0.045768319 -0.001283006 -20.71541 0 1202500 -20.71541 -20.71541 -0.002291826 -0.0025172101 -0.00034759536 -0.0040106724 -20.71541 0 1202600 -20.71541 -20.71541 -0.0002316133 -0.00021444208 -0.00069947661 0.0002190788 -20.71541 0 1202647 -20.71541 -20.71541 -1.0147307e-06 -1.0073322e-05 -1.1718343e-05 1.8747473e-05 -20.71541 0 Loop time of 2.10134 on 1 procs for 727 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7148079115 -20.7154100683 -20.7154100683 Force two-norm initial, final = 0.127267 5.15968e-08 Force max component initial, final = 0.122383 2.38764e-08 Final line search alpha, max atom move = 0.5 1.19382e-08 Iterations, force evaluations = 727 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.734 | 1.734 | 1.734 | 0.0 | 82.52 Neigh | 0.052997 | 0.052997 | 0.052997 | 0.0 | 2.52 Comm | 0.10822 | 0.10822 | 0.10822 | 0.0 | 5.15 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.04 Other | | 0.2051 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54509 ave 54509 max 54509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54509 Ave neighs/atom = 469.905 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 : 1202647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202647 -20.719929 -20.719929 -17.576988 -4.6611343 2.5750042 -50.644834 -20.719929 0 1202700 -20.720093 -20.720093 -0.70432169 0.75910036 -3.8028502 0.9307848 -20.720093 0 1202800 -20.720102 -20.720102 -1.2222908 -2.3869863 -1.6931322 0.41324611 -20.720102 0 1202900 -20.720103 -20.720103 -0.24277057 -0.049958402 -0.98894917 0.31059587 -20.720103 0 1203000 -20.720104 -20.720104 0.42041183 1.0730447 0.18216346 0.0060273573 -20.720104 0 1203100 -20.720104 -20.720104 -0.081037981 -0.10493062 -0.10905472 -0.029128601 -20.720104 0 1203200 -20.720104 -20.720104 -0.0036380937 0.029852683 0.032400971 -0.073167935 -20.720104 0 1203300 -20.720104 -20.720104 0.037712748 0.029659818 0.029388789 0.054089637 -20.720104 0 1203400 -20.720104 -20.720104 -0.00058576852 -0.0011437092 -0.001327007 0.00071341064 -20.720104 0 1203500 -20.720104 -20.720104 0.00014881172 0.00041830286 0.0005349576 -0.00050682528 -20.720104 0 1203600 -20.720104 -20.720104 -3.1203729e-06 -3.7367466e-05 -4.5663907e-05 7.3670255e-05 -20.720104 0 1203700 -20.720104 -20.720104 2.119615e-06 1.9061513e-06 2.0107297e-06 2.4419642e-06 -20.720104 0 1203800 -20.720104 -20.720104 4.83254e-07 7.0350782e-07 2.5514816e-07 4.9110601e-07 -20.720104 0 1203900 -20.720104 -20.720104 -7.2845163e-09 -1.4299006e-08 -1.3192123e-08 5.6375794e-09 -20.720104 0 1203983 -20.720104 -20.720104 3.5736641e-11 5.5384983e-10 -1.4090207e-10 -3.0573783e-10 -20.720104 0 Loop time of 3.9303 on 1 procs for 1336 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7199286578 -20.7201037443 -20.7201037443 Force two-norm initial, final = 0.0676082 8.50605e-13 Force max component initial, final = 0.0644762 7.0498e-13 Final line search alpha, max atom move = 1 7.0498e-13 Iterations, force evaluations = 1336 2669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3131 | 3.3131 | 3.3131 | 0.0 | 84.30 Neigh | 0.021418 | 0.021418 | 0.021418 | 0.0 | 0.54 Comm | 0.14918 | 0.14918 | 0.14918 | 0.0 | 3.80 Output | 0.0043392 | 0.0043392 | 0.0043392 | 0.0 | 0.11 Modify | 0.0014973 | 0.0014973 | 0.0014973 | 0.0 | 0.04 Other | | 0.4407 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54498 ave 54498 max 54498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54498 Ave neighs/atom = 469.81 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203983 -20.719477 -20.719477 1.6778467 -10.038083 8.132386 6.9392371 -20.719477 0 1204000 -20.719494 -20.719494 -0.23630616 -1.9599524 -0.098751818 1.3497858 -20.719494 0 1204100 -20.719498 -20.719498 0.25379631 -0.64007431 0.55967742 0.84178583 -20.719498 0 1204200 -20.719498 -20.719498 -0.039512032 -0.017603349 -0.035417546 -0.0655152 -20.719498 0 1204300 -20.719498 -20.719498 0.056337153 -0.14742263 0.17698794 0.13944615 -20.719498 0 1204400 -20.719498 -20.719498 -0.0034734681 0.010616619 -0.001723059 -0.019313964 -20.719498 0 1204490 -20.719498 -20.719498 -0.00016694006 0.00053923559 0.00051089577 -0.0015509515 -20.719498 0 Loop time of 1.43277 on 1 procs for 507 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7194772854 -20.7194977995 -20.7194977995 Force two-norm initial, final = 0.0198415 2.41013e-06 Force max component initial, final = 0.0127776 1.9742e-06 Final line search alpha, max atom move = 1 1.9742e-06 Iterations, force evaluations = 507 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.188 | 1.188 | 1.188 | 0.0 | 82.91 Neigh | 0.014993 | 0.014993 | 0.014993 | 0.0 | 1.05 Comm | 0.04114 | 0.04114 | 0.04114 | 0.0 | 2.87 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.04 Other | | 0.188 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54557 ave 54557 max 54557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54557 Ave neighs/atom = 470.319 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 : 1204490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204490 -20.713765 -20.713765 22.146576 -12.749349 13.857695 65.331382 -20.713765 0 1204500 -20.713963 -20.713963 16.803023 33.398376 9.4522218 7.5584709 -20.713963 0 1204600 -20.714016 -20.714016 0.0048555656 0.26320639 0.0069283588 -0.25556806 -20.714016 0 1204700 -20.714017 -20.714017 0.038297597 -0.035570238 0.091905486 0.058557545 -20.714017 0 1204800 -20.714017 -20.714017 -0.028960458 -0.11894318 0.03408198 -0.0020201773 -20.714017 0 1204900 -20.714017 -20.714017 -0.009775981 -0.042285935 0.0078600007 0.0050979914 -20.714017 0 1204979 -20.714017 -20.714017 -1.2010712e-05 4.1034907e-05 -4.9803977e-05 -2.7263067e-05 -20.714017 0 Loop time of 1.42548 on 1 procs for 489 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7137652932 -20.7140167473 -20.7140167473 Force two-norm initial, final = 0.0898535 3.05667e-07 Force max component initial, final = 0.0831621 7.04674e-08 Final line search alpha, max atom move = 0.5 3.52337e-08 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1653 | 1.1653 | 1.1653 | 0.0 | 81.75 Neigh | 0.038557 | 0.038557 | 0.038557 | 0.0 | 2.70 Comm | 0.075486 | 0.075486 | 0.075486 | 0.0 | 5.30 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.04 Other | | 0.1455 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54569 ave 54569 max 54569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54569 Ave neighs/atom = 470.422 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 : 1204979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204979 -20.704533 -20.704533 36.162657 -16.139519 17.163018 107.46447 -20.704533 0 1205000 -20.705096 -20.705096 -4.7195639 -0.6705506 -3.6423009 -9.8458403 -20.705096 0 1205100 -20.705166 -20.705166 -0.0065662599 0.074592045 -1.6408128 1.546522 -20.705166 0 1205200 -20.705168 -20.705168 0.1797681 0.20917959 0.17244258 0.15768214 -20.705168 0 1205300 -20.705168 -20.705168 0.039598826 0.10264953 0.055663568 -0.039516617 -20.705168 0 1205400 -20.705168 -20.705168 0.0012267418 0.0033756233 -0.01101089 0.011315492 -20.705168 0 1205500 -20.705168 -20.705168 0.0031051701 -0.0015109406 -0.013276836 0.024103287 -20.705168 0 1205600 -20.705168 -20.705168 0.0010848557 0.0085437297 3.1016686e-05 -0.0053201794 -20.705168 0 1205686 -20.705168 -20.705168 3.6084898e-06 -6.6170492e-06 1.2685219e-05 4.7572998e-06 -20.705168 0 Loop time of 2.14883 on 1 procs for 707 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7045334603 -20.705167858 -20.705167858 Force two-norm initial, final = 0.145433 5.36877e-07 Force max component initial, final = 0.136819 1.34698e-07 Final line search alpha, max atom move = 0.5 6.73491e-08 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7656 | 1.7656 | 1.7656 | 0.0 | 82.16 Neigh | 0.072904 | 0.072904 | 0.072904 | 0.0 | 3.39 Comm | 0.092604 | 0.092604 | 0.092604 | 0.0 | 4.31 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.04 Other | | 0.2168 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54537 ave 54537 max 54537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54537 Ave neighs/atom = 470.147 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205686 -20.693807 -20.693807 44.097523 -17.106131 18.08807 131.31063 -20.693807 0 1205700 -20.694535 -20.694535 -0.7951452 6.5258013 1.0336814 -9.9449183 -20.694535 0 1205800 -20.694704 -20.694704 0.58243298 5.662649 -1.8812368 -2.0341133 -20.694704 0 1205900 -20.694706 -20.694706 0.025795512 0.10142835 0.19638868 -0.22043049 -20.694706 0 1206000 -20.694706 -20.694706 -0.02290973 -0.044886611 -0.01191152 -0.011931059 -20.694706 0 1206100 -20.694706 -20.694706 0.00086539862 0.00058638524 -0.0002015773 0.0022113879 -20.694706 0 1206200 -20.694706 -20.694706 -0.00033624991 0.00078299822 -0.00035393329 -0.0014378147 -20.694706 0 1206300 -20.694706 -20.694706 -2.2228592e-05 -8.3009839e-05 -7.1650079e-05 8.797414e-05 -20.694706 0 1206393 -20.694706 -20.694706 6.574565e-06 7.0517347e-06 6.4636363e-06 6.2083242e-06 -20.694706 0 Loop time of 2.12642 on 1 procs for 707 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6938072977 -20.6947061035 -20.6947061035 Force two-norm initial, final = 0.176573 1.53174e-08 Force max component initial, final = 0.167229 8.98528e-09 Final line search alpha, max atom move = 1 8.98528e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7582 | 1.7582 | 1.7582 | 0.0 | 82.68 Neigh | 0.055179 | 0.055179 | 0.055179 | 0.0 | 2.59 Comm | 0.08487 | 0.08487 | 0.08487 | 0.0 | 3.99 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.04 Other | | 0.2272 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54454 ave 54454 max 54454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54454 Ave neighs/atom = 469.431 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 : 1206393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206393 -20.683104 -20.683104 45.945342 -16.511962 17.360438 136.98755 -20.683104 0 1206400 -20.683742 -20.683742 9.8147941 8.3711872 9.676473 11.396722 -20.683742 0 1206500 -20.684053 -20.684053 -0.31412331 0.54845589 0.21613536 -1.7069612 -20.684053 0 1206600 -20.684056 -20.684056 -0.42917039 -0.06897394 0.13192776 -1.350465 -20.684056 0 1206700 -20.684057 -20.684057 -0.0028072836 -0.0012765527 -0.0035476392 -0.0035976588 -20.684057 0 1206748 -20.684057 -20.684057 2.1819826e-06 6.6832313e-06 3.0524387e-06 -3.189722e-06 -20.684057 0 Loop time of 0.797359 on 1 procs for 355 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6831042262 -20.6840569988 -20.6840569988 Force two-norm initial, final = 0.183645 7.72614e-07 Force max component initial, final = 0.174523 1.60533e-07 Final line search alpha, max atom move = 0.5 8.02663e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60523 | 0.60523 | 0.60523 | 0.0 | 75.90 Neigh | 0.079468 | 0.079468 | 0.079468 | 0.0 | 9.97 Comm | 0.032918 | 0.032918 | 0.032918 | 0.0 | 4.13 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.05 Other | | 0.07926 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54397 ave 54397 max 54397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54397 Ave neighs/atom = 468.94 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 : 1206748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206748 -20.673298 -20.673298 42.59581 -15.967799 15.488861 128.26637 -20.673298 0 1206800 -20.674106 -20.674106 0.68515825 1.8424344 1.4223546 -1.2093142 -20.674106 0 1206900 -20.674136 -20.674136 0.23982846 0.7467376 0.20596812 -0.23322035 -20.674136 0 1207000 -20.674136 -20.674136 0.062376433 0.037630742 0.092441163 0.057057395 -20.674136 0 1207100 -20.674136 -20.674136 0.0044458115 -0.0029447357 0.028458802 -0.012176632 -20.674136 0 1207200 -20.674136 -20.674136 0.00031317108 0.00045178044 0.0015986209 -0.0011108881 -20.674136 0 1207300 -20.674136 -20.674136 -6.3855781e-05 0.00030799422 -0.0011077142 0.00060815265 -20.674136 0 1207400 -20.674136 -20.674136 1.0677907e-05 -0.00048433195 0.00065026589 -0.00013390023 -20.674136 0 1207500 -20.674136 -20.674136 5.8617161e-05 6.2037849e-05 0.00013061688 -1.6803251e-05 -20.674136 0 1207574 -20.674136 -20.674136 6.7549131e-06 5.8751272e-06 1.9299614e-05 -4.9100024e-06 -20.674136 0 Loop time of 2.39544 on 1 procs for 826 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6732980008 -20.6741362763 -20.6741362763 Force two-norm initial, final = 0.171947 3.40707e-08 Force max component initial, final = 0.163476 2.46053e-08 Final line search alpha, max atom move = 1 2.46053e-08 Iterations, force evaluations = 826 1649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.969 | 1.969 | 1.969 | 0.0 | 82.20 Neigh | 0.066849 | 0.066849 | 0.066849 | 0.0 | 2.79 Comm | 0.08079 | 0.08079 | 0.08079 | 0.0 | 3.37 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.04 Other | | 0.2777 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54347 ave 54347 max 54347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54347 Ave neighs/atom = 468.509 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 : 1207574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207574 -20.664822 -20.664822 37.479463 -13.91372 13.012011 113.3401 -20.664822 0 1207600 -20.665416 -20.665416 13.804824 22.54459 2.64235 16.227531 -20.665416 0 1207700 -20.66547 -20.66547 0.42172792 -0.30641157 2.8430648 -1.2714694 -20.66547 0 1207800 -20.665473 -20.665473 -0.22931985 -0.18442329 0.72290907 -1.2264453 -20.665473 0 1207900 -20.665473 -20.665473 0.038253396 0.52354035 -0.22943287 -0.1793473 -20.665473 0 1208000 -20.665474 -20.665474 0.010194763 -0.0014305357 0.012050781 0.019964044 -20.665474 0 1208089 -20.665474 -20.665474 -6.2931907e-05 -3.7163499e-05 -7.4504118e-05 -7.7128105e-05 -20.665474 0 Loop time of 1.50444 on 1 procs for 515 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6648224938 -20.6654736104 -20.6654736104 Force two-norm initial, final = 0.151745 1.8052e-07 Force max component initial, final = 0.144507 9.83345e-08 Final line search alpha, max atom move = 1 9.83345e-08 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2434 | 1.2434 | 1.2434 | 0.0 | 82.65 Neigh | 0.08182 | 0.08182 | 0.08182 | 0.0 | 5.44 Comm | 0.051667 | 0.051667 | 0.051667 | 0.0 | 3.43 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.04 Other | | 0.1268 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54323 ave 54323 max 54323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54323 Ave neighs/atom = 468.302 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 : 1208089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208089 -20.657869 -20.657869 31.18626 -11.139477 10.623812 94.074445 -20.657869 0 1208100 -20.658232 -20.658232 4.0529687 2.3886107 14.758301 -4.9880054 -20.658232 0 1208200 -20.658317 -20.658317 0.12481118 -0.049981861 0.38131194 0.043103452 -20.658317 0 1208300 -20.658318 -20.658318 0.18840582 0.27398657 -0.27382589 0.56505679 -20.658318 0 1208400 -20.658319 -20.658319 0.10629747 -0.019566013 -0.039528028 0.37798646 -20.658319 0 1208500 -20.65832 -20.65832 0.12115895 0.24062133 -0.25364368 0.37649921 -20.65832 0 1208600 -20.65832 -20.65832 9.8437647e-05 -0.15684332 0.14501884 0.012119788 -20.65832 0 1208700 -20.65832 -20.65832 -0.02999934 0.025569087 -0.03853936 -0.077027747 -20.65832 0 1208800 -20.65832 -20.65832 0.00058520888 0.00039749813 0.0005104587 0.00084766981 -20.65832 0 1208900 -20.65832 -20.65832 -0.0027851129 -0.00412799 -0.0011594816 -0.003067867 -20.65832 0 1208923 -20.65832 -20.65832 -0.00023399818 -0.00041123704 -4.482355e-05 -0.00024593394 -20.65832 0 Loop time of 2.39413 on 1 procs for 834 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6578690503 -20.6583204451 -20.6583204451 Force two-norm initial, final = 0.12584 6.33157e-07 Force max component initial, final = 0.119984 5.24673e-07 Final line search alpha, max atom move = 1 5.24673e-07 Iterations, force evaluations = 834 1667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9593 | 1.9593 | 1.9593 | 0.0 | 81.84 Neigh | 0.046603 | 0.046603 | 0.046603 | 0.0 | 1.95 Comm | 0.092993 | 0.092993 | 0.092993 | 0.0 | 3.88 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.04 Other | | 0.2942 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54214 ave 54214 max 54214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54214 Ave neighs/atom = 467.362 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208923 -20.65251 -20.65251 23.905819 -9.275989 8.0521635 72.941284 -20.65251 0 1209000 -20.652777 -20.652777 -1.3629743 -2.1021996 -2.9288735 0.94215034 -20.652777 0 1209100 -20.652782 -20.652782 0.48436964 0.44914925 0.46256388 0.54139578 -20.652782 0 1209200 -20.652784 -20.652784 0.0008084221 0.012078388 0.005515566 -0.015168688 -20.652784 0 1209300 -20.652784 -20.652784 0.000155247 -0.0091547675 0.016100362 -0.0064798531 -20.652784 0 1209400 -20.652784 -20.652784 -0.0069063751 -0.0023652178 -0.01794214 -0.00041176754 -20.652784 0 1209500 -20.652784 -20.652784 7.6884207e-06 -0.00030257068 0.0011070956 -0.00078145962 -20.652784 0 1209595 -20.652784 -20.652784 1.6860947e-05 -0.0010974936 0.00083480792 0.0003132685 -20.652784 0 Loop time of 1.96609 on 1 procs for 672 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6525097457 -20.6527843838 -20.6527843838 Force two-norm initial, final = 0.0976182 1.95428e-06 Force max component initial, final = 0.0930573 1.40053e-06 Final line search alpha, max atom move = 1 1.40053e-06 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6737 | 1.6737 | 1.6737 | 0.0 | 85.13 Neigh | 0.035131 | 0.035131 | 0.035131 | 0.0 | 1.79 Comm | 0.068493 | 0.068493 | 0.068493 | 0.0 | 3.48 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.03 Other | | 0.1879 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54201 ave 54201 max 54201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54201 Ave neighs/atom = 467.25 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 : 1209595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209595 -20.648766 -20.648766 16.352601 -7.0946528 5.4187461 50.733709 -20.648766 0 1209600 -20.648847 -20.648847 -39.551411 -41.26767 -31.240254 -46.14631 -20.648847 0 1209700 -20.648902 -20.648902 0.14657695 0.025337427 0.34344946 0.070943959 -20.648902 0 1209800 -20.648902 -20.648902 0.061491453 0.036543455 -0.030621435 0.17855234 -20.648902 0 1209900 -20.648902 -20.648902 0.00054886491 -0.0014034554 0.0024004199 0.0006496303 -20.648902 0 1209956 -20.648902 -20.648902 -2.5105375e-05 -3.0826449e-05 -3.184771e-05 -1.2641967e-05 -20.648902 0 Loop time of 1.09996 on 1 procs for 361 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6487657573 -20.648901738 -20.648901738 Force two-norm initial, final = 0.0680031 2.36603e-07 Force max component initial, final = 0.0647402 5.8611e-08 Final line search alpha, max atom move = 0.5 2.93055e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88434 | 0.88434 | 0.88434 | 0.0 | 80.40 Neigh | 0.035421 | 0.035421 | 0.035421 | 0.0 | 3.22 Comm | 0.051705 | 0.051705 | 0.051705 | 0.0 | 4.70 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.010767 | 0.010767 | 0.010767 | 0.0 | 0.98 Other | | 0.1176 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54153 ave 54153 max 54153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54153 Ave neighs/atom = 466.836 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 : 1209956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209956 -20.646632 -20.646632 9.914157 -3.3328275 3.1311665 29.944132 -20.646632 0 1210000 -20.646678 -20.646678 -0.024412817 -1.1721911 0.95316188 0.14579079 -20.646678 0 1210100 -20.646679 -20.646679 0.14352206 0.076042542 0.26202518 0.092498468 -20.646679 0 1210200 -20.646679 -20.646679 0.13697439 0.090654185 0.12821618 0.19205282 -20.646679 0 1210300 -20.646679 -20.646679 0.031599636 0.059485286 0.0031355048 0.032178116 -20.646679 0 1210400 -20.64668 -20.64668 0.0072747415 0.0039740291 0.011156171 0.0066940239 -20.64668 0 1210454 -20.64668 -20.64668 -8.0412741e-06 -0.0048901899 0.0018366913 0.0030293748 -20.64668 0 Loop time of 1.40205 on 1 procs for 498 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6466321087 -20.6466795077 -20.6466795077 Force two-norm initial, final = 0.0399523 8.00738e-06 Force max component initial, final = 0.0382172 6.24195e-06 Final line search alpha, max atom move = 1 6.24195e-06 Iterations, force evaluations = 498 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1888 | 1.1888 | 1.1888 | 0.0 | 84.79 Neigh | 0.016039 | 0.016039 | 0.016039 | 0.0 | 1.14 Comm | 0.060005 | 0.060005 | 0.060005 | 0.0 | 4.28 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.04 Other | | 0.1366 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54156 ave 54156 max 54156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54156 Ave neighs/atom = 466.862 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 : 1210454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210454 -20.646105 -20.646105 2.1033574 -1.029952 0.36618188 6.9738423 -20.646105 0 1210500 -20.64611 -20.64611 0.063594155 -0.42036858 -0.43780407 1.0489551 -20.64611 0 1210600 -20.64611 -20.64611 -0.00014691309 0.00083258857 1.5852349e-05 -0.0012891802 -20.64611 0 1210700 -20.64611 -20.64611 -9.6132959e-06 -2.9832416e-05 5.7437747e-06 -4.7512466e-06 -20.64611 0 1210800 -20.64611 -20.64611 1.7128298e-08 1.4311841e-07 -7.3340077e-09 -8.4399506e-08 -20.64611 0 1210830 -20.64611 -20.64611 3.9901913e-10 2.8963679e-09 -2.2325607e-09 5.3325025e-10 -20.64611 0 Loop time of 1.04467 on 1 procs for 376 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6461054714 -20.6461104638 -20.6461104638 Force two-norm initial, final = 0.00958087 3.04229e-11 Force max component initial, final = 0.00890148 7.08633e-12 Final line search alpha, max atom move = 0.5 3.54317e-12 Iterations, force evaluations = 376 751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85042 | 0.85042 | 0.85042 | 0.0 | 81.41 Neigh | 0.0089557 | 0.0089557 | 0.0089557 | 0.0 | 0.86 Comm | 0.06366 | 0.06366 | 0.06366 | 0.0 | 6.09 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.04 Other | | 0.1212 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54121 ave 54121 max 54121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54121 Ave neighs/atom = 466.56 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 : 1210830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210830 -20.647178 -20.647178 -4.3439739 2.184427 -1.7124479 -13.503901 -20.647178 0 1210900 -20.647189 -20.647189 -0.24959187 -0.33576245 -0.70161079 0.28859764 -20.647189 0 1211000 -20.64719 -20.64719 0.081089391 -0.12129257 -0.07823215 0.44279289 -20.64719 0 1211100 -20.64719 -20.64719 -0.026834359 0.086875045 -0.017727925 -0.1496502 -20.64719 0 1211200 -20.64719 -20.64719 -0.043577032 0.0062137312 -0.074918349 -0.062026477 -20.64719 0 1211300 -20.64719 -20.64719 -0.0022845261 0.0009089212 -0.011420523 0.0036580233 -20.64719 0 1211400 -20.64719 -20.64719 -0.00037639189 0.0029336716 -0.0031285783 -0.00093426897 -20.64719 0 1211500 -20.64719 -20.64719 -0.0031237065 -0.0031047815 -0.0018686103 -0.0043977278 -20.64719 0 1211600 -20.64719 -20.64719 -0.0013911054 -0.00042260237 -0.0027492827 -0.0010014312 -20.64719 0 1211700 -20.64719 -20.64719 -9.3409278e-07 1.601235e-05 4.2230859e-05 -6.1045487e-05 -20.64719 0 1211800 -20.64719 -20.64719 3.2010216e-06 4.8311003e-06 2.2888706e-06 2.4830939e-06 -20.64719 0 1211843 -20.64719 -20.64719 -6.6645565e-06 -1.4575415e-05 -9.2749784e-06 3.8567239e-06 -20.64719 0 Loop time of 2.83093 on 1 procs for 1013 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6471782203 -20.6471899613 -20.6471899613 Force two-norm initial, final = 0.0182791 2.30967e-08 Force max component initial, final = 0.0172369 1.86036e-08 Final line search alpha, max atom move = 1 1.86036e-08 Iterations, force evaluations = 1013 2025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.374 | 2.374 | 2.374 | 0.0 | 83.86 Neigh | 0.0017788 | 0.0017788 | 0.0017788 | 0.0 | 0.06 Comm | 0.13255 | 0.13255 | 0.13255 | 0.0 | 4.68 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.01 Modify | 0.009913 | 0.009913 | 0.009913 | 0.0 | 0.35 Other | | 0.3124 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54147 ave 54147 max 54147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54147 Ave neighs/atom = 466.784 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 : 1211843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211843 -20.649856 -20.649856 -11.524077 4.399427 -3.9455126 -35.026147 -20.649856 0 1211900 -20.649922 -20.649922 -0.58857169 0.48893429 -3.4328756 1.1782263 -20.649922 0 1212000 -20.649923 -20.649923 -0.13902299 -0.22074392 -0.26340978 0.067084734 -20.649923 0 1212100 -20.649923 -20.649923 0.075187921 -0.020775049 -0.04541258 0.29175139 -20.649923 0 1212200 -20.649923 -20.649923 0.0049691244 -0.0036011589 -0.004181459 0.022689991 -20.649923 0 1212300 -20.649923 -20.649923 -0.00013198776 -0.00020764393 -0.00017205979 -1.6259576e-05 -20.649923 0 1212400 -20.649923 -20.649923 -5.4530571e-06 -5.0634403e-06 -8.234917e-06 -3.060814e-06 -20.649923 0 1212423 -20.649923 -20.649923 1.5063029e-07 -4.8095995e-08 2.0038524e-07 2.9960162e-07 -20.649923 0 Loop time of 1.64081 on 1 procs for 580 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6498563917 -20.6499232185 -20.6499232185 Force two-norm initial, final = 0.0468038 7.93344e-10 Force max component initial, final = 0.0447067 3.82407e-10 Final line search alpha, max atom move = 1 3.82407e-10 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3455 | 1.3455 | 1.3455 | 0.0 | 82.00 Neigh | 0.025368 | 0.025368 | 0.025368 | 0.0 | 1.55 Comm | 0.09663 | 0.09663 | 0.09663 | 0.0 | 5.89 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.04 Other | | 0.1726 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54321 ave 54321 max 54321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54321 Ave neighs/atom = 468.284 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 : 1212423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212423 -20.654146 -20.654146 -17.435765 6.8490538 -5.690554 -53.465795 -20.654146 0 1212500 -20.654308 -20.654308 -0.81274661 1.8999596 -4.8507969 0.51259745 -20.654308 0 1212600 -20.65431 -20.65431 0.10829399 0.29222679 0.041626947 -0.008971774 -20.65431 0 1212700 -20.65431 -20.65431 -0.14915187 -0.10627296 -0.23938423 -0.10179842 -20.65431 0 1212800 -20.65431 -20.65431 -0.00060710671 -0.003384724 -0.00026061176 0.0018240156 -20.65431 0 1212864 -20.65431 -20.65431 -6.9298969e-05 -0.00048036199 0.00057068946 -0.00029822438 -20.65431 0 Loop time of 1.30617 on 1 procs for 441 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6541461382 -20.6543102877 -20.6543102877 Force two-norm initial, final = 0.0715298 1.05593e-06 Force max component initial, final = 0.0682346 7.2821e-07 Final line search alpha, max atom move = 1 7.2821e-07 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0385 | 1.0385 | 1.0385 | 0.0 | 79.50 Neigh | 0.022663 | 0.022663 | 0.022663 | 0.0 | 1.74 Comm | 0.060348 | 0.060348 | 0.060348 | 0.0 | 4.62 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.010061 | 0.010061 | 0.010061 | 0.0 | 0.77 Other | | 0.1745 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54257 ave 54257 max 54257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54257 Ave neighs/atom = 467.733 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 : 1212864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212864 -20.660041 -20.660041 -23.646535 8.564238 -7.672485 -71.831357 -20.660041 0 1212900 -20.660328 -20.660328 0.1629937 0.50806313 0.60499006 -0.6240721 -20.660328 0 1213000 -20.660341 -20.660341 -0.14499647 0.43204979 -0.53419345 -0.33284576 -20.660341 0 1213100 -20.660342 -20.660342 -0.075780811 -0.16880047 -0.013206069 -0.045335894 -20.660342 0 1213200 -20.660342 -20.660342 -0.16067014 -0.053952715 -0.17949278 -0.24856493 -20.660342 0 1213300 -20.660342 -20.660342 -0.0013596986 0.014083499 -0.0099856343 -0.0081769604 -20.660342 0 1213400 -20.660342 -20.660342 -8.864957e-05 -0.00010159439 -0.00023854192 7.4187596e-05 -20.660342 0 1213500 -20.660342 -20.660342 -7.087036e-07 -3.3969314e-06 4.4734841e-07 8.2347218e-07 -20.660342 0 1213600 -20.660342 -20.660342 -2.651835e-08 -9.5894057e-08 -1.8780586e-07 2.0414487e-07 -20.660342 0 1213700 -20.660342 -20.660342 8.5658788e-09 -3.7413578e-08 -2.1729711e-08 8.4840925e-08 -20.660342 0 1213800 -20.660342 -20.660342 8.468283e-09 -6.6366498e-09 9.8183545e-10 3.1059663e-08 -20.660342 0 1213851 -20.660342 -20.660342 -2.562029e-09 -3.6586859e-09 -3.1742651e-09 -8.5313612e-10 -20.660342 0 Loop time of 2.35822 on 1 procs for 987 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6600408898 -20.6603419521 -20.6603419521 Force two-norm initial, final = 0.0960213 6.63153e-12 Force max component initial, final = 0.0916565 4.66716e-12 Final line search alpha, max atom move = 1 4.66716e-12 Iterations, force evaluations = 987 1973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9885 | 1.9885 | 1.9885 | 0.0 | 84.32 Neigh | 0.026289 | 0.026289 | 0.026289 | 0.0 | 1.11 Comm | 0.11123 | 0.11123 | 0.11123 | 0.0 | 4.72 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.04 Other | | 0.2309 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54351 ave 54351 max 54351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54351 Ave neighs/atom = 468.543 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 : 1213851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213851 -20.667502 -20.667502 -29.467132 10.519301 -9.8977648 -89.022931 -20.667502 0 1213900 -20.667954 -20.667954 0.68481987 0.46814862 0.47894692 1.1073641 -20.667954 0 1214000 -20.667971 -20.667971 -0.51692771 0.26446515 -0.66944263 -1.1458057 -20.667971 0 1214100 -20.667971 -20.667971 0.19940152 0.31542678 0.12880715 0.15397062 -20.667971 0 1214200 -20.667971 -20.667971 -0.049804702 -0.20751365 0.022838472 0.035261073 -20.667971 0 1214300 -20.667971 -20.667971 0.0022889642 0.00071431636 0.00068706084 0.0054655155 -20.667971 0 1214400 -20.667971 -20.667971 1.0426143e-05 1.0927806e-05 1.7135612e-05 3.2150124e-06 -20.667971 0 1214500 -20.667971 -20.667971 1.8876386e-07 5.947679e-08 3.6044031e-07 1.4637446e-07 -20.667971 0 1214522 -20.667971 -20.667971 5.6715179e-08 2.4915691e-08 3.7885898e-08 1.0734395e-07 -20.667971 0 Loop time of 1.99264 on 1 procs for 671 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6675021169 -20.6679713383 -20.6679713383 Force two-norm initial, final = 0.119028 1.5562e-10 Force max component initial, final = 0.113565 1.36939e-10 Final line search alpha, max atom move = 1 1.36939e-10 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7001 | 1.7001 | 1.7001 | 0.0 | 85.32 Neigh | 0.041355 | 0.041355 | 0.041355 | 0.0 | 2.08 Comm | 0.053531 | 0.053531 | 0.053531 | 0.0 | 2.69 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.04 Other | | 0.1968 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54428 ave 54428 max 54428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54428 Ave neighs/atom = 469.207 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 : 1214522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214522 -20.676407 -20.676407 -33.85816 12.643511 -11.30504 -102.91295 -20.676407 0 1214600 -20.677047 -20.677047 -3.9869509 3.4733931 -16.464869 1.0306227 -20.677047 0 1214700 -20.677052 -20.677052 1.1873303 1.5616063 1.2486011 0.75178342 -20.677052 0 1214800 -20.677053 -20.677053 -0.31253611 -0.56724174 -0.12080888 -0.24955772 -20.677053 0 1214900 -20.677053 -20.677053 -0.05001511 0.053457163 -0.29047273 0.08697024 -20.677053 0 1215000 -20.677053 -20.677053 -0.010100797 0.012531159 -0.028315119 -0.014518431 -20.677053 0 1215100 -20.677053 -20.677053 -0.0001948589 -8.9622811e-05 -0.00018564949 -0.0003093044 -20.677053 0 1215200 -20.677053 -20.677053 -1.6363415e-05 1.8879342e-05 -5.6995422e-05 -1.0974166e-05 -20.677053 0 1215300 -20.677053 -20.677053 2.9213339e-07 -6.4815493e-08 -7.1190786e-08 1.0124064e-06 -20.677053 0 1215400 -20.677053 -20.677053 -1.7197461e-07 -1.9884169e-07 -2.3950882e-07 -7.7573323e-08 -20.677053 0 1215455 -20.677053 -20.677053 5.2196196e-09 1.0867772e-08 9.915296e-09 -5.1242087e-09 -20.677053 0 Loop time of 2.79934 on 1 procs for 933 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6764073332 -20.6770533179 -20.6770533179 Force two-norm initial, final = 0.137715 2.00148e-11 Force max component initial, final = 0.131244 1.38537e-11 Final line search alpha, max atom move = 1 1.38537e-11 Iterations, force evaluations = 933 1865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3149 | 2.3149 | 2.3149 | 0.0 | 82.69 Neigh | 0.054029 | 0.054029 | 0.054029 | 0.0 | 1.93 Comm | 0.13437 | 0.13437 | 0.13437 | 0.0 | 4.80 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.04 Other | | 0.2947 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54413 ave 54413 max 54413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54413 Ave neighs/atom = 469.078 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 : 1215455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215455 -20.686473 -20.686473 -37.708694 13.510651 -13.259069 -113.37767 -20.686473 0 1215500 -20.687235 -20.687235 -0.9034189 -1.7928397 -1.7436105 0.82619355 -20.687235 0 1215600 -20.687265 -20.687265 -0.52360703 -0.13232199 -0.14597692 -1.2925222 -20.687265 0 1215700 -20.687266 -20.687266 -0.34602499 0.059104467 -0.48506993 -0.6121095 -20.687266 0 1215800 -20.687266 -20.687266 0.095190182 -0.15959807 0.24112707 0.20404154 -20.687266 0 1215900 -20.687267 -20.687267 0.029244633 -0.051065258 0.10711894 0.031680218 -20.687267 0 1216000 -20.687267 -20.687267 -3.5991386e-05 0.00057098993 -7.2771677e-05 -0.00060619241 -20.687267 0 1216080 -20.687267 -20.687267 -1.4740988e-06 -4.9554337e-05 0.00010964871 -6.4516668e-05 -20.687267 0 Loop time of 1.42182 on 1 procs for 625 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.686472697 -20.6872666473 -20.6872666473 Force two-norm initial, final = 0.151782 1.83337e-07 Force max component initial, final = 0.144539 1.3974e-07 Final line search alpha, max atom move = 1 1.3974e-07 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1075 | 1.1075 | 1.1075 | 0.0 | 77.89 Neigh | 0.10873 | 0.10873 | 0.10873 | 0.0 | 7.65 Comm | 0.057839 | 0.057839 | 0.057839 | 0.0 | 4.07 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.05 Other | | 0.1469 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54405 ave 54405 max 54405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54405 Ave neighs/atom = 469.009 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 : 1216080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216080 -20.697126 -20.697126 -39.416495 14.004555 -14.873149 -117.38089 -20.697126 0 1216100 -20.697869 -20.697869 25.968752 33.226698 29.978316 14.70124 -20.697869 0 1216200 -20.697984 -20.697984 -0.0097936717 -0.21705506 0.2187599 -0.031085847 -20.697984 0 1216300 -20.697985 -20.697985 0.048855696 0.090798218 0.11494558 -0.059176706 -20.697985 0 1216400 -20.697985 -20.697985 0.00091027728 0.00035922745 -0.0007304187 0.0031020231 -20.697985 0 1216500 -20.697985 -20.697985 0.00017318579 0.00044267426 0.00017541299 -9.8529896e-05 -20.697985 0 1216600 -20.697985 -20.697985 5.7938166e-06 -1.1320572e-06 -4.4778711e-06 2.2991378e-05 -20.697985 0 1216700 -20.697985 -20.697985 3.1960089e-07 -1.3518137e-07 8.5171215e-07 2.4227188e-07 -20.697985 0 1216800 -20.697985 -20.697985 -9.3685185e-09 -2.6046132e-08 9.9604062e-09 -1.201983e-08 -20.697985 0 1216900 -20.697985 -20.697985 3.7849978e-10 5.8879351e-10 1.4259664e-10 4.0410917e-10 -20.697985 0 1216935 -20.697985 -20.697985 -6.2057482e-10 1.5141689e-11 -4.0666875e-10 -1.4701974e-09 -20.697985 0 Loop time of 2.32493 on 1 procs for 855 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6971255993 -20.6979846912 -20.6979846912 Force two-norm initial, final = 0.157304 2.28383e-12 Force max component initial, final = 0.149585 1.87367e-12 Final line search alpha, max atom move = 1 1.87367e-12 Iterations, force evaluations = 855 1709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9402 | 1.9402 | 1.9402 | 0.0 | 83.45 Neigh | 0.082325 | 0.082325 | 0.082325 | 0.0 | 3.54 Comm | 0.069279 | 0.069279 | 0.069279 | 0.0 | 2.98 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.04 Other | | 0.2319 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54441 ave 54441 max 54441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54441 Ave neighs/atom = 469.319 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 : 1216935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216935 -20.707378 -20.707378 -37.251095 13.863655 -15.543957 -110.07298 -20.707378 0 1217000 -20.708127 -20.708127 0.76054331 3.9434657 -2.2531928 0.59135705 -20.708127 0 1217100 -20.708141 -20.708141 0.2589694 0.82607061 -0.012913655 -0.036248746 -20.708141 0 1217200 -20.708141 -20.708141 0.060328885 -0.007466862 -0.31763414 0.50608765 -20.708141 0 1217300 -20.708142 -20.708142 0.045746624 -0.041298905 0.22493233 -0.046393553 -20.708142 0 1217400 -20.708142 -20.708142 -0.023816706 -0.14826099 -0.014162125 0.090973001 -20.708142 0 1217500 -20.708142 -20.708142 -0.021315714 -0.023256981 -0.026761103 -0.013929058 -20.708142 0 1217600 -20.708142 -20.708142 -0.0059367079 -0.013098646 0.0024747114 -0.0071861892 -20.708142 0 1217700 -20.708142 -20.708142 0.0025016441 0.0024992567 0.0018870159 0.0031186598 -20.708142 0 1217800 -20.708142 -20.708142 -2.3052003e-05 -0.00016095073 -7.2837139e-05 0.00016463186 -20.708142 0 1217900 -20.708142 -20.708142 -6.6690594e-06 -1.0691303e-05 -5.3794134e-07 -8.777934e-06 -20.708142 0 1218000 -20.708142 -20.708142 -2.539446e-08 -2.1696856e-08 -3.1262289e-08 -2.3224235e-08 -20.708142 0 1218065 -20.708142 -20.708142 -3.9668985e-09 -6.0220629e-09 -4.0718301e-09 -1.8068026e-09 -20.708142 0 Loop time of 2.76478 on 1 procs for 1130 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7073777781 -20.708141736 -20.708141736 Force two-norm initial, final = 0.147931 1.31352e-11 Force max component initial, final = 0.140218 7.6674e-12 Final line search alpha, max atom move = 1 7.6674e-12 Iterations, force evaluations = 1130 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2696 | 2.2696 | 2.2696 | 0.0 | 82.09 Neigh | 0.078669 | 0.078669 | 0.078669 | 0.0 | 2.85 Comm | 0.11015 | 0.11015 | 0.11015 | 0.0 | 3.98 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.01 Modify | 0.0012968 | 0.0012968 | 0.0012968 | 0.0 | 0.05 Other | | 0.3047 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54457 ave 54457 max 54457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54457 Ave neighs/atom = 469.457 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 : 1218065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218065 -20.715695 -20.715695 -29.417319 12.989602 -14.703918 -86.537641 -20.715695 0 1218100 -20.716152 -20.716152 -0.7986647 -7.8327866 -2.3889954 7.8257879 -20.716152 0 1218200 -20.716178 -20.716178 -0.85297102 -0.66616161 -1.1104234 -0.78232803 -20.716178 0 1218300 -20.716179 -20.716179 -0.28271121 -0.30279358 -0.36069323 -0.18464681 -20.716179 0 1218400 -20.716179 -20.716179 -0.099124734 -0.080634045 -0.10278297 -0.11395718 -20.716179 0 1218500 -20.716179 -20.716179 -0.0065960379 -0.0043995558 -0.007878251 -0.0075103069 -20.716179 0 1218600 -20.716179 -20.716179 -0.00035372299 -0.00043818461 8.8174591e-05 -0.00071115895 -20.716179 0 1218654 -20.716179 -20.716179 0.00013261828 7.1628685e-05 0.00017143277 0.0001547934 -20.716179 0 Loop time of 1.16898 on 1 procs for 589 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7156949456 -20.7161787912 -20.7161787912 Force two-norm initial, final = 0.117263 3.25769e-07 Force max component initial, final = 0.110198 2.18265e-07 Final line search alpha, max atom move = 1 2.18265e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93585 | 0.93585 | 0.93585 | 0.0 | 80.06 Neigh | 0.023337 | 0.023337 | 0.023337 | 0.0 | 2.00 Comm | 0.034609 | 0.034609 | 0.034609 | 0.0 | 2.96 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.06 Other | | 0.1743 | | | 14.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54469 ave 54469 max 54469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54469 Ave neighs/atom = 469.56 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 : 1218654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218654 -20.720191 -20.720191 -15.464747 11.058111 -11.641151 -45.811199 -20.720191 0 1218700 -20.720332 -20.720332 0.22763688 0.24568684 -0.11878513 0.55600894 -20.720332 0 1218800 -20.720336 -20.720336 0.14899982 0.22674218 -0.33140331 0.5516606 -20.720336 0 1218900 -20.720336 -20.720336 -0.03582087 -0.026922334 -0.043314763 -0.037225514 -20.720336 0 1219000 -20.720336 -20.720336 -0.0005083502 -0.00037533204 -0.00052226192 -0.00062745664 -20.720336 0 1219100 -20.720336 -20.720336 -2.7053978e-06 -6.5595997e-06 5.2729094e-05 -5.4285688e-05 -20.720336 0 1219200 -20.720336 -20.720336 -7.8401546e-06 6.8780866e-05 -3.6957456e-05 -5.5343873e-05 -20.720336 0 1219300 -20.720336 -20.720336 -3.626704e-07 7.8508491e-06 -3.6929631e-06 -5.2458972e-06 -20.720336 0 1219400 -20.720336 -20.720336 1.1391655e-06 1.5733414e-06 7.1609443e-07 1.1280606e-06 -20.720336 0 1219402 -20.720336 -20.720336 -7.9730437e-07 -9.61556e-08 -7.7952092e-08 -2.2178054e-06 -20.720336 0 Loop time of 1.6523 on 1 procs for 748 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7201912186 -20.7203361122 -20.7203361122 Force two-norm initial, final = 0.0641953 3.2344e-09 Force max component initial, final = 0.0583207 2.82352e-09 Final line search alpha, max atom move = 1 2.82352e-09 Iterations, force evaluations = 748 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3824 | 1.3824 | 1.3824 | 0.0 | 83.66 Neigh | 0.014775 | 0.014775 | 0.014775 | 0.0 | 0.89 Comm | 0.065198 | 0.065198 | 0.065198 | 0.0 | 3.95 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.06 Other | | 0.1888 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54501 ave 54501 max 54501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54501 Ave neighs/atom = 469.836 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 : 1219402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219402 -20.719316 -20.719316 4.2909211 8.3877743 -6.5826992 11.067688 -20.719316 0 1219500 -20.71934 -20.71934 -0.01131024 -0.23136712 0.19400119 0.0034352088 -20.71934 0 1219600 -20.71934 -20.71934 -0.03369847 -0.11581251 0.078358534 -0.063641433 -20.71934 0 1219700 -20.719341 -20.719341 -0.026172767 -0.083343125 0.068881811 -0.064056987 -20.719341 0 1219800 -20.719341 -20.719341 -0.021068571 -0.035066379 -0.011229598 -0.016909736 -20.719341 0 1219900 -20.719341 -20.719341 0.00076166046 -0.0017672604 0.013944427 -0.0098921852 -20.719341 0 1220000 -20.719341 -20.719341 2.3970099e-05 4.0766671e-05 7.7397518e-07 3.0369651e-05 -20.719341 0 1220100 -20.719341 -20.719341 -7.5701682e-06 2.8468706e-06 -3.105627e-05 5.4988951e-06 -20.719341 0 1220108 -20.719341 -20.719341 1.1659285e-09 5.8397762e-07 -1.2349496e-07 -4.5698487e-07 -20.719341 0 Loop time of 1.44074 on 1 procs for 706 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7193159282 -20.7193406198 -20.7193406198 Force two-norm initial, final = 0.020926 2.17596e-09 Force max component initial, final = 0.014088 7.43341e-10 Final line search alpha, max atom move = 0.5 3.7167e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2406 | 1.2406 | 1.2406 | 0.0 | 86.11 Neigh | 0.002692 | 0.002692 | 0.002692 | 0.0 | 0.19 Comm | 0.050047 | 0.050047 | 0.050047 | 0.0 | 3.47 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.06 Other | | 0.1464 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54516 ave 54516 max 54516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54516 Ave neighs/atom = 469.966 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 : 1220108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220108 -20.712885 -20.712885 24.912228 3.8705087 -0.91035851 71.776534 -20.712885 0 1220200 -20.713186 -20.713186 0.68705625 1.288867 0.03049877 0.74180299 -20.713186 0 1220300 -20.713189 -20.713189 -0.03042289 0.46294582 -0.28012912 -0.27408536 -20.713189 0 1220400 -20.713189 -20.713189 -0.11351154 0.16207032 0.042521528 -0.54512646 -20.713189 0 1220500 -20.713189 -20.713189 -0.00118293 -0.01273729 0.0032289593 0.005959541 -20.713189 0 1220600 -20.713189 -20.713189 0.0090906836 0.012951906 0.0028488124 0.011471332 -20.713189 0 1220688 -20.713189 -20.713189 4.1096263e-05 -4.8696206e-05 0.00029813307 -0.00012614808 -20.713189 0 Loop time of 1.52819 on 1 procs for 580 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7128845589 -20.7131893303 -20.7131893303 Force two-norm initial, final = 0.0953566 8.15117e-07 Force max component initial, final = 0.091367 3.79582e-07 Final line search alpha, max atom move = 1 3.79582e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2386 | 1.2386 | 1.2386 | 0.0 | 81.05 Neigh | 0.051159 | 0.051159 | 0.051159 | 0.0 | 3.35 Comm | 0.097444 | 0.097444 | 0.097444 | 0.0 | 6.38 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.04 Other | | 0.1401 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54533 ave 54533 max 54533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54533 Ave neighs/atom = 470.112 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 : 1220688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220688 -20.702348 -20.702348 42.069071 -0.72827193 4.1974719 122.73801 -20.702348 0 1220700 -20.703003 -20.703003 2.7188135 2.286203 2.5873821 3.2828554 -20.703003 0 1220800 -20.703158 -20.703158 -0.039871893 0.099411149 -0.29684779 0.077820966 -20.703158 0 1220900 -20.703159 -20.703159 0.058061365 -0.34141395 0.17533521 0.34026284 -20.703159 0 1221000 -20.703159 -20.703159 -0.038504214 -0.096646876 -0.035524184 0.016658417 -20.703159 0 1221100 -20.703159 -20.703159 -0.011983059 -0.008500132 -0.00034350162 -0.027105544 -20.703159 0 1221200 -20.703159 -20.703159 -7.3816676e-06 -2.9350648e-05 -3.734457e-05 4.4550215e-05 -20.703159 0 1221300 -20.703159 -20.703159 -5.4640934e-07 -9.4945684e-07 -5.9448697e-07 -9.5284198e-08 -20.703159 0 1221400 -20.703159 -20.703159 2.5602945e-08 -3.3829098e-08 3.3044365e-07 -2.1980571e-07 -20.703159 0 1221404 -20.703159 -20.703159 -8.3583351e-09 1.7568046e-08 -1.7159196e-08 -2.5483855e-08 -20.703159 0 Loop time of 1.72784 on 1 procs for 716 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.702347664 -20.7031594879 -20.7031594879 Force two-norm initial, final = 0.162592 7.00063e-11 Force max component initial, final = 0.15627 3.24437e-11 Final line search alpha, max atom move = 0.5 1.62218e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4373 | 1.4373 | 1.4373 | 0.0 | 83.18 Neigh | 0.030357 | 0.030357 | 0.030357 | 0.0 | 1.76 Comm | 0.074475 | 0.074475 | 0.074475 | 0.0 | 4.31 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.05 Other | | 0.1847 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54509 ave 54509 max 54509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54509 Ave neighs/atom = 469.905 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 : 1221404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221404 -20.689826 -20.689826 52.135109 -5.5536927 7.4131618 154.54586 -20.689826 0 1221500 -20.691039 -20.691039 -0.0090964134 -0.41545618 0.40815832 -0.01999138 -20.691039 0 1221600 -20.691045 -20.691045 -0.1188815 0.63845509 -0.71372515 -0.28137444 -20.691045 0 1221700 -20.691045 -20.691045 0.048432154 0.089896755 0.012574872 0.042824836 -20.691045 0 1221800 -20.691046 -20.691046 0.0041854915 0.014045688 -0.0028929851 0.0014037722 -20.691046 0 1221900 -20.691046 -20.691046 -0.00060689949 0.0015051655 -0.011160737 0.0078348732 -20.691046 0 1221954 -20.691046 -20.691046 0.0022851662 0.0039378263 0.0013707676 0.0015469047 -20.691046 0 Loop time of 0.991271 on 1 procs for 550 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6898260613 -20.6910455024 -20.6910455024 Force two-norm initial, final = 0.204748 5.73814e-06 Force max component initial, final = 0.196835 5.01817e-06 Final line search alpha, max atom move = 1 5.01817e-06 Iterations, force evaluations = 550 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74792 | 0.74792 | 0.74792 | 0.0 | 75.45 Neigh | 0.10583 | 0.10583 | 0.10583 | 0.0 | 10.68 Comm | 0.03984 | 0.03984 | 0.03984 | 0.0 | 4.02 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.05 Other | | 0.09701 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54481 ave 54481 max 54481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54481 Ave neighs/atom = 469.664 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 : 1221954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221954 -20.677073 -20.677073 54.971736 -8.8625753 8.8674204 164.91036 -20.677073 0 1222000 -20.678385 -20.678385 -5.6614561 -3.4624749 -9.5397861 -3.9821072 -20.678385 0 1222100 -20.678426 -20.678426 1.5320786 0.51423438 2.4174834 1.664518 -20.678426 0 1222200 -20.678429 -20.678429 0.0074195744 -0.57369954 0.97173682 -0.37577856 -20.678429 0 1222300 -20.67843 -20.67843 -0.035894276 0.057002679 -0.10703615 -0.057649359 -20.67843 0 1222400 -20.67843 -20.67843 -0.0060440467 0.0068765822 0.0018574655 -0.026866188 -20.67843 0 1222500 -20.67843 -20.67843 -0.0013030729 -0.0040115179 0.0033353671 -0.0032330679 -20.67843 0 1222600 -20.67843 -20.67843 -0.00039690789 -0.0017726176 -0.00014896292 0.00073085681 -20.67843 0 1222660 -20.67843 -20.67843 1.5318773e-06 3.7867102e-05 -5.8925495e-06 -2.7378921e-05 -20.67843 0 Loop time of 1.95598 on 1 procs for 706 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6770728444 -20.6784300008 -20.6784300008 Force two-norm initial, final = 0.218651 7.14858e-07 Force max component initial, final = 0.210126 1.58607e-07 Final line search alpha, max atom move = 0.5 7.93037e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6761 | 1.6761 | 1.6761 | 0.0 | 85.69 Neigh | 0.021246 | 0.021246 | 0.021246 | 0.0 | 1.09 Comm | 0.065935 | 0.065935 | 0.065935 | 0.0 | 3.37 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.04 Other | | 0.1917 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54439 ave 54439 max 54439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54439 Ave neighs/atom = 469.302 Neighbor list builds = 19 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222660 -20.665126 -20.665126 53.147267 -10.936661 8.9807355 161.39773 -20.665126 0 1222700 -20.666337 -20.666337 1.5731991 -0.24239106 2.3245582 2.6374302 -20.666337 0 1222800 -20.666399 -20.666399 0.080820838 0.16567005 -0.27791518 0.35470765 -20.666399 0 1222900 -20.6664 -20.6664 0.31036187 0.69569159 0.02721321 0.20818081 -20.6664 0 1223000 -20.6664 -20.6664 -0.11932207 -0.16797647 -0.062000684 -0.12798906 -20.6664 0 1223100 -20.6664 -20.6664 0.029573876 0.018644479 0.026628035 0.043449114 -20.6664 0 1223200 -20.6664 -20.6664 -3.9203025e-05 -0.00015428286 -8.8492486e-05 0.00012516627 -20.6664 0 1223300 -20.6664 -20.6664 -1.4675998e-06 -1.3514289e-06 -9.5677853e-07 -2.094592e-06 -20.6664 0 1223384 -20.6664 -20.6664 -1.3982284e-08 3.0169809e-08 -9.6014431e-09 -6.2515219e-08 -20.6664 0 Loop time of 2.15745 on 1 procs for 724 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6651257671 -20.6664000557 -20.6664000557 Force two-norm initial, final = 0.21403 9.06687e-11 Force max component initial, final = 0.205746 7.96895e-11 Final line search alpha, max atom move = 1 7.96895e-11 Iterations, force evaluations = 724 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7639 | 1.7639 | 1.7639 | 0.0 | 81.76 Neigh | 0.064555 | 0.064555 | 0.064555 | 0.0 | 2.99 Comm | 0.089945 | 0.089945 | 0.089945 | 0.0 | 4.17 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.04 Other | | 0.2381 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54386 ave 54386 max 54386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54386 Ave neighs/atom = 468.845 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 : 1223384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223384 -20.672022 -20.672022 -22.743619 -4.6016567 5.4102051 -69.039407 -20.672022 0 1223400 -20.672253 -20.672253 -4.834282 -9.7210581 -8.143352 3.3615641 -20.672253 0 1223500 -20.672301 -20.672301 -0.25953651 -0.35493319 0.24197148 -0.66564783 -20.672301 0 1223600 -20.672301 -20.672301 0.0029601006 0.022042547 0.022681188 -0.035843434 -20.672301 0 1223700 -20.672301 -20.672301 -0.033331336 -0.017579261 0.0092306309 -0.091645379 -20.672301 0 1223800 -20.672301 -20.672301 0.00059843352 -0.001178029 0.0020715772 0.00090175228 -20.672301 0 1223900 -20.672301 -20.672301 -0.00042852018 -0.0011350811 -0.00035147945 0.00020099997 -20.672301 0 1224000 -20.672301 -20.672301 -1.16155e-05 -3.7369931e-06 -1.2611326e-05 -1.8498181e-05 -20.672301 0 1224033 -20.672301 -20.672301 -5.8226437e-05 -5.8157519e-05 -2.5197399e-05 -9.1324392e-05 -20.672301 0 Loop time of 1.38771 on 1 procs for 649 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6720221309 -20.6723014453 -20.6723014453 Force two-norm initial, final = 0.0916698 1.42018e-07 Force max component initial, final = 0.0880508 1.16475e-07 Final line search alpha, max atom move = 1 1.16475e-07 Iterations, force evaluations = 649 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1413 | 1.1413 | 1.1413 | 0.0 | 82.24 Neigh | 0.051154 | 0.051154 | 0.051154 | 0.0 | 3.69 Comm | 0.043048 | 0.043048 | 0.043048 | 0.0 | 3.10 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.06 Other | | 0.1512 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54390 ave 54390 max 54390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54390 Ave neighs/atom = 468.879 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 : 1224033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224033 -20.660521 -20.660521 47.203966 -12.88676 10.499332 143.99933 -20.660521 0 1224100 -20.661527 -20.661527 -8.5185573 -9.3689365 -7.6245757 -8.5621598 -20.661527 0 1224200 -20.661546 -20.661546 0.7110696 0.54427619 1.240052 0.34888063 -20.661546 0 1224300 -20.661546 -20.661546 0.031207953 -0.00053693787 0.17791235 -0.083751555 -20.661546 0 1224400 -20.661546 -20.661546 0.0024974425 0.02322739 -0.042661353 0.026926291 -20.661546 0 1224500 -20.661546 -20.661546 0.015149288 0.025058771 0.0050269275 0.015362164 -20.661546 0 1224600 -20.661546 -20.661546 -0.0049799861 -0.0012012041 -0.0084675217 -0.0052712325 -20.661546 0 1224700 -20.661546 -20.661546 0.0023432587 0.0046175433 -0.00046857664 0.0028808095 -20.661546 0 1224765 -20.661546 -20.661546 1.6523105e-05 0.0005271593 -0.0004751784 -2.4115869e-06 -20.661546 0 Loop time of 1.40591 on 1 procs for 732 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6605205039 -20.6615461159 -20.6615461159 Force two-norm initial, final = 0.191474 2.06489e-06 Force max component initial, final = 0.18361 6.72512e-07 Final line search alpha, max atom move = 0.5 3.36256e-07 Iterations, force evaluations = 732 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1176 | 1.1176 | 1.1176 | 0.0 | 79.50 Neigh | 0.064357 | 0.064357 | 0.064357 | 0.0 | 4.58 Comm | 0.050905 | 0.050905 | 0.050905 | 0.0 | 3.62 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.07 Other | | 0.1719 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54317 ave 54317 max 54317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54317 Ave neighs/atom = 468.25 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 : 1224765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224765 -20.651407 -20.651407 41.310757 -11.759019 9.0142568 126.67703 -20.651407 0 1224800 -20.652144 -20.652144 -2.0454518 -7.4182281 -4.8030776 6.0849502 -20.652144 0 1224900 -20.652201 -20.652201 1.0801583 2.4299475 -0.47736061 1.287888 -20.652201 0 1225000 -20.652201 -20.652201 -0.021644011 -0.013975054 0.11811282 -0.1690698 -20.652201 0 1225100 -20.652201 -20.652201 -0.04800798 -0.042010623 -0.043165295 -0.05884802 -20.652201 0 1225200 -20.652201 -20.652201 0.0095064605 -0.013091074 0.0023439723 0.039266484 -20.652201 0 1225275 -20.652201 -20.652201 -0.0040003445 -0.0048936073 -0.0065173112 -0.00059011506 -20.652201 0 Loop time of 1.0613 on 1 procs for 510 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6514066996 -20.6522011784 -20.6522011784 Force two-norm initial, final = 0.168408 1.22497e-05 Force max component initial, final = 0.161591 8.31644e-06 Final line search alpha, max atom move = 1 8.31644e-06 Iterations, force evaluations = 510 1019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86507 | 0.86507 | 0.86507 | 0.0 | 81.51 Neigh | 0.048084 | 0.048084 | 0.048084 | 0.0 | 4.53 Comm | 0.035749 | 0.035749 | 0.035749 | 0.0 | 3.37 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.06 Other | | 0.1116 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54286 ave 54286 max 54286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54286 Ave neighs/atom = 467.983 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225275 -20.643877 -20.643877 34.117786 -10.726631 7.4298259 105.65016 -20.643877 0 1225300 -20.644383 -20.644383 1.1845612 -2.8757062 0.0086574986 6.4207323 -20.644383 0 1225400 -20.644433 -20.644433 -0.43890168 0.25032236 -0.34339268 -1.2236347 -20.644433 0 1225500 -20.644434 -20.644434 -0.33151003 -0.4670502 -0.72922707 0.20174717 -20.644434 0 1225600 -20.644435 -20.644435 0.16572983 0.33178068 0.38733303 -0.22192422 -20.644435 0 1225700 -20.644435 -20.644435 0.0034505577 0.020145927 -0.017162887 0.0073686331 -20.644435 0 1225800 -20.644435 -20.644435 0.00015967046 -0.00060178322 0.0019207812 -0.00083998661 -20.644435 0 1225900 -20.644435 -20.644435 7.4545041e-05 0.00016617937 0.00016300423 -0.00010554848 -20.644435 0 1225930 -20.644435 -20.644435 0.00016370354 0.00018890128 0.00010950893 0.00019270042 -20.644435 0 Loop time of 1.4809 on 1 procs for 655 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6438771047 -20.6444350316 -20.6444350316 Force two-norm initial, final = 0.140546 3.74862e-07 Force max component initial, final = 0.134821 2.45904e-07 Final line search alpha, max atom move = 1 2.45904e-07 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2351 | 1.2351 | 1.2351 | 0.0 | 83.40 Neigh | 0.03065 | 0.03065 | 0.03065 | 0.0 | 2.07 Comm | 0.063505 | 0.063505 | 0.063505 | 0.0 | 4.29 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.05 Other | | 0.1508 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54274 ave 54274 max 54274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54274 Ave neighs/atom = 467.879 Neighbor list builds = 25 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 : 1225930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225930 -20.637942 -20.637942 27.190113 -8.7231961 5.7853903 84.508144 -20.637942 0 1226000 -20.638295 -20.638295 5.1693552 -1.9654678 10.332819 7.1407148 -20.638295 0 1226100 -20.638298 -20.638298 0.069572308 0.094465258 0.081989561 0.032262104 -20.638298 0 1226200 -20.638298 -20.638298 0.0024457074 0.0016614913 0.0016506818 0.0040249491 -20.638298 0 1226300 -20.638298 -20.638298 -0.00045015896 -0.00067041074 -0.00022961122 -0.00045045493 -20.638298 0 1226400 -20.638298 -20.638298 1.4311305e-05 -2.2395476e-07 -6.9110441e-06 5.0068914e-05 -20.638298 0 1226500 -20.638298 -20.638298 -5.5812375e-06 -6.9669704e-06 -1.7690339e-05 7.913597e-06 -20.638298 0 1226600 -20.638298 -20.638298 -1.3831121e-06 -1.2917519e-06 -1.0087507e-06 -1.8488337e-06 -20.638298 0 1226618 -20.638298 -20.638298 1.0259829e-06 1.0772413e-06 1.4567776e-07 1.8550295e-06 -20.638298 0 Loop time of 1.48498 on 1 procs for 688 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6379420648 -20.6382984594 -20.6382984594 Force two-norm initial, final = 0.112344 3.00665e-09 Force max component initial, final = 0.107877 2.36798e-09 Final line search alpha, max atom move = 1 2.36798e-09 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2402 | 1.2402 | 1.2402 | 0.0 | 83.51 Neigh | 0.059565 | 0.059565 | 0.059565 | 0.0 | 4.01 Comm | 0.046199 | 0.046199 | 0.046199 | 0.0 | 3.11 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.05 Other | | 0.1382 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54266 ave 54266 max 54266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54266 Ave neighs/atom = 467.81 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 : 1226618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226618 -20.633595 -20.633595 19.670724 -6.9750281 4.2914491 61.69575 -20.633595 0 1226700 -20.633779 -20.633779 1.1282907 0.91835329 0.44897586 2.0175429 -20.633779 0 1226800 -20.633788 -20.633788 0.10418986 1.1276636 0.0905485 -0.90564247 -20.633788 0 1226900 -20.633789 -20.633789 0.13299264 -0.18202635 -0.050422395 0.63142667 -20.633789 0 1227000 -20.633789 -20.633789 -0.035551297 -0.15453463 0.13924208 -0.091361337 -20.633789 0 1227100 -20.633789 -20.633789 -0.0060100127 -0.021647625 -0.011828033 0.01544562 -20.633789 0 1227200 -20.633789 -20.633789 -0.00096991342 -0.00063719333 -0.001180854 -0.0010916929 -20.633789 0 1227300 -20.633789 -20.633789 -0.00047821468 -5.3613685e-05 -0.00041915433 -0.00096187602 -20.633789 0 1227366 -20.633789 -20.633789 -4.5413366e-07 1.7235135e-05 1.5943283e-05 -3.4540818e-05 -20.633789 0 Loop time of 1.27391 on 1 procs for 748 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.633594889 -20.6337893849 -20.6337893849 Force two-norm initial, final = 0.0821251 1.0427e-07 Force max component initial, final = 0.0787772 4.41039e-08 Final line search alpha, max atom move = 0.5 2.20519e-08 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1024 | 1.1024 | 1.1024 | 0.0 | 86.54 Neigh | 0.012801 | 0.012801 | 0.012801 | 0.0 | 1.00 Comm | 0.040521 | 0.040521 | 0.040521 | 0.0 | 3.18 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.06 Other | | 0.1172 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54257 ave 54257 max 54257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54257 Ave neighs/atom = 467.733 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 : 1227366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227366 -20.630805 -20.630805 12.505135 -4.537976 2.6443906 39.408991 -20.630805 0 1227400 -20.630883 -20.630883 -0.90347973 -1.0129205 -1.2438615 -0.45365725 -20.630883 0 1227500 -20.630887 -20.630887 -0.086549215 0.058053197 -0.1366492 -0.18105164 -20.630887 0 1227600 -20.630887 -20.630887 0.029757039 -0.02775581 0.41314202 -0.29611509 -20.630887 0 1227700 -20.630887 -20.630887 -0.067619458 -0.13825128 0.023031022 -0.087638121 -20.630887 0 1227800 -20.630887 -20.630887 0.0016600471 -0.0047986644 0.004537432 0.0052413736 -20.630887 0 1227893 -20.630887 -20.630887 -0.00091567567 -0.00096371376 -0.0010516525 -0.0007316607 -20.630887 0 Loop time of 1.06009 on 1 procs for 527 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6308048804 -20.6308868195 -20.6308868195 Force two-norm initial, final = 0.0524892 2.06382e-06 Force max component initial, final = 0.05033 1.34324e-06 Final line search alpha, max atom move = 1 1.34324e-06 Iterations, force evaluations = 527 1053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85781 | 0.85781 | 0.85781 | 0.0 | 80.92 Neigh | 0.015536 | 0.015536 | 0.015536 | 0.0 | 1.47 Comm | 0.027486 | 0.027486 | 0.027486 | 0.0 | 2.59 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.05 Other | | 0.1586 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54265 ave 54265 max 54265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54265 Ave neighs/atom = 467.802 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 : 1227893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227893 -20.629549 -20.629549 5.8014805 -1.7749076 1.2871489 17.8922 -20.629549 0 1227900 -20.629561 -20.629561 0.74454733 0.35071866 0.55040533 1.332518 -20.629561 0 1228000 -20.629567 -20.629567 -0.26806348 0.066047837 -0.15334208 -0.71689621 -20.629567 0 1228100 -20.629567 -20.629567 -0.18513168 -0.35102804 0.022439425 -0.22680641 -20.629567 0 1228200 -20.629567 -20.629567 0.032534668 0.071591913 -0.089421092 0.11543318 -20.629567 0 1228300 -20.629567 -20.629567 -0.0035962922 0.00083503996 -0.016982221 0.0053583047 -20.629567 0 1228400 -20.629567 -20.629567 9.0350468e-05 0.0001420593 1.4540515e-05 0.00011445159 -20.629567 0 1228500 -20.629567 -20.629567 2.8576173e-06 -7.9529047e-07 8.6416617e-06 7.2648062e-07 -20.629567 0 1228600 -20.629567 -20.629567 -6.3226597e-07 -6.4491585e-07 -6.1438864e-07 -6.3749342e-07 -20.629567 0 1228691 -20.629567 -20.629567 -1.3972975e-07 -4.680778e-07 -1.6850211e-07 2.1739065e-07 -20.629567 0 Loop time of 1.44271 on 1 procs for 798 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6295486838 -20.6295674451 -20.6295674451 Force two-norm initial, final = 0.0238635 8.77751e-10 Force max component initial, final = 0.0228534 5.97907e-10 Final line search alpha, max atom move = 1 5.97907e-10 Iterations, force evaluations = 798 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2315 | 1.2315 | 1.2315 | 0.0 | 85.36 Neigh | 0.0045209 | 0.0045209 | 0.0045209 | 0.0 | 0.31 Comm | 0.041739 | 0.041739 | 0.041739 | 0.0 | 2.89 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.05 Other | | 0.164 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54226 ave 54226 max 54226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54226 Ave neighs/atom = 467.466 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 : 1228691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228691 -20.629823 -20.629823 -0.91640977 0.64797552 -0.2114835 -3.1857213 -20.629823 0 1228700 -20.629825 -20.629825 -1.0436173 -2.1856792 -0.98786032 0.042687582 -20.629825 0 1228800 -20.629825 -20.629825 -0.25715326 -0.074839239 -0.26199505 -0.43462548 -20.629825 0 1228900 -20.629825 -20.629825 0.057379303 0.066196752 0.16436066 -0.058419508 -20.629825 0 1229000 -20.629825 -20.629825 0.0089150926 0.0060925121 -0.0071016818 0.027754448 -20.629825 0 1229100 -20.629825 -20.629825 0.00063596087 3.4569495e-05 0.001711932 0.00016138113 -20.629825 0 1229200 -20.629825 -20.629825 0.0011430343 0.00015397935 0.0016671335 0.0016079899 -20.629825 0 1229300 -20.629825 -20.629825 0.0010354535 0.0030778458 0.0018260928 -0.0017975779 -20.629825 0 1229400 -20.629825 -20.629825 1.4971867e-05 -5.2468537e-05 -5.3321035e-05 0.00015070517 -20.629825 0 1229472 -20.629825 -20.629825 -0.00013780694 -0.00022199962 -6.6231324e-05 -0.00012518989 -20.629825 0 Loop time of 1.84437 on 1 procs for 781 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6298230946 -20.629825442 -20.629825442 Force two-norm initial, final = 0.00470971 3.4267e-07 Force max component initial, final = 0.00406932 2.8357e-07 Final line search alpha, max atom move = 1 2.8357e-07 Iterations, force evaluations = 781 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6085 | 1.6085 | 1.6085 | 0.0 | 87.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085642 | 0.085642 | 0.085642 | 0.0 | 4.64 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.05 Other | | 0.1492 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54252 ave 54252 max 54252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54252 Ave neighs/atom = 467.69 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 : 1229472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229472 -20.631625 -20.631625 -7.5207415 2.8373579 -1.5072239 -23.892359 -20.631625 0 1229500 -20.631652 -20.631652 0.98805396 3.0245898 -1.0208583 0.96043033 -20.631652 0 1229600 -20.631658 -20.631658 0.03495521 -0.04066765 0.16674965 -0.021216376 -20.631658 0 1229700 -20.631658 -20.631658 0.11496361 0.21328965 -0.0361835 0.16778469 -20.631658 0 1229800 -20.631658 -20.631658 0.0093364907 0.028277453 0.024773718 -0.025041699 -20.631658 0 1229900 -20.631658 -20.631658 0.0031680418 -0.0076194323 0.016323894 0.00079966312 -20.631658 0 1230000 -20.631658 -20.631658 0.00048986802 0.00084492651 0.00025895349 0.00036572406 -20.631658 0 1230024 -20.631658 -20.631658 1.8942515e-05 1.9293501e-05 -3.7140462e-05 7.4674507e-05 -20.631658 0 Loop time of 1.16091 on 1 procs for 552 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6316253336 -20.6316578537 -20.6316578537 Force two-norm initial, final = 0.0318418 1.1874e-07 Force max component initial, final = 0.0305189 9.53855e-08 Final line search alpha, max atom move = 1 9.53855e-08 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95623 | 0.95623 | 0.95623 | 0.0 | 82.37 Neigh | 0.016837 | 0.016837 | 0.016837 | 0.0 | 1.45 Comm | 0.04584 | 0.04584 | 0.04584 | 0.0 | 3.95 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.06 Other | | 0.1412 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54270 ave 54270 max 54270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54270 Ave neighs/atom = 467.845 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 : 1230024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230024 -20.634969 -20.634969 -13.836348 5.0958967 -2.9264445 -43.678495 -20.634969 0 1230100 -20.635075 -20.635075 0.65645747 0.44764196 0.59233466 0.92939579 -20.635075 0 1230200 -20.635076 -20.635076 0.31245354 0.33914528 0.36878248 0.22943288 -20.635076 0 1230300 -20.635076 -20.635076 -0.043105182 -0.016625258 -0.040236744 -0.072453543 -20.635076 0 1230400 -20.635076 -20.635076 -0.046485182 -0.043457032 -0.042351432 -0.053647082 -20.635076 0 1230441 -20.635076 -20.635076 0.00096477698 -0.004167298 0.0065482095 0.00051341941 -20.635076 0 Loop time of 0.914783 on 1 procs for 417 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6349686604 -20.6350760885 -20.6350760885 Force two-norm initial, final = 0.0581623 1.02977e-05 Force max component initial, final = 0.0557882 8.36253e-06 Final line search alpha, max atom move = 1 8.36253e-06 Iterations, force evaluations = 417 833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76712 | 0.76712 | 0.76712 | 0.0 | 83.86 Neigh | 0.011736 | 0.011736 | 0.011736 | 0.0 | 1.28 Comm | 0.041034 | 0.041034 | 0.041034 | 0.0 | 4.49 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.05 Other | | 0.09433 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54221 ave 54221 max 54221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54221 Ave neighs/atom = 467.422 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 : 1230441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230441 -20.639875 -20.639875 -20.389753 6.5091521 -4.4164891 -63.261922 -20.639875 0 1230500 -20.640095 -20.640095 -0.37052453 -3.2530973 1.7224958 0.41902793 -20.640095 0 1230600 -20.640099 -20.640099 0.45978438 0.19319967 0.16699873 1.0191547 -20.640099 0 1230700 -20.640101 -20.640101 0.032431249 0.36657607 -0.018668697 -0.25061362 -20.640101 0 1230800 -20.640102 -20.640102 0.0080891736 0.43375631 -0.50905585 0.099567058 -20.640102 0 1230900 -20.640102 -20.640102 -0.018292069 -0.034927497 -0.026510055 0.0065613454 -20.640102 0 1231000 -20.640102 -20.640102 0.0085282819 0.0071519107 0.029071371 -0.010638436 -20.640102 0 1231070 -20.640102 -20.640102 -0.0031128166 -0.0054946638 0.0048358746 -0.0086796607 -20.640102 0 Loop time of 1.39816 on 1 procs for 629 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6398754883 -20.6401022067 -20.6401022067 Force two-norm initial, final = 0.0841022 1.52261e-05 Force max component initial, final = 0.0807889 1.10844e-05 Final line search alpha, max atom move = 1 1.10844e-05 Iterations, force evaluations = 629 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1772 | 1.1772 | 1.1772 | 0.0 | 84.19 Neigh | 0.019743 | 0.019743 | 0.019743 | 0.0 | 1.41 Comm | 0.059435 | 0.059435 | 0.059435 | 0.0 | 4.25 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.05 Other | | 0.141 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54299 ave 54299 max 54299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54299 Ave neighs/atom = 468.095 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 : 1231070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231070 -20.646373 -20.646373 -26.565062 8.1087206 -5.7659026 -82.038004 -20.646373 0 1231100 -20.646715 -20.646715 1.8571431 5.6987181 -8.0239381 7.8966494 -20.646715 0 1231200 -20.64676 -20.64676 -0.96615706 -0.55460043 -0.89470562 -1.4491651 -20.64676 0 1231300 -20.64676 -20.64676 0.21130347 0.16875928 0.18812464 0.2770265 -20.64676 0 1231400 -20.64676 -20.64676 -0.0074502805 0.029391499 0.015133343 -0.066875683 -20.64676 0 1231500 -20.64676 -20.64676 0.019870357 0.028042182 0.035175494 -0.0036066065 -20.64676 0 1231546 -20.64676 -20.64676 0.00013803305 -0.00025729702 0.00071879202 -4.7395849e-05 -20.64676 0 Loop time of 1.38474 on 1 procs for 476 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6463730126 -20.6467604679 -20.6467604679 Force two-norm initial, final = 0.109011 1.65514e-06 Force max component initial, final = 0.104744 9.17494e-07 Final line search alpha, max atom move = 1 9.17494e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.12 | 1.12 | 1.12 | 0.0 | 80.88 Neigh | 0.034004 | 0.034004 | 0.034004 | 0.0 | 2.46 Comm | 0.076318 | 0.076318 | 0.076318 | 0.0 | 5.51 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.04 Other | | 0.1538 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54324 ave 54324 max 54324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54324 Ave neighs/atom = 468.31 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 : 1231546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231546 -20.654465 -20.654465 -31.97254 9.4977566 -6.8024615 -98.612914 -20.654465 0 1231600 -20.655009 -20.655009 -3.3329978 2.0541175 -22.785575 10.732464 -20.655009 0 1231700 -20.65504 -20.65504 0.28976604 -2.1053252 2.0118201 0.96280325 -20.65504 0 1231800 -20.655041 -20.655041 -0.012803708 -0.021294231 0.012143001 -0.029259893 -20.655041 0 1231900 -20.655041 -20.655041 -0.0016399368 -0.0019212646 -0.0017102927 -0.001288253 -20.655041 0 1232000 -20.655041 -20.655041 -0.0011401689 -0.0010957604 -0.00061422466 -0.0017105216 -20.655041 0 1232100 -20.655041 -20.655041 -1.8668204e-05 6.9167248e-05 -0.0001271623 1.9904446e-06 -20.655041 0 1232200 -20.655041 -20.655041 2.2508104e-05 1.4369735e-05 2.1952947e-05 3.1201631e-05 -20.655041 0 1232252 -20.655041 -20.655041 2.3929497e-09 -1.7527944e-08 3.5328149e-08 -1.0621355e-08 -20.655041 0 Loop time of 1.26066 on 1 procs for 706 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.654465053 -20.6550409951 -20.6550409951 Force two-norm initial, final = 0.131068 2.0362e-09 Force max component initial, final = 0.12587 4.42819e-10 Final line search alpha, max atom move = 0.5 2.2141e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0238 | 1.0238 | 1.0238 | 0.0 | 81.21 Neigh | 0.061614 | 0.061614 | 0.061614 | 0.0 | 4.89 Comm | 0.039739 | 0.039739 | 0.039739 | 0.0 | 3.15 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.06 Other | | 0.1347 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54353 ave 54353 max 54353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54353 Ave neighs/atom = 468.56 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 : 1232252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232252 -20.664078 -20.664078 -36.944322 10.334405 -7.7178076 -113.44956 -20.664078 0 1232300 -20.664812 -20.664812 0.18719298 -11.749872 13.122635 -0.81118439 -20.664812 0 1232400 -20.664859 -20.664859 -0.028769727 -0.061917992 -0.029387131 0.00499594 -20.664859 0 1232500 -20.664859 -20.664859 -0.039777229 -0.091645113 -0.077329068 0.049642494 -20.664859 0 1232600 -20.664859 -20.664859 -0.00012988555 -0.00096483805 -4.6248704e-05 0.00062143012 -20.664859 0 1232700 -20.664859 -20.664859 -8.7895027e-06 -3.2845303e-06 -1.0365721e-05 -1.2718257e-05 -20.664859 0 1232800 -20.664859 -20.664859 8.7785426e-07 -1.9571272e-06 6.8315971e-06 -2.2409072e-06 -20.664859 0 1232855 -20.664859 -20.664859 1.0568198e-06 1.0334847e-06 1.1277065e-06 1.0092684e-06 -20.664859 0 Loop time of 1.2786 on 1 procs for 603 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6640777106 -20.6648593279 -20.6648593279 Force two-norm initial, final = 0.150763 2.34606e-09 Force max component initial, final = 0.144757 1.4384e-09 Final line search alpha, max atom move = 1 1.4384e-09 Iterations, force evaluations = 603 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0462 | 1.0462 | 1.0462 | 0.0 | 81.83 Neigh | 0.041003 | 0.041003 | 0.041003 | 0.0 | 3.21 Comm | 0.063027 | 0.063027 | 0.063027 | 0.0 | 4.93 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.05 Other | | 0.1276 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54365 ave 54365 max 54365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54365 Ave neighs/atom = 468.664 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232855 -20.675013 -20.675013 -41.279685 10.339554 -8.9888528 -125.18976 -20.675013 0 1232900 -20.675936 -20.675936 -2.1969585 -1.6209646 -1.8386117 -3.1312991 -20.675936 0 1233000 -20.67598 -20.67598 0.9049625 1.4673938 0.63957459 0.60791911 -20.67598 0 1233100 -20.675981 -20.675981 0.10740725 0.22155749 0.49945903 -0.39879478 -20.675981 0 1233200 -20.675981 -20.675981 0.18961061 -0.0038023895 0.18799759 0.38463662 -20.675981 0 1233300 -20.675982 -20.675982 8.0892089e-05 -0.0023773662 -0.00050109097 0.0031211334 -20.675982 0 1233400 -20.675982 -20.675982 1.6220694e-05 0.00018376812 0.00011029102 -0.00024539705 -20.675982 0 1233500 -20.675982 -20.675982 -1.3829787e-06 -2.3691197e-06 -2.0133831e-06 2.3356655e-07 -20.675982 0 1233600 -20.675982 -20.675982 -1.3517559e-08 -1.8610754e-08 3.2273013e-10 -2.2264654e-08 -20.675982 0 1233656 -20.675982 -20.675982 -1.1016719e-08 -5.4959232e-09 -1.8832464e-08 -8.7217681e-09 -20.675982 0 Loop time of 2.23047 on 1 procs for 801 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6750132768 -20.675981635 -20.675981635 Force two-norm initial, final = 0.16633 3.12103e-11 Force max component initial, final = 0.159673 2.40109e-11 Final line search alpha, max atom move = 1 2.40109e-11 Iterations, force evaluations = 801 1601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8275 | 1.8275 | 1.8275 | 0.0 | 81.93 Neigh | 0.085946 | 0.085946 | 0.085946 | 0.0 | 3.85 Comm | 0.079224 | 0.079224 | 0.079224 | 0.0 | 3.55 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.04 Other | | 0.2367 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54421 ave 54421 max 54421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54421 Ave neighs/atom = 469.147 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 : 1233656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233656 -20.686834 -20.686834 -43.790683 9.6700006 -9.2917844 -131.75027 -20.686834 0 1233700 -20.687866 -20.687866 -15.646615 -12.895386 -14.470344 -19.574117 -20.687866 0 1233800 -20.687918 -20.687918 0.051320901 0.038497091 0.12941366 -0.013948054 -20.687918 0 1233900 -20.687918 -20.687918 -0.21388497 -0.41971882 -0.11406088 -0.10787521 -20.687918 0 1234000 -20.687918 -20.687918 -0.017625733 0.0094628424 -0.0067230384 -0.055617002 -20.687918 0 1234100 -20.687918 -20.687918 0.0057135359 0.0056001993 -0.0052469579 0.016787367 -20.687918 0 1234200 -20.687918 -20.687918 -0.00021645936 0.0027823444 -0.0038403004 0.00040857794 -20.687918 0 1234300 -20.687918 -20.687918 -0.00010180962 -3.462474e-05 -0.00020435933 -6.6444782e-05 -20.687918 0 1234362 -20.687918 -20.687918 3.2476421e-07 -2.0835677e-07 9.8873224e-07 1.9391716e-07 -20.687918 0 Loop time of 1.34076 on 1 procs for 706 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6868336925 -20.687917922 -20.687917922 Force two-norm initial, final = 0.174913 6.74931e-08 Force max component initial, final = 0.167968 1.60821e-08 Final line search alpha, max atom move = 0.5 8.04103e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0918 | 1.0918 | 1.0918 | 0.0 | 81.43 Neigh | 0.057065 | 0.057065 | 0.057065 | 0.0 | 4.26 Comm | 0.045286 | 0.045286 | 0.045286 | 0.0 | 3.38 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.06 Other | | 0.1456 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54477 ave 54477 max 54477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54477 Ave neighs/atom = 469.629 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 : 1234362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234362 -20.69872 -20.69872 -42.876674 7.9617184 -8.8783164 -127.71342 -20.69872 0 1234400 -20.699698 -20.699698 -2.6626385 -5.2900315 -2.1915048 -0.50637907 -20.699698 0 1234500 -20.699762 -20.699762 0.039168522 -0.48677404 -0.11701121 0.72129081 -20.699762 0 1234600 -20.699763 -20.699763 0.21198914 0.38312467 0.12846153 0.12438124 -20.699763 0 1234700 -20.699763 -20.699763 3.5817244e-05 3.9452983e-05 6.9309687e-05 -1.3109367e-06 -20.699763 0 1234800 -20.699763 -20.699763 -1.6483369e-05 -1.5969519e-05 -1.3036165e-05 -2.0444421e-05 -20.699763 0 1234900 -20.699763 -20.699763 -5.5395589e-08 -8.8244588e-08 -9.2444456e-08 1.4502278e-08 -20.699763 0 1234908 -20.699763 -20.699763 4.0957728e-08 5.4447764e-08 5.246927e-08 1.595615e-08 -20.699763 0 Loop time of 1.038 on 1 procs for 546 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6987203158 -20.6997626932 -20.6997626932 Force two-norm initial, final = 0.16955 1.86314e-10 Force max component initial, final = 0.162749 6.93454e-11 Final line search alpha, max atom move = 1 6.93454e-11 Iterations, force evaluations = 546 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82747 | 0.82747 | 0.82747 | 0.0 | 79.72 Neigh | 0.054605 | 0.054605 | 0.054605 | 0.0 | 5.26 Comm | 0.034014 | 0.034014 | 0.034014 | 0.0 | 3.28 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.06 Other | | 0.1212 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54509 ave 54509 max 54509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54509 Ave neighs/atom = 469.905 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 : 1234908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234908 -20.709319 -20.709319 -37.189313 5.7218409 -7.1186672 -110.17111 -20.709319 0 1235000 -20.710093 -20.710093 -0.68377334 -0.81510712 -0.54268062 -0.69353229 -20.710093 0 1235100 -20.710104 -20.710104 0.19939778 0.15492815 0.1520329 0.2912323 -20.710104 0 1235200 -20.710104 -20.710104 0.022168098 0.028169604 0.026427702 0.011906989 -20.710104 0 1235300 -20.710104 -20.710104 0.0046741012 0.0017435166 0.0074045053 0.0048742817 -20.710104 0 1235400 -20.710104 -20.710104 0.00042887097 0.00044134456 0.00016967679 0.00067559155 -20.710104 0 1235500 -20.710104 -20.710104 8.214294e-05 -0.00015492044 -7.7444121e-05 0.00047879338 -20.710104 0 1235600 -20.710104 -20.710104 0.00013524828 0.00013764327 0.00013896899 0.00012913256 -20.710104 0 1235700 -20.710104 -20.710104 -4.5895797e-06 -3.9122353e-06 -4.8444383e-06 -5.0120655e-06 -20.710104 0 1235800 -20.710104 -20.710104 6.1316781e-07 6.8788885e-07 7.4494586e-08 1.07712e-06 -20.710104 0 1235900 -20.710104 -20.710104 -2.4369222e-08 4.7640973e-08 -5.0365227e-08 -7.0383411e-08 -20.710104 0 1235960 -20.710104 -20.710104 -6.1471056e-10 1.6014269e-10 -7.5994084e-10 -1.2443335e-09 -20.710104 0 Loop time of 1.75984 on 1 procs for 1052 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7093188403 -20.7101037346 -20.7101037346 Force two-norm initial, final = 0.146263 2.55189e-12 Force max component initial, final = 0.140334 1.58513e-12 Final line search alpha, max atom move = 1 1.58513e-12 Iterations, force evaluations = 1052 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4913 | 1.4913 | 1.4913 | 0.0 | 84.74 Neigh | 0.025101 | 0.025101 | 0.025101 | 0.0 | 1.43 Comm | 0.059114 | 0.059114 | 0.059114 | 0.0 | 3.36 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0011446 | 0.0011446 | 0.0011446 | 0.0 | 0.07 Other | | 0.183 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54481 ave 54481 max 54481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54481 Ave neighs/atom = 469.664 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 : 1235960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235960 -20.716789 -20.716789 -26.248114 1.9530645 -4.1041564 -76.59325 -20.716789 0 1236000 -20.717143 -20.717143 0.31171307 -0.34636495 2.9148469 -1.6333428 -20.717143 0 1236100 -20.717165 -20.717165 -0.31461996 -1.0196046 0.11100168 -0.035256962 -20.717165 0 1236200 -20.717166 -20.717166 -0.065675926 -0.24085404 0.25396994 -0.21014368 -20.717166 0 1236300 -20.717166 -20.717166 0.32089996 0.42271913 0.16034177 0.37963896 -20.717166 0 1236400 -20.717166 -20.717166 0.0010344079 -0.0077955572 0.0051174002 0.0057813807 -20.717166 0 1236500 -20.717166 -20.717166 6.9969357e-05 0.00046760253 -0.00051227524 0.00025458078 -20.717166 0 1236538 -20.717166 -20.717166 0.00019977414 0.00070360834 0.00042369895 -0.00052798488 -20.717166 0 Loop time of 1.14289 on 1 procs for 578 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7167886495 -20.7171664913 -20.7171664913 Force two-norm initial, final = 0.101578 1.2526e-06 Force max component initial, final = 0.0975287 8.95632e-07 Final line search alpha, max atom move = 1 8.95632e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93148 | 0.93148 | 0.93148 | 0.0 | 81.50 Neigh | 0.021151 | 0.021151 | 0.021151 | 0.0 | 1.85 Comm | 0.045399 | 0.045399 | 0.045399 | 0.0 | 3.97 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.06 Other | | 0.144 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54521 ave 54521 max 54521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54521 Ave neighs/atom = 470.009 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 : 1236538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236538 -20.719352 -20.719352 -8.4367632 -1.7745342 0.96097422 -24.49673 -20.719352 0 1236600 -20.719404 -20.719404 -0.2929205 -0.055817163 0.1596456 -0.98258992 -20.719404 0 1236700 -20.719405 -20.719405 -0.10361952 -0.069296958 0.39101475 -0.63257635 -20.719405 0 1236800 -20.719406 -20.719406 0.26014117 0.57151044 0.32293411 -0.11402105 -20.719406 0 1236900 -20.719406 -20.719406 0.015553442 0.044844821 -0.03614122 0.037956724 -20.719406 0 1237000 -20.719406 -20.719406 -0.0010376279 -0.00028902708 0.00099575618 -0.0038196129 -20.719406 0 1237100 -20.719406 -20.719406 -1.044309e-05 -2.6307578e-05 -8.6359096e-05 8.1337404e-05 -20.719406 0 1237200 -20.719406 -20.719406 -5.5622312e-07 -2.9147569e-06 4.0449996e-06 -2.7989121e-06 -20.719406 0 1237244 -20.719406 -20.719406 5.4643796e-10 2.946091e-09 -2.7168397e-09 1.4100626e-09 -20.719406 0 Loop time of 1.47003 on 1 procs for 706 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7193524806 -20.7194063309 -20.7194063309 Force two-norm initial, final = 0.0330781 4.30884e-11 Force max component initial, final = 0.0311851 1.0975e-11 Final line search alpha, max atom move = 0.5 5.48748e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.252 | 1.252 | 1.252 | 0.0 | 85.17 Neigh | 0.02436 | 0.02436 | 0.02436 | 0.0 | 1.66 Comm | 0.038837 | 0.038837 | 0.038837 | 0.0 | 2.64 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.05 Other | | 0.1539 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54542 ave 54542 max 54542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54542 Ave neighs/atom = 470.19 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237244 -20.716257 -20.716257 11.761934 -6.5336173 6.6336434 35.185775 -20.716257 0 1237300 -20.716344 -20.716344 0.14982831 0.36171644 0.15059105 -0.062822557 -20.716344 0 1237400 -20.716345 -20.716345 0.098982904 0.22212269 0.063418101 0.011407918 -20.716345 0 1237500 -20.716345 -20.716345 -0.0019349271 -0.049849502 0.078940404 -0.034895683 -20.716345 0 1237600 -20.716345 -20.716345 0.008517719 0.012011391 0.0064024675 0.0071392983 -20.716345 0 1237700 -20.716345 -20.716345 -0.01004687 -0.0066398226 -0.020156455 -0.0033443338 -20.716345 0 1237800 -20.716345 -20.716345 0.010050322 0.013494653 0.0083749322 0.0082813811 -20.716345 0 1237900 -20.716345 -20.716345 -0.00062467755 -0.00032122404 -0.00062793471 -0.00092487389 -20.716345 0 1237953 -20.716345 -20.716345 8.2228124e-07 -4.0257588e-06 6.2189141e-06 2.7368838e-07 -20.716345 0 Loop time of 1.42709 on 1 procs for 709 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7162570112 -20.7163453166 -20.7163453166 Force two-norm initial, final = 0.0484697 1.23338e-08 Force max component initial, final = 0.0447893 7.91672e-09 Final line search alpha, max atom move = 1 7.91672e-09 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.217 | 1.217 | 1.217 | 0.0 | 85.28 Neigh | 0.0069051 | 0.0069051 | 0.0069051 | 0.0 | 0.48 Comm | 0.059952 | 0.059952 | 0.059952 | 0.0 | 4.20 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.06 Other | | 0.1422 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54549 ave 54549 max 54549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54549 Ave neighs/atom = 470.25 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 : 1237953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237953 -20.708426 -20.708426 30.657804 -9.6718997 11.468409 90.176902 -20.708426 0 1238000 -20.70885 -20.70885 -3.8264222 -8.4284964 -4.3801522 1.3293821 -20.70885 0 1238100 -20.708877 -20.708877 1.3933286 1.2276917 0.88258219 2.0697118 -20.708877 0 1238200 -20.708879 -20.708879 -0.16346715 -0.56700024 0.064892662 0.01170614 -20.708879 0 1238300 -20.708879 -20.708879 0.047524705 0.016923626 0.14157704 -0.015926551 -20.708879 0 1238400 -20.708879 -20.708879 -0.0038834222 0.020495367 -0.025349065 -0.006796569 -20.708879 0 1238500 -20.708879 -20.708879 -0.0022777624 -0.0039165959 0.011022236 -0.013938927 -20.708879 0 1238600 -20.708879 -20.708879 -8.1614911e-06 -0.0011789571 0.00082955714 0.00032491545 -20.708879 0 1238691 -20.708879 -20.708879 8.9691215e-05 0.0011866798 0.00092917492 -0.0018467811 -20.708879 0 Loop time of 1.32986 on 1 procs for 738 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7084256433 -20.7088794526 -20.7088794526 Force two-norm initial, final = 0.12092 3.13943e-06 Force max component initial, final = 0.114801 2.35092e-06 Final line search alpha, max atom move = 1 2.35092e-06 Iterations, force evaluations = 738 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1079 | 1.1079 | 1.1079 | 0.0 | 83.31 Neigh | 0.020295 | 0.020295 | 0.020295 | 0.0 | 1.53 Comm | 0.047145 | 0.047145 | 0.047145 | 0.0 | 3.55 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.07 Other | | 0.1534 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54529 ave 54529 max 54529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54529 Ave neighs/atom = 470.078 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 : 1238691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238691 -20.697862 -20.697862 42.580529 -12.934804 14.540472 126.13592 -20.697862 0 1238700 -20.698467 -20.698467 3.805863 64.87275 -66.820902 13.36574 -20.698467 0 1238800 -20.698705 -20.698705 0.34047362 0.55832818 0.238919 0.22417366 -20.698705 0 1238900 -20.698707 -20.698707 -0.17137845 0.00886753 -0.23569798 -0.28730489 -20.698707 0 1239000 -20.698707 -20.698707 -0.20462892 -0.19320621 -0.071346593 -0.34933397 -20.698707 0 1239100 -20.698708 -20.698708 0.15709956 0.012007343 0.4476578 0.011633536 -20.698708 0 1239200 -20.698708 -20.698708 0.061800845 0.098133141 0.03261658 0.054652812 -20.698708 0 1239300 -20.698708 -20.698708 0.001579684 -0.0019354857 0.0041544656 0.002520072 -20.698708 0 1239397 -20.698708 -20.698708 -1.3669022e-06 -1.3547163e-05 3.6283949e-06 5.8180614e-06 -20.698708 0 Loop time of 2.05622 on 1 procs for 706 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6978618519 -20.6987075658 -20.6987075658 Force two-norm initial, final = 0.168769 9.65279e-07 Force max component initial, final = 0.160619 2.53187e-07 Final line search alpha, max atom move = 0.5 1.26593e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7179 | 1.7179 | 1.7179 | 0.0 | 83.55 Neigh | 0.027434 | 0.027434 | 0.027434 | 0.0 | 1.33 Comm | 0.057415 | 0.057415 | 0.057415 | 0.0 | 2.79 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.04 Other | | 0.2524 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54509 ave 54509 max 54509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54509 Ave neighs/atom = 469.905 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 : 1239397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239397 -20.686468 -20.686468 47.793764 -14.608521 15.346319 142.64349 -20.686468 0 1239400 -20.686599 -20.686599 54.130998 27.040981 12.568266 122.78375 -20.686599 0 1239500 -20.687493 -20.687493 2.6922442 2.9593498 -2.7933394 7.9107223 -20.687493 0 1239600 -20.687512 -20.687512 -0.5630499 -0.79612975 -0.48421449 -0.40880544 -20.687512 0 1239700 -20.687512 -20.687512 -0.031904182 0.0020842952 -0.27372979 0.17593295 -20.687512 0 1239800 -20.687512 -20.687512 -0.00065251781 -0.0061977594 0.016807566 -0.01256736 -20.687512 0 1239900 -20.687512 -20.687512 -0.00029370218 -0.00016530095 0.00052465955 -0.0012404652 -20.687512 0 1240000 -20.687512 -20.687512 -0.00027295275 -0.00042772627 -0.00017423646 -0.00021689551 -20.687512 0 1240100 -20.687512 -20.687512 -2.3891274e-05 -6.685168e-06 -6.9760982e-06 -5.8012554e-05 -20.687512 0 1240101 -20.687512 -20.687512 -2.3891274e-05 -6.685168e-06 -6.9760982e-06 -5.8012554e-05 -20.687512 0 Loop time of 1.35605 on 1 procs for 704 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6864677306 -20.6875122088 -20.6875122088 Force two-norm initial, final = 0.190601 1.39371e-07 Force max component initial, final = 0.181703 7.38934e-08 Final line search alpha, max atom move = 0.5 3.69467e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1008 | 1.1008 | 1.1008 | 0.0 | 81.17 Neigh | 0.089329 | 0.089329 | 0.089329 | 0.0 | 6.59 Comm | 0.043216 | 0.043216 | 0.043216 | 0.0 | 3.19 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.06 Other | | 0.1217 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54426 ave 54426 max 54426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54426 Ave neighs/atom = 469.19 Neighbor list builds = 43 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240101 -20.67551 -20.67551 47.807512 -14.65502 14.510557 143.567 -20.67551 0 1240200 -20.676534 -20.676534 -1.0493628 3.6004669 -0.66554422 -6.0830112 -20.676534 0 1240300 -20.67654 -20.67654 0.10944727 0.028334074 0.50421735 -0.2042096 -20.67654 0 1240400 -20.67654 -20.67654 0.017671308 0.075233314 -0.049021286 0.026801896 -20.67654 0 1240500 -20.67654 -20.67654 -3.5876236e-05 -0.0032607626 -0.0067467514 0.0098998852 -20.67654 0 1240600 -20.67654 -20.67654 -0.00084013863 -0.0014819767 -0.0023209986 0.0012825594 -20.67654 0 1240700 -20.67654 -20.67654 -3.2084829e-05 -2.774148e-05 -3.8385963e-05 -3.0127044e-05 -20.67654 0 1240800 -20.67654 -20.67654 -2.6800705e-06 7.6944333e-06 2.9285584e-06 -1.8663203e-05 -20.67654 0 1240807 -20.67654 -20.67654 4.1627004e-09 -1.0077878e-08 3.2108265e-08 -9.5422852e-09 -20.67654 0 Loop time of 1.21044 on 1 procs for 706 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6755095767 -20.6765398421 -20.6765398421 Force two-norm initial, final = 0.191555 1.95108e-09 Force max component initial, final = 0.182953 4.63541e-10 Final line search alpha, max atom move = 0.5 2.31771e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9813 | 0.9813 | 0.9813 | 0.0 | 81.07 Neigh | 0.046126 | 0.046126 | 0.046126 | 0.0 | 3.81 Comm | 0.044671 | 0.044671 | 0.044671 | 0.0 | 3.69 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.08 Other | | 0.1372 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54366 ave 54366 max 54366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54366 Ave neighs/atom = 468.672 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240807 -20.665667 -20.665667 43.507705 -14.173768 12.905077 131.79181 -20.665667 0 1240900 -20.666538 -20.666538 -3.8427684 -3.124402 -3.1558782 -5.2480251 -20.666538 0 1241000 -20.666539 -20.666539 0.23336714 0.6521428 -0.05752307 0.10548168 -20.666539 0 1241100 -20.66654 -20.66654 0.026890823 0.099233303 -0.09118904 0.072628205 -20.66654 0 1241200 -20.66654 -20.66654 0.062277348 0.088894282 0.027188518 0.070749242 -20.66654 0 1241300 -20.66654 -20.66654 0.00025861551 0.00038165418 0.00039164456 2.5478066e-06 -20.66654 0 1241312 -20.66654 -20.66654 -0.00017565462 0.00013675597 -0.00031787461 -0.00034584521 -20.66654 0 Loop time of 1.46222 on 1 procs for 505 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6656671175 -20.6665395589 -20.6665395589 Force two-norm initial, final = 0.175892 9.05133e-07 Force max component initial, final = 0.168017 4.40891e-07 Final line search alpha, max atom move = 0.5 2.20446e-07 Iterations, force evaluations = 505 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1631 | 1.1631 | 1.1631 | 0.0 | 79.54 Neigh | 0.085617 | 0.085617 | 0.085617 | 0.0 | 5.86 Comm | 0.051042 | 0.051042 | 0.051042 | 0.0 | 3.49 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.04 Other | | 0.1618 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54363 ave 54363 max 54363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54363 Ave neighs/atom = 468.647 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 : 1241312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241312 -20.657265 -20.657265 37.618678 -12.642799 10.877141 114.62169 -20.657265 0 1241400 -20.657921 -20.657921 0.54846373 1.0340561 1.3496726 -0.73833749 -20.657921 0 1241500 -20.657924 -20.657924 -0.018175015 0.10171579 0.14366021 -0.29990104 -20.657924 0 1241600 -20.657924 -20.657924 0.12212544 0.34087486 0.10718568 -0.081684212 -20.657924 0 1241700 -20.657924 -20.657924 0.096387574 0.0029637185 0.1015459 0.18465311 -20.657924 0 1241800 -20.657924 -20.657924 -4.9918991e-08 0.00030313214 -6.7170892e-06 -0.00029656481 -20.657924 0 1241900 -20.657924 -20.657924 0.00022871648 0.00023189475 0.00020842963 0.00024582506 -20.657924 0 1242000 -20.657924 -20.657924 -1.4998214e-07 -3.1928205e-07 9.5585173e-07 -1.0865161e-06 -20.657924 0 1242018 -20.657924 -20.657924 1.465351e-08 -4.292173e-07 -4.2028474e-07 8.9346257e-07 -20.657924 0 Loop time of 1.16429 on 1 procs for 706 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6572649441 -20.6579244094 -20.6579244094 Force two-norm initial, final = 0.152932 3.02999e-09 Force max component initial, final = 0.146184 1.13946e-09 Final line search alpha, max atom move = 0.5 5.69732e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98231 | 0.98231 | 0.98231 | 0.0 | 84.37 Neigh | 0.030621 | 0.030621 | 0.030621 | 0.0 | 2.63 Comm | 0.039441 | 0.039441 | 0.039441 | 0.0 | 3.39 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.06 Other | | 0.111 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54298 ave 54298 max 54298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54298 Ave neighs/atom = 468.086 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 : 1242018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242018 -20.650423 -20.650423 30.823909 -10.527096 8.741697 94.257126 -20.650423 0 1242100 -20.65087 -20.65087 0.40239154 0.42596917 0.42604675 0.3551587 -20.65087 0 1242200 -20.650873 -20.650873 0.28467959 0.23690003 0.6851657 -0.068026958 -20.650873 0 1242300 -20.650873 -20.650873 -0.01084425 -0.094642841 0.25172628 -0.18961619 -20.650873 0 1242400 -20.650873 -20.650873 -0.006304654 0.13831478 -0.14221443 -0.015014312 -20.650873 0 1242500 -20.650873 -20.650873 -0.0011112926 -0.0011063753 -0.0015958468 -0.00063165578 -20.650873 0 1242600 -20.650873 -20.650873 1.7519535e-05 2.3816276e-05 -1.0173263e-06 2.9759656e-05 -20.650873 0 1242700 -20.650873 -20.650873 1.2881471e-07 1.8416879e-07 3.7967957e-07 -1.7740422e-07 -20.650873 0 1242714 -20.650873 -20.650873 -5.1833461e-10 -1.7685504e-08 1.360973e-08 2.5207699e-09 -20.650873 0 Loop time of 1.7662 on 1 procs for 696 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6504228042 -20.6508733183 -20.6508733183 Force two-norm initial, final = 0.125729 4.82193e-11 Force max component initial, final = 0.120253 2.25708e-11 Final line search alpha, max atom move = 1 2.25708e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5204 | 1.5204 | 1.5204 | 0.0 | 86.08 Neigh | 0.023124 | 0.023124 | 0.023124 | 0.0 | 1.31 Comm | 0.06095 | 0.06095 | 0.06095 | 0.0 | 3.45 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.04 Other | | 0.1608 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54278 ave 54278 max 54278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54278 Ave neighs/atom = 467.914 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 : 1242714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242714 -20.645182 -20.645182 23.430475 -8.6220584 6.5747395 72.338742 -20.645182 0 1242800 -20.64545 -20.64545 0.12244486 0.067869279 -0.15233995 0.45180526 -20.64545 0 1242900 -20.645452 -20.645452 -0.0044025979 -0.0021291048 -0.019975285 0.0088965957 -20.645452 0 1243000 -20.645452 -20.645452 -0.00010100711 -0.00064132944 0.00092330629 -0.00058499816 -20.645452 0 1243069 -20.645452 -20.645452 -2.3192012e-07 2.4264972e-07 -2.1674288e-06 1.2290187e-06 -20.645452 0 Loop time of 1.12925 on 1 procs for 355 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.645182417 -20.6454518098 -20.6454518098 Force two-norm initial, final = 0.0965549 9.90466e-08 Force max component initial, final = 0.0923171 2.09219e-08 Final line search alpha, max atom move = 0.5 1.04609e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92072 | 0.92072 | 0.92072 | 0.0 | 81.53 Neigh | 0.067296 | 0.067296 | 0.067296 | 0.0 | 5.96 Comm | 0.035004 | 0.035004 | 0.035004 | 0.0 | 3.10 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.04 Other | | 0.1057 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54269 ave 54269 max 54269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54269 Ave neighs/atom = 467.836 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 : 1243069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243069 -20.641538 -20.641538 16.282615 -6.6074496 4.5628887 50.892406 -20.641538 0 1243100 -20.641663 -20.641663 0.086870965 -0.74446121 1.1383943 -0.13332018 -20.641663 0 1243200 -20.641671 -20.641671 0.17427446 0.0061634896 0.21664175 0.30001814 -20.641671 0 1243300 -20.641672 -20.641672 -0.30461783 -0.32434354 -0.50943982 -0.080070115 -20.641672 0 1243400 -20.641672 -20.641672 -0.13604779 -0.083332438 -0.14026143 -0.1845495 -20.641672 0 1243500 -20.641672 -20.641672 -0.027513215 -0.033853572 0.054354958 -0.10304103 -20.641672 0 1243600 -20.641672 -20.641672 -0.0066999894 -0.006312664 -0.012544526 -0.0012427778 -20.641672 0 1243700 -20.641672 -20.641672 0.002194033 0.0018153985 -0.00061962608 0.0053863265 -20.641672 0 1243775 -20.641672 -20.641672 -5.4143528e-07 8.9432049e-07 -2.4873511e-06 -3.1275262e-08 -20.641672 0 Loop time of 1.74236 on 1 procs for 706 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6415381641 -20.6416717995 -20.6416717995 Force two-norm initial, final = 0.0679608 8.45033e-08 Force max component initial, final = 0.0649627 1.68771e-08 Final line search alpha, max atom move = 0.5 8.43855e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4407 | 1.4407 | 1.4407 | 0.0 | 82.69 Neigh | 0.051916 | 0.051916 | 0.051916 | 0.0 | 2.98 Comm | 0.043033 | 0.043033 | 0.043033 | 0.0 | 2.47 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.05 Other | | 0.2057 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54145 ave 54145 max 54145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54145 Ave neighs/atom = 466.767 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 : 1243775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243775 -20.63948 -20.63948 9.5112899 -3.0854709 2.7938047 28.825536 -20.63948 0 1243800 -20.639521 -20.639521 -0.38841554 0.022142548 -0.39868067 -0.7887085 -20.639521 0 1243900 -20.639525 -20.639525 0.084883173 0.095085049 0.16184043 -0.0022759563 -20.639525 0 1244000 -20.639525 -20.639525 0.018093937 0.020542924 -0.054481152 0.088220041 -20.639525 0 1244060 -20.639525 -20.639525 0.005854224 0.0011404919 -0.00330569 0.01972787 -20.639525 0 Loop time of 0.857871 on 1 procs for 285 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6394803841 -20.6395251636 -20.6395251636 Force two-norm initial, final = 0.038455 2.60045e-05 Force max component initial, final = 0.036801 2.51862e-05 Final line search alpha, max atom move = 1 2.51862e-05 Iterations, force evaluations = 285 569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72727 | 0.72727 | 0.72727 | 0.0 | 84.78 Neigh | 0.028176 | 0.028176 | 0.028176 | 0.0 | 3.28 Comm | 0.016196 | 0.016196 | 0.016196 | 0.0 | 1.89 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.04 Other | | 0.08584 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54146 ave 54146 max 54146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54146 Ave neighs/atom = 466.776 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 : 1244060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244060 -20.638995 -20.638995 2.1299281 -0.97437142 0.56087534 6.8032803 -20.638995 0 1244100 -20.638999 -20.638999 -0.086641342 0.19940171 -0.21752193 -0.2418038 -20.638999 0 1244200 -20.639 -20.639 0.013525913 -0.040720741 0.017493137 0.063805344 -20.639 0 1244300 -20.639 -20.639 -0.00051732461 0.00020871313 0.0018813645 -0.0036420515 -20.639 0 1244400 -20.639 -20.639 -0.00085319601 -0.00036205619 -0.0013845024 -0.00081302946 -20.639 0 1244415 -20.639 -20.639 5.3252911e-07 -5.8686783e-06 8.840247e-06 -1.3739813e-06 -20.639 0 Loop time of 0.998974 on 1 procs for 355 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6389949915 -20.638999587 -20.638999587 Force two-norm initial, final = 0.00933275 1.42837e-07 Force max component initial, final = 0.00868644 3.13423e-08 Final line search alpha, max atom move = 0.5 1.56712e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86812 | 0.86812 | 0.86812 | 0.0 | 86.90 Neigh | 0.0026941 | 0.0026941 | 0.0026941 | 0.0 | 0.27 Comm | 0.03421 | 0.03421 | 0.03421 | 0.0 | 3.42 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.04 Other | | 0.09348 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54245 ave 54245 max 54245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54245 Ave neighs/atom = 467.629 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 : 1244415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244415 -20.640079 -20.640079 -4.557664 1.91852 -1.4018949 -14.189617 -20.640079 0 1244500 -20.640091 -20.640091 0.36257718 0.64656118 -0.17556233 0.61673269 -20.640091 0 1244600 -20.640091 -20.640091 -0.041970853 -0.30206687 0.10179762 0.074356694 -20.640091 0 1244700 -20.640091 -20.640091 -0.016813228 0.14657632 -0.12173654 -0.075279469 -20.640091 0 1244800 -20.640091 -20.640091 -0.0013473525 0.02655447 0.0062013626 -0.03679789 -20.640091 0 1244900 -20.640091 -20.640091 -0.039546063 -0.075747358 -0.041622638 -0.0012681941 -20.640091 0 1245000 -20.640091 -20.640091 0.033064943 0.033209732 0.03146479 0.034520306 -20.640091 0 1245100 -20.640091 -20.640091 -0.0035348911 -0.00050279038 -0.0024967803 -0.0076051027 -20.640091 0 1245200 -20.640091 -20.640091 0.00034905368 0.0013081532 -0.0010171124 0.00075612025 -20.640091 0 1245300 -20.640091 -20.640091 0.00013336869 -0.00017081076 -0.00011293219 0.00068384903 -20.640091 0 1245335 -20.640091 -20.640091 -1.0774173e-05 -2.3872354e-05 3.0218259e-05 -3.8668425e-05 -20.640091 0 Loop time of 2.43733 on 1 procs for 920 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6400788244 -20.6400912952 -20.6400912952 Force two-norm initial, final = 0.0190507 7.1224e-08 Force max component initial, final = 0.0181177 4.93731e-08 Final line search alpha, max atom move = 1 4.93731e-08 Iterations, force evaluations = 920 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0687 | 2.0687 | 2.0687 | 0.0 | 84.87 Neigh | 0.002485 | 0.002485 | 0.002485 | 0.0 | 0.10 Comm | 0.075241 | 0.075241 | 0.075241 | 0.0 | 3.09 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.04 Other | | 0.2898 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54291 ave 54291 max 54291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54291 Ave neighs/atom = 468.026 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 : 1245335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245335 -20.642739 -20.642739 -10.866746 4.5363536 -3.0143787 -34.122212 -20.642739 0 1245400 -20.642804 -20.642804 0.056862806 0.13347549 -0.47584309 0.51295602 -20.642804 0 1245500 -20.642805 -20.642805 -0.18939207 -0.30138749 -0.13982798 -0.12696072 -20.642805 0 1245600 -20.642805 -20.642805 -0.071669612 -0.025990434 0.10667731 -0.29569571 -20.642805 0 1245700 -20.642805 -20.642805 -0.28201916 -0.28284157 -0.41904276 -0.14417316 -20.642805 0 1245800 -20.642805 -20.642805 -0.00013949827 0.00023029948 -0.00010007171 -0.00054872259 -20.642805 0 1245900 -20.642805 -20.642805 -2.15443e-05 -9.3368688e-08 -1.3395273e-05 -5.1144258e-05 -20.642805 0 1246000 -20.642805 -20.642805 -6.8925278e-07 -1.143524e-06 -2.6130449e-08 -8.9810385e-07 -20.642805 0 1246062 -20.642805 -20.642805 9.4811047e-10 -7.4833923e-09 9.4479671e-09 8.7975663e-10 -20.642805 0 Loop time of 1.7008 on 1 procs for 727 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6427391644 -20.6428054414 -20.6428054414 Force two-norm initial, final = 0.0456207 4.0472e-11 Force max component initial, final = 0.0435662 1.20616e-11 Final line search alpha, max atom move = 0.5 6.03081e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3937 | 1.3937 | 1.3937 | 0.0 | 81.94 Neigh | 0.0076957 | 0.0076957 | 0.0076957 | 0.0 | 0.45 Comm | 0.065977 | 0.065977 | 0.065977 | 0.0 | 3.88 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.05 Other | | 0.2325 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54306 ave 54306 max 54306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54306 Ave neighs/atom = 468.155 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246062 -20.646986 -20.646986 -17.837382 6.3427493 -5.0908987 -54.763997 -20.646986 0 1246100 -20.647144 -20.647144 0.49833424 -0.25205746 0.31255766 1.4345025 -20.647144 0 1246200 -20.647152 -20.647152 0.43760736 0.61463209 -0.25135941 0.94954941 -20.647152 0 1246300 -20.647152 -20.647152 0.23736446 0.074770495 0.44939363 0.18792927 -20.647152 0 1246400 -20.647152 -20.647152 -0.0023201296 -0.08299237 0.038422261 0.037609719 -20.647152 0 1246500 -20.647152 -20.647152 -0.0012206675 -0.00065709135 -0.0012075885 -0.0017973228 -20.647152 0 1246600 -20.647152 -20.647152 -1.5104669e-06 -7.1878876e-05 -0.0001693027 0.00023665018 -20.647152 0 1246700 -20.647152 -20.647152 3.0069364e-06 2.3445784e-05 5.3757055e-07 -1.4962545e-05 -20.647152 0 1246768 -20.647152 -20.647152 3.1070382e-10 -7.1530941e-09 5.5201719e-09 2.5650337e-09 -20.647152 0 Loop time of 1.38412 on 1 procs for 706 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6469856822 -20.6471524228 -20.6471524228 Force two-norm initial, final = 0.0729894 9.11547e-11 Force max component initial, final = 0.0699129 2.3758e-11 Final line search alpha, max atom move = 0.5 1.1879e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1894 | 1.1894 | 1.1894 | 0.0 | 85.93 Neigh | 0.017343 | 0.017343 | 0.017343 | 0.0 | 1.25 Comm | 0.041192 | 0.041192 | 0.041192 | 0.0 | 2.98 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.06 Other | | 0.1353 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54313 ave 54313 max 54313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54313 Ave neighs/atom = 468.216 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 : 1246768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246768 -20.65283 -20.65283 -23.788436 7.9055695 -6.6418388 -72.629039 -20.65283 0 1246800 -20.653114 -20.653114 1.199915 1.7860665 0.65202354 1.1616549 -20.653114 0 1246900 -20.653135 -20.653135 -0.25745805 -0.39273143 0.063890953 -0.44353368 -20.653135 0 1247000 -20.653135 -20.653135 -0.038400966 -0.086416728 0.025784431 -0.054570601 -20.653135 0 1247100 -20.653135 -20.653135 -0.0029669682 -0.0019181607 -0.00068153999 -0.006301204 -20.653135 0 1247200 -20.653135 -20.653135 -0.0061860438 -0.0024042151 -0.012357697 -0.0037962191 -20.653135 0 1247300 -20.653135 -20.653135 -0.001176162 -0.00068830774 -0.0024416705 -0.00039850794 -20.653135 0 1247400 -20.653135 -20.653135 -0.00024843814 -0.00022940191 -0.00054668688 3.077438e-05 -20.653135 0 1247474 -20.653135 -20.653135 -8.2981447e-08 -1.7084859e-07 2.0628478e-07 -2.8438053e-07 -20.653135 0 Loop time of 1.34536 on 1 procs for 706 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6528301426 -20.6531352589 -20.6531352589 Force two-norm initial, final = 0.0968087 3.23058e-08 Force max component initial, final = 0.0927024 7.15362e-09 Final line search alpha, max atom move = 0.5 3.57681e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1482 | 1.1482 | 1.1482 | 0.0 | 85.35 Neigh | 0.02639 | 0.02639 | 0.02639 | 0.0 | 1.96 Comm | 0.040751 | 0.040751 | 0.040751 | 0.0 | 3.03 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.06 Other | | 0.1291 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54272 ave 54272 max 54272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54272 Ave neighs/atom = 467.862 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 : 1247474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247474 -20.660262 -20.660262 -29.261747 9.9029599 -7.9921294 -89.696072 -20.660262 0 1247500 -20.6607 -20.6607 1.8626162 -1.6810267 3.1124984 4.1563769 -20.6607 0 1247600 -20.660737 -20.660737 -0.079528709 -0.06458271 -0.066213754 -0.10778966 -20.660737 0 1247700 -20.660738 -20.660738 -0.12996784 -0.22226595 -0.16514176 -0.0024957955 -20.660738 0 1247800 -20.660738 -20.660738 0.0059053115 0.0063989424 0.0018057436 0.0095112485 -20.660738 0 1247829 -20.660738 -20.660738 1.2421894e-06 -4.1108116e-05 3.5068347e-05 9.7663371e-06 -20.660738 0 Loop time of 0.851612 on 1 procs for 355 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.660262436 -20.6607381633 -20.6607381633 Force two-norm initial, final = 0.119588 3.62773e-07 Force max component initial, final = 0.114457 7.1433e-08 Final line search alpha, max atom move = 0.5 3.57165e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66543 | 0.66543 | 0.66543 | 0.0 | 78.14 Neigh | 0.059105 | 0.059105 | 0.059105 | 0.0 | 6.94 Comm | 0.031185 | 0.031185 | 0.031185 | 0.0 | 3.66 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.05 Other | | 0.09536 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54370 ave 54370 max 54370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54370 Ave neighs/atom = 468.707 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 : 1247829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247829 -20.669193 -20.669193 -34.561752 11.288047 -9.8841598 -105.08914 -20.669193 0 1247900 -20.669849 -20.669849 -0.063047553 -0.99484057 -0.17717596 0.98287387 -20.669849 0 1248000 -20.669859 -20.669859 -0.18790951 -0.23060257 -0.17967811 -0.15344784 -20.669859 0 1248100 -20.669859 -20.669859 0.0086254215 -0.0035585061 -0.033843637 0.063278408 -20.669859 0 1248200 -20.669859 -20.669859 0.00015393416 -0.00052326547 -0.00040243492 0.0013875029 -20.669859 0 1248300 -20.669859 -20.669859 -0.0047421654 -0.0060941484 -0.0062874802 -0.0018448677 -20.669859 0 1248400 -20.669859 -20.669859 -0.0024170235 -0.0021462233 -0.0020660537 -0.0030387936 -20.669859 0 1248487 -20.669859 -20.669859 -0.00023096051 -0.00061861615 -0.00068488794 0.00061062256 -20.669859 0 Loop time of 1.62154 on 1 procs for 658 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6691934078 -20.6698588199 -20.6698588199 Force two-norm initial, final = 0.140135 1.60434e-06 Force max component initial, final = 0.134058 8.73406e-07 Final line search alpha, max atom move = 1 8.73406e-07 Iterations, force evaluations = 658 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2759 | 1.2759 | 1.2759 | 0.0 | 78.69 Neigh | 0.079576 | 0.079576 | 0.079576 | 0.0 | 4.91 Comm | 0.072275 | 0.072275 | 0.072275 | 0.0 | 4.46 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.05 Other | | 0.1928 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54417 ave 54417 max 54417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54417 Ave neighs/atom = 469.112 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 : 1248487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248487 -20.679414 -20.679414 -38.322635 12.285189 -10.867951 -116.38514 -20.679414 0 1248500 -20.680097 -20.680097 9.9649086 3.8897651 -0.3894843 26.394445 -20.680097 0 1248600 -20.680246 -20.680246 -0.60409506 2.0783221 -1.8802644 -2.0103429 -20.680246 0 1248700 -20.680249 -20.680249 0.22816219 -0.025596822 0.88672875 -0.17664536 -20.680249 0 1248800 -20.68025 -20.68025 -0.26693475 -0.44962106 -0.056524721 -0.29465848 -20.68025 0 1248900 -20.68025 -20.68025 -0.079649709 -0.045112422 -0.26961369 0.075776984 -20.68025 0 1249000 -20.68025 -20.68025 -0.003809225 0.0040342916 -0.013209278 -0.0022526888 -20.68025 0 1249100 -20.68025 -20.68025 0.00043665375 0.0060775768 -0.0061713509 0.0014037353 -20.68025 0 1249200 -20.68025 -20.68025 -0.0040123737 0.00014850536 -0.011100763 -0.0010848638 -20.68025 0 1249300 -20.68025 -20.68025 1.4491949e-05 3.0596136e-05 1.4765662e-05 -1.8859505e-06 -20.68025 0 1249329 -20.68025 -20.68025 1.6001259e-05 2.3501668e-05 7.8470606e-06 1.6655048e-05 -20.68025 0 Loop time of 1.56247 on 1 procs for 842 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6794135545 -20.6802497067 -20.6802497067 Force two-norm initial, final = 0.155229 3.92597e-08 Force max component initial, final = 0.148414 2.99546e-08 Final line search alpha, max atom move = 1 2.99546e-08 Iterations, force evaluations = 842 1683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.266 | 1.266 | 1.266 | 0.0 | 81.02 Neigh | 0.070001 | 0.070001 | 0.070001 | 0.0 | 4.48 Comm | 0.061329 | 0.061329 | 0.061329 | 0.0 | 3.93 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.06 Other | | 0.164 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54413 ave 54413 max 54413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54413 Ave neighs/atom = 469.078 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 : 1249329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249329 -20.690463 -20.690463 -40.976104 12.177328 -12.038906 -123.06673 -20.690463 0 1249400 -20.691382 -20.691382 -1.4493971 -2.5002532 -0.44307434 -1.4048636 -20.691382 0 1249500 -20.691404 -20.691404 -0.63004724 -0.046932312 -1.4233921 -0.41981728 -20.691404 0 1249600 -20.691404 -20.691404 -0.17194331 -0.47461077 0.060550396 -0.10176956 -20.691404 0 1249700 -20.691404 -20.691404 -0.071590326 -0.071007484 -0.070227179 -0.073536314 -20.691404 0 1249800 -20.691404 -20.691404 -0.0030027279 -0.0076526385 0.00047311622 -0.0018286615 -20.691404 0 1249809 -20.691404 -20.691404 -0.00080771348 -0.0022851622 0.0015702172 -0.0017081954 -20.691404 0 Loop time of 1.45624 on 1 procs for 480 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6904630259 -20.6914044457 -20.6914044457 Force two-norm initial, final = 0.164077 4.8963e-06 Force max component initial, final = 0.156872 2.91133e-06 Final line search alpha, max atom move = 1 2.91133e-06 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2008 | 1.2008 | 1.2008 | 0.0 | 82.46 Neigh | 0.051641 | 0.051641 | 0.051641 | 0.0 | 3.55 Comm | 0.055559 | 0.055559 | 0.055559 | 0.0 | 3.82 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.04 Other | | 0.1476 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54417 ave 54417 max 54417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54417 Ave neighs/atom = 469.112 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 : 1249809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249809 -20.701513 -20.701513 -40.008857 11.796843 -12.87157 -118.95185 -20.701513 0 1249900 -20.702407 -20.702407 -0.35071724 -0.31906557 -0.20537137 -0.52771478 -20.702407 0 1250000 -20.702414 -20.702414 0.49709145 0.070959652 -0.21665168 1.6369664 -20.702414 0 1250100 -20.702415 -20.702415 0.080136949 0.18616728 0.076869881 -0.022626315 -20.702415 0 1250200 -20.702415 -20.702415 0.0087612902 0.00696793 0.002711386 0.016604555 -20.702415 0 1250300 -20.702415 -20.702415 -0.0036437423 0.0027411899 -0.0016328344 -0.012039582 -20.702415 0 1250400 -20.702415 -20.702415 0.0002218784 6.1757262e-05 -0.0002462715 0.00085014943 -20.702415 0 1250426 -20.702415 -20.702415 0.00093283723 0.00081309836 0.00065566946 0.0013297439 -20.702415 0 Loop time of 1.56922 on 1 procs for 617 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7015127456 -20.7024146736 -20.7024146736 Force two-norm initial, final = 0.158862 2.17886e-06 Force max component initial, final = 0.151564 1.69442e-06 Final line search alpha, max atom move = 1 1.69442e-06 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.347 | 1.347 | 1.347 | 0.0 | 85.84 Neigh | 0.038113 | 0.038113 | 0.038113 | 0.0 | 2.43 Comm | 0.054953 | 0.054953 | 0.054953 | 0.0 | 3.50 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.05 Other | | 0.1283 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54429 ave 54429 max 54429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54429 Ave neighs/atom = 469.216 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 : 1250426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250426 -20.711208 -20.711208 -34.275102 10.359202 -11.809202 -101.37531 -20.711208 0 1250500 -20.711853 -20.711853 5.8776037 6.1747871 6.4465037 5.0115204 -20.711853 0 1250600 -20.711869 -20.711869 0.31990467 0.35127788 0.27873408 0.32970205 -20.711869 0 1250700 -20.711869 -20.711869 -0.40383073 -0.13839609 -0.41186009 -0.66123601 -20.711869 0 1250800 -20.711869 -20.711869 -0.061384755 -0.085608553 -0.067671045 -0.030874667 -20.711869 0 1250900 -20.711869 -20.711869 -0.00028840534 0.00095145958 -0.00040928583 -0.0014073898 -20.711869 0 1250927 -20.711869 -20.711869 0.00097407626 -0.0017796988 0.0033345362 0.0013673914 -20.711869 0 Loop time of 1.02565 on 1 procs for 501 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7112083584 -20.7118692421 -20.7118692421 Force two-norm initial, final = 0.135641 5.21805e-06 Force max component initial, final = 0.129118 4.24603e-06 Final line search alpha, max atom move = 1 4.24603e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8551 | 0.8551 | 0.8551 | 0.0 | 83.37 Neigh | 0.039187 | 0.039187 | 0.039187 | 0.0 | 3.82 Comm | 0.032553 | 0.032553 | 0.032553 | 0.0 | 3.17 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.05 Other | | 0.09814 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54493 ave 54493 max 54493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54493 Ave neighs/atom = 469.767 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 : 1250927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250927 -20.717709 -20.717709 -22.908229 7.6907062 -9.208392 -67.207002 -20.717709 0 1251000 -20.717998 -20.717998 1.5630735 2.7938317 4.7833831 -2.8879944 -20.717998 0 1251100 -20.718002 -20.718002 -0.41179846 -0.64047808 0.22391759 -0.81883489 -20.718002 0 1251200 -20.718002 -20.718002 -0.0063770211 -0.007506311 -0.0026696248 -0.0089551275 -20.718002 0 1251300 -20.718002 -20.718002 -0.0022097427 -0.0016873696 -0.0030491833 -0.0018926752 -20.718002 0 1251400 -20.718002 -20.718002 -0.00084730831 0.00091530669 -0.0020462423 -0.0014109893 -20.718002 0 1251500 -20.718002 -20.718002 -6.3033411e-06 6.0709426e-06 2.7659091e-05 -5.2640057e-05 -20.718002 0 1251600 -20.718002 -20.718002 -9.7723684e-06 -9.7023054e-06 -1.4652523e-05 -4.9622772e-06 -20.718002 0 1251633 -20.718002 -20.718002 -4.7722829e-09 3.2504581e-07 -8.8117633e-07 5.4181366e-07 -20.718002 0 Loop time of 1.25969 on 1 procs for 706 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7177094612 -20.718001662 -20.718001662 Force two-norm initial, final = 0.0903107 1.02921e-08 Force max component initial, final = 0.0855715 2.488e-09 Final line search alpha, max atom move = 0.5 1.244e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0563 | 1.0563 | 1.0563 | 0.0 | 83.85 Neigh | 0.031062 | 0.031062 | 0.031062 | 0.0 | 2.47 Comm | 0.038193 | 0.038193 | 0.038193 | 0.0 | 3.03 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.06 Other | | 0.1332 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54517 ave 54517 max 54517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54517 Ave neighs/atom = 469.974 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 : 1251633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251633 -20.719258 -20.719258 -4.5929294 4.9208864 -4.4759412 -14.223733 -20.719258 0 1251700 -20.719287 -20.719287 -0.47632332 -0.67651279 -0.29606085 -0.4563963 -20.719287 0 1251800 -20.719288 -20.719288 0.068720699 0.008978735 0.089741592 0.10744177 -20.719288 0 1251900 -20.719288 -20.719288 -0.0033103807 -0.046309457 -0.013108776 0.049487091 -20.719288 0 1252000 -20.719288 -20.719288 -0.0096818334 -0.015454556 -0.016585569 0.0029946251 -20.719288 0 1252100 -20.719288 -20.719288 -2.6008472e-06 0.00012538572 0.00012392314 -0.00025711141 -20.719288 0 1252163 -20.719288 -20.719288 0.00019291139 0.00026031333 0.00014360121 0.00017481964 -20.719288 0 Loop time of 1.00383 on 1 procs for 530 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7192579126 -20.7192876163 -20.7192876163 Force two-norm initial, final = 0.0215273 4.44339e-07 Force max component initial, final = 0.0181067 3.31349e-07 Final line search alpha, max atom move = 1 3.31349e-07 Iterations, force evaluations = 530 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8719 | 0.8719 | 0.8719 | 0.0 | 86.86 Neigh | 0.0037262 | 0.0037262 | 0.0037262 | 0.0 | 0.37 Comm | 0.030222 | 0.030222 | 0.030222 | 0.0 | 3.01 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.06 Other | | 0.09719 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54521 ave 54521 max 54521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54521 Ave neighs/atom = 470.009 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252163 -20.715136 -20.715136 15.933955 0.57392691 1.1003216 46.127616 -20.715136 0 1252200 -20.715263 -20.715263 0.95199892 -0.34434177 2.6863625 0.51397599 -20.715263 0 1252300 -20.715274 -20.715274 -0.022783195 0.059993444 -0.00440365 -0.12393938 -20.715274 0 1252400 -20.715274 -20.715274 0.034009037 0.032034416 0.031038176 0.038954519 -20.715274 0 1252500 -20.715274 -20.715274 0.060199039 0.043877945 0.00039286332 0.13632631 -20.715274 0 1252600 -20.715274 -20.715274 -0.0004682051 -0.0017987012 0.0018704758 -0.0014763899 -20.715274 0 1252642 -20.715274 -20.715274 -1.085757e-05 -9.1666343e-05 -4.3952147e-05 0.00010304578 -20.715274 0 Loop time of 0.941256 on 1 procs for 479 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7151355478 -20.7152740125 -20.7152740125 Force two-norm initial, final = 0.0614138 3.04136e-07 Force max component initial, final = 0.0587177 1.31167e-07 Final line search alpha, max atom move = 1 1.31167e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7903 | 0.7903 | 0.7903 | 0.0 | 83.96 Neigh | 0.018372 | 0.018372 | 0.018372 | 0.0 | 1.95 Comm | 0.029278 | 0.029278 | 0.029278 | 0.0 | 3.11 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.05 Other | | 0.1027 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54521 ave 54521 max 54521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54521 Ave neighs/atom = 470.009 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 : 1252642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252642 -20.706315 -20.706315 34.90143 -3.4799685 6.3174326 101.86683 -20.706315 0 1252700 -20.706865 -20.706865 -0.70105821 -0.46840328 -0.73323287 -0.9015385 -20.706865 0 1252800 -20.706885 -20.706885 0.027133747 -0.018768817 0.010604453 0.089565605 -20.706885 0 1252900 -20.706885 -20.706885 0.00019303464 -0.0051912522 -0.0022632578 0.0080336139 -20.706885 0 1253000 -20.706885 -20.706885 -1.0564656e-06 8.1964392e-06 -3.2574075e-06 -8.1084285e-06 -20.706885 0 1253003 -20.706885 -20.706885 -9.006275e-07 -7.6815307e-07 -7.5086317e-07 -1.1828662e-06 -20.706885 0 Loop time of 1.00079 on 1 procs for 361 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7063149634 -20.7068846787 -20.7068846787 Force two-norm initial, final = 0.135167 6.54619e-08 Force max component initial, final = 0.129687 1.52939e-08 Final line search alpha, max atom move = 0.5 7.64697e-09 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78215 | 0.78215 | 0.78215 | 0.0 | 78.15 Neigh | 0.085887 | 0.085887 | 0.085887 | 0.0 | 8.58 Comm | 0.052555 | 0.052555 | 0.052555 | 0.0 | 5.25 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.04 Other | | 0.07968 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54509 ave 54509 max 54509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54509 Ave neighs/atom = 469.905 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 : 1253003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253003 -20.694826 -20.694826 46.626478 -7.9558805 9.5580448 138.27727 -20.694826 0 1253100 -20.695823 -20.695823 1.2758376 1.1171006 2.7565999 -0.046187827 -20.695823 0 1253200 -20.695826 -20.695826 0.43202124 0.063860135 1.4396726 -0.20746902 -20.695826 0 1253300 -20.695827 -20.695827 0.2048199 0.3065214 0.3612178 -0.05327951 -20.695827 0 1253400 -20.695829 -20.695829 -0.34063275 -0.40341862 -0.045305434 -0.57317421 -20.695829 0 1253500 -20.695829 -20.695829 -0.021282099 -0.01719032 -0.066467939 0.019811961 -20.695829 0 1253600 -20.695829 -20.695829 0.013342864 0.087672055 0.017952938 -0.065596401 -20.695829 0 1253700 -20.695829 -20.695829 0.00074849889 -0.011509635 -0.0019650195 0.015720151 -20.695829 0 1253800 -20.695829 -20.695829 -0.0025669074 5.461033e-05 -0.002266733 -0.0054885995 -20.695829 0 1253900 -20.695829 -20.695829 0.00061617036 2.0829628e-05 0.0037405238 -0.0019128424 -20.695829 0 1254000 -20.695829 -20.695829 -0.0001361477 -0.00039647707 -0.0004795244 0.00046755837 -20.695829 0 1254060 -20.695829 -20.695829 -2.279635e-07 -4.7000535e-05 2.9929809e-05 1.6386835e-05 -20.695829 0 Loop time of 2.5401 on 1 procs for 1057 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6948261545 -20.6958292164 -20.6958292164 Force two-norm initial, final = 0.183671 2.47627e-07 Force max component initial, final = 0.176092 5.9885e-08 Final line search alpha, max atom move = 0.5 2.99425e-08 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1462 | 2.1462 | 2.1462 | 0.0 | 84.49 Neigh | 0.039503 | 0.039503 | 0.039503 | 0.0 | 1.56 Comm | 0.094769 | 0.094769 | 0.094769 | 0.0 | 3.73 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0012395 | 0.0012395 | 0.0012395 | 0.0 | 0.05 Other | | 0.2581 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54497 ave 54497 max 54497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54497 Ave neighs/atom = 469.802 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 : 1254060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254060 -20.682588 -20.682588 51.777513 -10.852354 11.250928 154.93396 -20.682588 0 1254100 -20.683738 -20.683738 -13.350771 -23.055701 -7.1935818 -9.8030298 -20.683738 0 1254200 -20.683806 -20.683806 -0.38795526 -0.58385179 -1.3545495 0.7745355 -20.683806 0 1254300 -20.683807 -20.683807 0.2184581 0.33558183 -0.10190473 0.4216972 -20.683807 0 1254400 -20.683807 -20.683807 0.01005969 -0.027404368 0.022153752 0.035429686 -20.683807 0 1254500 -20.683807 -20.683807 -0.012883786 -0.021756631 -0.015827071 -0.0010676551 -20.683807 0 1254600 -20.683807 -20.683807 0.00056145402 0.00055826051 0.00017981741 0.00094628416 -20.683807 0 1254700 -20.683807 -20.683807 -3.511464e-07 3.7828522e-05 0.00019558207 -0.00023446403 -20.683807 0 1254800 -20.683807 -20.683807 -4.8974953e-06 -2.0492986e-05 -2.0904414e-05 2.6704914e-05 -20.683807 0 1254818 -20.683807 -20.683807 -7.8133821e-06 -6.6676148e-06 -9.44512e-06 -7.3274115e-06 -20.683807 0 Loop time of 1.53437 on 1 procs for 758 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6825879684 -20.6838066816 -20.6838066816 Force two-norm initial, final = 0.205884 1.75178e-08 Force max component initial, final = 0.197379 1.20372e-08 Final line search alpha, max atom move = 1 1.20372e-08 Iterations, force evaluations = 758 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2427 | 1.2427 | 1.2427 | 0.0 | 80.99 Neigh | 0.05593 | 0.05593 | 0.05593 | 0.0 | 3.65 Comm | 0.054284 | 0.054284 | 0.054284 | 0.0 | 3.54 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.02 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.06 Other | | 0.1803 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54447 ave 54447 max 54447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54447 Ave neighs/atom = 469.371 Neighbor list builds = 45 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 : 1254818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254818 -20.670862 -20.670862 51.39477 -12.476171 11.203157 155.45732 -20.670862 0 1254900 -20.672048 -20.672048 -0.41458511 -0.31457964 -0.55617223 -0.37300347 -20.672048 0 1255000 -20.672057 -20.672057 -0.034257813 0.16141226 -0.14400688 -0.12017882 -20.672057 0 1255100 -20.672058 -20.672058 0.0050648458 0.064501864 0.097734624 -0.14704195 -20.672058 0 1255200 -20.672058 -20.672058 0.015467799 0.020691825 0.0088159319 0.016895639 -20.672058 0 1255300 -20.672058 -20.672058 -0.0026917929 0.0047696131 -0.005208574 -0.0076364178 -20.672058 0 1255400 -20.672058 -20.672058 -0.0043382482 -0.010588661 -0.0015367022 -0.0008893816 -20.672058 0 1255490 -20.672058 -20.672058 0.0058278848 0.0072474595 0.0052393168 0.0049968783 -20.672058 0 Loop time of 1.72278 on 1 procs for 672 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6708615724 -20.6720576873 -20.6720576873 Force two-norm initial, final = 0.206572 1.39807e-05 Force max component initial, final = 0.198133 9.24217e-06 Final line search alpha, max atom move = 1 9.24217e-06 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4792 | 1.4792 | 1.4792 | 0.0 | 85.86 Neigh | 0.031571 | 0.031571 | 0.031571 | 0.0 | 1.83 Comm | 0.04167 | 0.04167 | 0.04167 | 0.0 | 2.42 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.05 Other | | 0.1693 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54414 ave 54414 max 54414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54414 Ave neighs/atom = 469.086 Neighbor list builds = 27 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 : 1255490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255490 -20.678169 -20.678169 -24.759874 -4.7317364 4.6783959 -74.226282 -20.678169 0 1255500 -20.678436 -20.678436 -0.5237365 -0.16039346 -0.2470474 -1.1637686 -20.678436 0 1255600 -20.678495 -20.678495 -0.5346301 -0.7097305 -0.057950708 -0.83620908 -20.678495 0 1255700 -20.678495 -20.678495 -0.15027602 -0.18509133 -0.16156885 -0.10416788 -20.678495 0 1255800 -20.678495 -20.678495 -0.13293821 -0.059259386 -0.22418115 -0.1153741 -20.678495 0 1255900 -20.678495 -20.678495 0.028555971 0.010146175 0.047444448 0.02807729 -20.678495 0 1256000 -20.678495 -20.678495 -3.3092349e-05 0.0082273385 0.025127278 -0.033453893 -20.678495 0 1256100 -20.678495 -20.678495 -0.010434798 -0.0068200721 -0.012470059 -0.012014263 -20.678495 0 1256200 -20.678495 -20.678495 -7.2632309e-05 0.00027942519 -4.6878831e-05 -0.00045044328 -20.678495 0 1256300 -20.678495 -20.678495 -3.2064291e-05 -2.1837274e-05 -4.0108108e-05 -3.4247492e-05 -20.678495 0 1256313 -20.678495 -20.678495 5.4512361e-06 2.0483033e-05 3.1947158e-05 -3.6076483e-05 -20.678495 0 Loop time of 1.94069 on 1 procs for 823 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6781692641 -20.678495121 -20.678495121 Force two-norm initial, final = 0.098454 6.81685e-08 Force max component initial, final = 0.094645 4.60017e-08 Final line search alpha, max atom move = 1 4.60017e-08 Iterations, force evaluations = 823 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.661 | 1.661 | 1.661 | 0.0 | 85.59 Neigh | 0.02032 | 0.02032 | 0.02032 | 0.0 | 1.05 Comm | 0.06519 | 0.06519 | 0.06519 | 0.0 | 3.36 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.05 Other | | 0.1929 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54394 ave 54394 max 54394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54394 Ave neighs/atom = 468.914 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 : 1256313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256313 -20.666896 -20.666896 46.154063 -14.194402 12.561998 140.09459 -20.666896 0 1256400 -20.667871 -20.667871 0.10095025 0.10927713 -0.16936921 0.36294282 -20.667871 0 1256500 -20.667876 -20.667876 0.37525267 0.48142112 0.14784584 0.49649104 -20.667876 0 1256600 -20.667876 -20.667876 -0.0036084767 -0.0010696881 -0.002543375 -0.0072123671 -20.667876 0 1256700 -20.667876 -20.667876 -0.0013277676 -0.0018412413 -0.00079436921 -0.0013476922 -20.667876 0 1256800 -20.667876 -20.667876 -1.1769675e-05 -2.2554117e-05 -8.1726793e-06 -4.5822282e-06 -20.667876 0 1256900 -20.667876 -20.667876 -1.0160898e-06 1.7409468e-06 -3.697213e-06 -1.0920031e-06 -20.667876 0 1257000 -20.667876 -20.667876 -1.6662089e-06 -9.3456465e-07 -2.5959679e-06 -1.4680941e-06 -20.667876 0 1257019 -20.667876 -20.667876 6.0174397e-10 -1.2770974e-08 -5.3019316e-09 1.9878138e-08 -20.667876 0 Loop time of 1.2606 on 1 procs for 706 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 = -20.6668961314 -20.667876468 -20.667876468 Force two-norm initial, final = 0.186746 1.42632e-10 Force max component initial, final = 0.178589 3.20376e-11 Final line search alpha, max atom move = 0.5 1.60188e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0378 | 1.0378 | 1.0378 | 0.0 | 82.33 Neigh | 0.03665 | 0.03665 | 0.03665 | 0.0 | 2.91 Comm | 0.046557 | 0.046557 | 0.046557 | 0.0 | 3.69 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.07 Other | | 0.1385 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54361 ave 54361 max 54361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54361 Ave neighs/atom = 468.629 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 : 1257019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257019 -20.657773 -20.657773 41.194373 -12.604788 10.914757 125.27315 -20.657773 0 1257100 -20.658538 -20.658538 0.98852273 0.54923695 0.35366445 2.0626668 -20.658538 0 1257200 -20.658549 -20.658549 -0.32776806 -0.17448209 -0.42028257 -0.3885395 -20.658549 0 1257300 -20.65855 -20.65855 0.22476749 0.67493134 0.11603821 -0.11666706 -20.65855 0 1257400 -20.65855 -20.65855 -0.011105586 -0.041127279 -0.028826782 0.036637303 -20.65855 0 1257500 -20.65855 -20.65855 -0.0011161979 -0.010197267 0.010204706 -0.0033560329 -20.65855 0 1257600 -20.65855 -20.65855 -0.0018076848 -0.0020814191 -0.0004881325 -0.0028535027 -20.65855 0 1257700 -20.65855 -20.65855 -5.9687304e-06 1.6029065e-05 -2.0422331e-05 -1.3512925e-05 -20.65855 0 1257730 -20.65855 -20.65855 4.533789e-08 -1.0945619e-07 5.2039534e-06 -4.9584835e-06 -20.65855 0 Loop time of 1.6076 on 1 procs for 711 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6577730376 -20.658549724 -20.658549724 Force two-norm initial, final = 0.166828 1.6564e-08 Force max component initial, final = 0.15976 6.63876e-09 Final line search alpha, max atom move = 0.5 3.31938e-09 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2831 | 1.2831 | 1.2831 | 0.0 | 79.81 Neigh | 0.11523 | 0.11523 | 0.11523 | 0.0 | 7.17 Comm | 0.053483 | 0.053483 | 0.053483 | 0.0 | 3.33 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.05 Other | | 0.1548 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54342 ave 54342 max 54342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54342 Ave neighs/atom = 468.466 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 : 1257730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257730 -20.650196 -20.650196 34.173703 -11.278627 8.9286095 104.87113 -20.650196 0 1257800 -20.650735 -20.650735 -0.45130612 0.82036857 -1.7529894 -0.42129757 -20.650735 0 1257900 -20.650748 -20.650748 0.11085863 0.19738069 0.16516488 -0.029969672 -20.650748 0 1258000 -20.650748 -20.650748 0.12695672 0.31800308 -0.033671316 0.096538408 -20.650748 0 1258100 -20.650748 -20.650748 0.020241615 0.021501631 0.019031748 0.020191467 -20.650748 0 1258200 -20.650748 -20.650748 0.00062296055 0.00055367774 0.00074032631 0.00057487761 -20.650748 0 1258300 -20.650748 -20.650748 0.00024783814 0.0001989367 0.00019101133 0.00035356641 -20.650748 0 1258400 -20.650748 -20.650748 2.6500706e-05 3.273098e-05 -9.3150679e-08 4.6864289e-05 -20.650748 0 1258407 -20.650748 -20.650748 1.5680761e-06 1.5272731e-06 2.3428064e-06 8.341489e-07 -20.650748 0 Loop time of 1.3612 on 1 procs for 677 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6501955883 -20.6507484628 -20.6507484628 Force two-norm initial, final = 0.139741 5.48926e-09 Force max component initial, final = 0.133792 2.98975e-09 Final line search alpha, max atom move = 1 2.98975e-09 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1364 | 1.1364 | 1.1364 | 0.0 | 83.49 Neigh | 0.030144 | 0.030144 | 0.030144 | 0.0 | 2.21 Comm | 0.03988 | 0.03988 | 0.03988 | 0.0 | 2.93 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.06 Other | | 0.1538 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54282 ave 54282 max 54282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54282 Ave neighs/atom = 467.948 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258407 -20.644214 -20.644214 27.01067 -9.1674583 6.9498836 83.249583 -20.644214 0 1258500 -20.644561 -20.644561 4.2846255 2.7339925 6.9310458 3.1888384 -20.644561 0 1258600 -20.644566 -20.644566 0.025802353 0.11091813 0.055754722 -0.08926579 -20.644566 0 1258700 -20.644566 -20.644566 -0.054408929 -0.10798764 0.0018182414 -0.057057389 -20.644566 0 1258800 -20.644566 -20.644566 -1.5770942e-05 0.0034446564 0.00097043745 -0.0044624067 -20.644566 0 1258900 -20.644566 -20.644566 1.9815252e-05 0.0011961084 -0.0021532202 0.0010165575 -20.644566 0 1259000 -20.644566 -20.644566 6.2377593e-07 8.8050999e-07 8.6522396e-07 1.2559384e-07 -20.644566 0 1259100 -20.644566 -20.644566 -2.660603e-07 -3.3812838e-07 -2.0114838e-07 -2.5890413e-07 -20.644566 0 1259113 -20.644566 -20.644566 1.121394e-10 2.3963014e-10 1.048204e-10 -8.0323377e-12 -20.644566 0 Loop time of 1.20554 on 1 procs for 706 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6442144159 -20.6445663547 -20.6445663547 Force two-norm initial, final = 0.110933 4.55198e-11 Force max component initial, final = 0.106242 9.77266e-12 Final line search alpha, max atom move = 0.5 4.88633e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0074 | 1.0074 | 1.0074 | 0.0 | 83.57 Neigh | 0.024791 | 0.024791 | 0.024791 | 0.0 | 2.06 Comm | 0.042235 | 0.042235 | 0.042235 | 0.0 | 3.50 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.07 Other | | 0.1301 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54254 ave 54254 max 54254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54254 Ave neighs/atom = 467.707 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259113 -20.639826 -20.639826 19.971645 -7.2873942 5.2282127 61.974115 -20.639826 0 1259200 -20.64002 -20.64002 0.40714381 -0.4903404 1.3649696 0.34680219 -20.64002 0 1259300 -20.640021 -20.640021 -0.14159353 -0.18543348 -0.13220359 -0.10714352 -20.640021 0 1259400 -20.640021 -20.640021 0.016023476 0.047641018 0.018441384 -0.018011974 -20.640021 0 1259500 -20.640021 -20.640021 -0.0056728869 0.0020628056 -0.014234524 -0.0048469424 -20.640021 0 1259600 -20.640021 -20.640021 -0.00091317631 0.00081668081 -0.0026678587 -0.00088835102 -20.640021 0 1259700 -20.640021 -20.640021 -9.3743789e-05 3.1422397e-05 -0.0002911469 -2.1506864e-05 -20.640021 0 1259800 -20.640021 -20.640021 -1.2025374e-05 2.8261812e-08 -2.4244628e-05 -1.1859757e-05 -20.640021 0 1259819 -20.640021 -20.640021 -7.6493554e-08 6.6652624e-07 -3.4025959e-06 2.506589e-06 -20.640021 0 Loop time of 2.13769 on 1 procs for 706 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.639826398 -20.6400208829 -20.6400208829 Force two-norm initial, final = 0.0825832 5.5999e-08 Force max component initial, final = 0.0791111 1.1704e-08 Final line search alpha, max atom move = 0.5 5.85202e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.837 | 1.837 | 1.837 | 0.0 | 85.93 Neigh | 0.038138 | 0.038138 | 0.038138 | 0.0 | 1.78 Comm | 0.061987 | 0.061987 | 0.061987 | 0.0 | 2.90 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.04 Other | | 0.1996 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54253 ave 54253 max 54253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54253 Ave neighs/atom = 467.698 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 : 1259819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259819 -20.637021 -20.637021 12.49643 -4.7244772 3.1649321 39.048835 -20.637021 0 1259900 -20.637101 -20.637101 -0.61119938 -0.56910836 -0.37115936 -0.89333043 -20.637101 0 1260000 -20.637102 -20.637102 0.029050133 0.035143591 0.019685576 0.03232123 -20.637102 0 1260100 -20.637102 -20.637102 0.0032487072 0.0037938382 0.02257218 -0.016619897 -20.637102 0 1260200 -20.637102 -20.637102 -0.0011581553 -0.0014879845 -0.00018737693 -0.0017991045 -20.637102 0 1260300 -20.637102 -20.637102 0.00079964254 0.0054075953 0.00086882462 -0.0038774923 -20.637102 0 1260400 -20.637102 -20.637102 7.8835238e-05 9.8558485e-05 7.0010722e-05 6.7936508e-05 -20.637102 0 1260500 -20.637102 -20.637102 -1.9026387e-05 -0.00013038401 -1.4230724e-05 8.7535576e-05 -20.637102 0 1260533 -20.637102 -20.637102 -8.0753379e-08 2.1442677e-07 -3.0432005e-07 -1.5236686e-07 -20.637102 0 Loop time of 1.52857 on 1 procs for 714 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.637020991 -20.6371019382 -20.6371019382 Force two-norm initial, final = 0.0521017 2.06482e-08 Force max component initial, final = 0.0498564 5.05981e-09 Final line search alpha, max atom move = 0.5 2.52991e-09 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.33 | 1.33 | 1.33 | 0.0 | 87.01 Neigh | 0.0099814 | 0.0099814 | 0.0099814 | 0.0 | 0.65 Comm | 0.04202 | 0.04202 | 0.04202 | 0.0 | 2.75 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.05 Other | | 0.1455 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54241 ave 54241 max 54241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54241 Ave neighs/atom = 467.595 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 : 1260533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260533 -20.635777 -20.635777 5.7855187 -1.8496938 1.6412795 17.56497 -20.635777 0 1260600 -20.635795 -20.635795 -1.0228085 -1.0204543 -0.85347413 -1.1944972 -20.635795 0 1260700 -20.635795 -20.635795 -0.0050700976 0.1191058 0.011655301 -0.1459714 -20.635795 0 1260800 -20.635795 -20.635795 -0.010470815 -0.0080215216 0.0017729714 -0.025163895 -20.635795 0 1260900 -20.635795 -20.635795 -0.00047323257 -0.024565605 0.026845017 -0.0036991098 -20.635795 0 1261000 -20.635795 -20.635795 -0.0055147421 -0.0047173853 -0.0069996336 -0.0048272075 -20.635795 0 1261100 -20.635795 -20.635795 -0.0025942777 -0.0012222116 -0.0025524367 -0.0040081847 -20.635795 0 1261200 -20.635795 -20.635795 -0.00062890911 0.00016914921 -0.00043324197 -0.0016226346 -20.635795 0 1261300 -20.635795 -20.635795 0.00010647497 -0.00014112272 -0.00015044226 0.0006109899 -20.635795 0 1261400 -20.635795 -20.635795 -0.00013437065 0.00030502688 0.00020071254 -0.00090885138 -20.635795 0 1261500 -20.635795 -20.635795 -1.0441591e-05 -4.5159471e-05 -4.6619962e-05 6.0454661e-05 -20.635795 0 1261600 -20.635795 -20.635795 1.8000948e-05 1.1249185e-05 2.7300582e-05 1.5453076e-05 -20.635795 0 1261700 -20.635795 -20.635795 -8.6763813e-07 1.6204988e-06 5.4326803e-06 -9.6560934e-06 -20.635795 0 1261800 -20.635795 -20.635795 -1.3397415e-09 -3.407453e-09 1.5571016e-09 -2.1688731e-09 -20.635795 0 1261869 -20.635795 -20.635795 3.2788063e-11 1.5666345e-11 -4.9327522e-11 1.3202537e-10 -20.635795 0 Loop time of 2.98547 on 1 procs for 1336 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6357772426 -20.6357953934 -20.6357953934 Force two-norm initial, final = 0.0234817 3.71732e-13 Force max component initial, final = 0.0224293 1.68588e-13 Final line search alpha, max atom move = 1 1.68588e-13 Iterations, force evaluations = 1336 2668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5434 | 2.5434 | 2.5434 | 0.0 | 85.19 Neigh | 0.0035832 | 0.0035832 | 0.0035832 | 0.0 | 0.12 Comm | 0.11338 | 0.11338 | 0.11338 | 0.0 | 3.80 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.01 Modify | 0.001579 | 0.001579 | 0.001579 | 0.0 | 0.05 Other | | 0.3232 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54233 ave 54233 max 54233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54233 Ave neighs/atom = 467.526 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 : 1261869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261869 -20.636091 -20.636091 -0.87845356 1.0566809 -0.13597783 -3.5560637 -20.636091 0 1261900 -20.636093 -20.636093 0.14320851 0.23451628 0.10028085 0.094828412 -20.636093 0 1262000 -20.636093 -20.636093 0.083960031 0.20043237 0.039482749 0.011964971 -20.636093 0 1262100 -20.636093 -20.636093 0.0046273563 -0.042396094 0.031610244 0.024667919 -20.636093 0 1262200 -20.636093 -20.636093 -0.0024065316 -0.00057614606 -0.003430363 -0.0032130856 -20.636093 0 1262300 -20.636093 -20.636093 0.00028967063 0.00091156609 0.00063141057 -0.00067396477 -20.636093 0 1262351 -20.636093 -20.636093 -2.5847891e-05 -7.8576484e-05 -5.4968687e-05 5.6001499e-05 -20.636093 0 Loop time of 0.776642 on 1 procs for 482 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 = -20.6360907777 -20.6360933245 -20.6360933245 Force two-norm initial, final = 0.00527012 1.44227e-07 Force max component initial, final = 0.00454112 1.00341e-07 Final line search alpha, max atom move = 1 1.00341e-07 Iterations, force evaluations = 482 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66 | 0.66 | 0.66 | 0.0 | 84.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028734 | 0.028734 | 0.028734 | 0.0 | 3.70 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.07 Other | | 0.08723 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54244 ave 54244 max 54244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54244 Ave neighs/atom = 467.621 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 : 1262351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262351 -20.63796 -20.63796 -7.885893 2.8804251 -2.0221261 -24.515978 -20.63796 0 1262400 -20.637992 -20.637992 -0.48379966 -0.24156185 -0.85934874 -0.35048839 -20.637992 0 1262500 -20.637994 -20.637994 0.055081902 0.082967387 0.037398175 0.044880143 -20.637994 0 1262600 -20.637994 -20.637994 0.0022832372 0.006889278 0.010549443 -0.01058901 -20.637994 0 1262700 -20.637994 -20.637994 -0.0011644076 -0.00078853236 -0.0011772334 -0.0015274571 -20.637994 0 1262800 -20.637994 -20.637994 0.00015912586 0.00018224526 0.00012301085 0.00017212147 -20.637994 0 1262900 -20.637994 -20.637994 6.5799495e-05 6.1042047e-05 2.7901789e-05 0.00010845465 -20.637994 0 1262993 -20.637994 -20.637994 2.984597e-06 2.4533645e-06 9.1675502e-07 5.5836714e-06 -20.637994 0 Loop time of 1.17211 on 1 procs for 642 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6379595577 -20.6379939402 -20.6379939402 Force two-norm initial, final = 0.0327081 8.81273e-09 Force max component initial, final = 0.0313068 7.13032e-09 Final line search alpha, max atom move = 1 7.13032e-09 Iterations, force evaluations = 642 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99318 | 0.99318 | 0.99318 | 0.0 | 84.73 Neigh | 0.007616 | 0.007616 | 0.007616 | 0.0 | 0.65 Comm | 0.046611 | 0.046611 | 0.046611 | 0.0 | 3.98 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.06 Other | | 0.1239 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54254 ave 54254 max 54254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54254 Ave neighs/atom = 467.707 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 : 1262993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262993 -20.641399 -20.641399 -14.071831 5.6973909 -3.6525502 -44.260335 -20.641399 0 1263000 -20.641475 -20.641475 2.1328843 3.176059 0.97319302 2.249401 -20.641475 0 1263100 -20.64151 -20.64151 -0.23897622 -0.31918954 -0.25747202 -0.1402671 -20.64151 0 1263200 -20.64151 -20.64151 -0.00027233479 -0.0090565691 0.0007588364 0.0074807284 -20.64151 0 1263300 -20.64151 -20.64151 -0.0026149513 -0.0027944269 -0.0011129896 -0.0039374373 -20.64151 0 1263400 -20.64151 -20.64151 0.000770132 0.00038645936 0.0010581124 0.00086582422 -20.64151 0 1263500 -20.64151 -20.64151 0.00016535722 0.00016094155 0.00011742952 0.0002177006 -20.64151 0 1263600 -20.64151 -20.64151 3.6734777e-05 6.0174398e-05 -7.7409664e-06 5.7770899e-05 -20.64151 0 1263699 -20.64151 -20.64151 1.71276e-09 -2.1106928e-08 3.8040396e-08 -1.1795188e-08 -20.64151 0 Loop time of 1.45452 on 1 procs for 706 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6413991784 -20.6415099424 -20.6415099424 Force two-norm initial, final = 0.0590857 6.47828e-10 Force max component initial, final = 0.0565154 1.34042e-10 Final line search alpha, max atom move = 0.5 6.70211e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2485 | 1.2485 | 1.2485 | 0.0 | 85.83 Neigh | 0.017094 | 0.017094 | 0.017094 | 0.0 | 1.18 Comm | 0.042891 | 0.042891 | 0.042891 | 0.0 | 2.95 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.06 Other | | 0.1451 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54283 ave 54283 max 54283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54283 Ave neighs/atom = 467.957 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 : 1263699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263699 -20.64642 -20.64642 -20.980053 6.992166 -5.4953886 -64.436936 -20.64642 0 1263700 -20.646431 -20.646431 9.5969758 16.106313 11.762877 0.92173751 -20.646431 0 1263800 -20.646647 -20.646647 -0.86320216 -0.97853434 -2.4515619 0.84048979 -20.646647 0 1263900 -20.646651 -20.646651 0.076389117 -0.047530547 -0.41155821 0.68825611 -20.646651 0 1264000 -20.646652 -20.646652 -0.49572025 -0.34524238 -0.52285599 -0.61906237 -20.646652 0 1264100 -20.646652 -20.646652 0.025851241 0.044132281 0.0059825976 0.027438844 -20.646652 0 1264200 -20.646652 -20.646652 0.0090290463 -0.0042244982 0.044177817 -0.01286618 -20.646652 0 1264300 -20.646652 -20.646652 0.0038746984 0.0040899106 -0.0024812514 0.010015436 -20.646652 0 1264400 -20.646652 -20.646652 0.0015118154 -0.0019642524 0.0089988488 -0.0024991501 -20.646652 0 1264500 -20.646652 -20.646652 -2.3902226e-06 8.490319e-05 2.1830374e-05 -0.00011390423 -20.646652 0 1264554 -20.646652 -20.646652 2.0661943e-06 2.2738788e-06 -3.7068742e-07 4.2953916e-06 -20.646652 0 Loop time of 2.67772 on 1 procs for 855 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6464196346 -20.6466524477 -20.6466524477 Force two-norm initial, final = 0.0857663 6.48405e-09 Force max component initial, final = 0.0822662 5.48392e-09 Final line search alpha, max atom move = 1 5.48392e-09 Iterations, force evaluations = 855 1709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2052 | 2.2052 | 2.2052 | 0.0 | 82.35 Neigh | 0.051059 | 0.051059 | 0.051059 | 0.0 | 1.91 Comm | 0.062641 | 0.062641 | 0.062641 | 0.0 | 2.34 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.04 Other | | 0.3576 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54343 ave 54343 max 54343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54343 Ave neighs/atom = 468.474 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 : 1264554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264554 -20.65304 -20.65304 -26.666578 8.5532089 -6.7559618 -81.79698 -20.65304 0 1264600 -20.653416 -20.653416 -1.3196228 -2.0921478 -5.3013133 3.4345927 -20.653416 0 1264700 -20.653429 -20.653429 -0.33253503 -0.42755454 -0.70240459 0.13235405 -20.653429 0 1264800 -20.65343 -20.65343 0.058803924 0.13145999 0.20173324 -0.15678146 -20.65343 0 1264900 -20.65343 -20.65343 -0.099481972 -0.099486713 -0.16684325 -0.03211595 -20.65343 0 1265000 -20.65343 -20.65343 -0.001813122 -0.0026482961 -0.0031370572 0.00034598719 -20.65343 0 1265081 -20.65343 -20.65343 -0.00082202233 -0.0021691789 -0.0015254452 0.0012285571 -20.65343 0 Loop time of 1.69327 on 1 procs for 527 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6530399962 -20.6534298033 -20.6534298033 Force two-norm initial, final = 0.108902 3.75753e-06 Force max component initial, final = 0.104406 2.76786e-06 Final line search alpha, max atom move = 1 2.76786e-06 Iterations, force evaluations = 527 1053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4276 | 1.4276 | 1.4276 | 0.0 | 84.31 Neigh | 0.054014 | 0.054014 | 0.054014 | 0.0 | 3.19 Comm | 0.050277 | 0.050277 | 0.050277 | 0.0 | 2.97 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.04 Other | | 0.1605 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54351 ave 54351 max 54351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54351 Ave neighs/atom = 468.543 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 : 1265081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265081 -20.661231 -20.661231 -32.073192 10.144506 -8.1703756 -98.193707 -20.661231 0 1265100 -20.66173 -20.66173 -13.159383 -19.95981 8.0090626 -27.527403 -20.66173 0 1265200 -20.661805 -20.661805 -0.7223185 -0.94577176 0.11634067 -1.3375244 -20.661805 0 1265300 -20.661805 -20.661805 -0.059622015 -0.32523358 0.3528103 -0.20644276 -20.661805 0 1265400 -20.661805 -20.661805 0.067563175 -0.079680908 0.22628118 0.056089254 -20.661805 0 1265500 -20.661805 -20.661805 -0.00078976818 -0.00093600907 -0.00034067508 -0.0010926204 -20.661805 0 1265600 -20.661805 -20.661805 -0.00011061326 -0.00017173246 -7.9939572e-06 -0.00015211335 -20.661805 0 1265686 -20.661805 -20.661805 -1.9261958e-07 -5.1364959e-07 1.9552389e-06 -2.0194481e-06 -20.661805 0 Loop time of 2.03388 on 1 procs for 605 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6612305029 -20.6618050107 -20.6618050107 Force two-norm initial, final = 0.130763 3.82542e-09 Force max component initial, final = 0.125299 2.57695e-09 Final line search alpha, max atom move = 1 2.57695e-09 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6624 | 1.6624 | 1.6624 | 0.0 | 81.73 Neigh | 0.07831 | 0.07831 | 0.07831 | 0.0 | 3.85 Comm | 0.1012 | 0.1012 | 0.1012 | 0.0 | 4.98 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.04 Other | | 0.1911 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54381 ave 54381 max 54381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54381 Ave neighs/atom = 468.802 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 : 1265686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265686 -20.670869 -20.670869 -37.120643 11.167271 -9.556628 -112.97257 -20.670869 0 1265700 -20.671518 -20.671518 -25.325969 3.4920417 -32.243771 -47.226177 -20.671518 0 1265800 -20.671635 -20.671635 0.4434637 0.50888938 0.42264804 0.39885367 -20.671635 0 1265900 -20.671638 -20.671638 -0.40154423 -0.20031329 -0.75949047 -0.24482894 -20.671638 0 1266000 -20.671638 -20.671638 -0.033559937 -0.021683986 -0.067252253 -0.011743573 -20.671638 0 1266100 -20.671638 -20.671638 -0.11324296 -0.23386346 0.13583691 -0.24170234 -20.671638 0 1266200 -20.671638 -20.671638 -0.00060904976 -0.00027544948 -0.0012318898 -0.00031980997 -20.671638 0 1266300 -20.671638 -20.671638 -1.883471e-05 1.6243449e-05 -7.8367901e-05 5.6203227e-06 -20.671638 0 1266400 -20.671638 -20.671638 3.3058555e-08 -1.0098229e-06 8.3844304e-07 2.7055549e-07 -20.671638 0 1266484 -20.671638 -20.671638 -2.5038787e-07 -1.4517203e-07 -1.3480615e-07 -4.7118543e-07 -20.671638 0 Loop time of 1.94322 on 1 procs for 798 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6708688955 -20.6716384456 -20.6716384456 Force two-norm initial, final = 0.150372 1.21073e-09 Force max component initial, final = 0.144109 6.01065e-10 Final line search alpha, max atom move = 1 6.01065e-10 Iterations, force evaluations = 798 1595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5576 | 1.5576 | 1.5576 | 0.0 | 80.16 Neigh | 0.12675 | 0.12675 | 0.12675 | 0.0 | 6.52 Comm | 0.061126 | 0.061126 | 0.061126 | 0.0 | 3.15 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.05 Other | | 0.1966 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54421 ave 54421 max 54421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54421 Ave neighs/atom = 469.147 Neighbor list builds = 45 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 : 1266484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266484 -20.681682 -20.681682 -40.213006 11.782247 -10.387128 -122.03414 -20.681682 0 1266500 -20.682479 -20.682479 1.8538137 3.3008543 1.0930432 1.1675437 -20.682479 0 1266600 -20.682608 -20.682608 -0.68275404 -0.5348392 -0.49833433 -1.0150886 -20.682608 0 1266700 -20.68261 -20.68261 -0.01411176 -0.058921591 -0.010703561 0.027289872 -20.68261 0 1266800 -20.68261 -20.68261 -0.0079671937 0.0058334027 -0.013405339 -0.016329645 -20.68261 0 1266900 -20.682611 -20.682611 0.016629084 0.026395642 -0.02338012 0.046871728 -20.682611 0 1267000 -20.682611 -20.682611 -0.00076451308 -0.00030479508 -0.0005758177 -0.0014129265 -20.682611 0 1267100 -20.682611 -20.682611 1.3724559e-05 -0.00012108378 8.6503799e-05 7.5753656e-05 -20.682611 0 1267200 -20.682611 -20.682611 -1.6113744e-07 2.5258405e-06 -4.1744769e-07 -2.5918051e-06 -20.682611 0 1267300 -20.682611 -20.682611 -1.1647198e-07 1.2442184e-07 -2.4663034e-07 -2.2720744e-07 -20.682611 0 1267400 -20.682611 -20.682611 -1.0107983e-07 2.4947179e-09 -4.919928e-08 -2.5653492e-07 -20.682611 0 1267500 -20.682611 -20.682611 -1.6940189e-08 -5.3749114e-08 8.9963816e-09 -6.0678339e-09 -20.682611 0 1267548 -20.682611 -20.682611 -8.630436e-11 9.5043313e-11 2.6549216e-10 -6.1944855e-10 -20.682611 0 Loop time of 1.88262 on 1 procs for 1064 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6816821471 -20.682610509 -20.682610509 Force two-norm initial, final = 0.162526 2.37475e-12 Force max component initial, final = 0.155607 7.89899e-13 Final line search alpha, max atom move = 1 7.89899e-13 Iterations, force evaluations = 1064 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5884 | 1.5884 | 1.5884 | 0.0 | 84.37 Neigh | 0.040612 | 0.040612 | 0.040612 | 0.0 | 2.16 Comm | 0.058668 | 0.058668 | 0.058668 | 0.0 | 3.12 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.02 Modify | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 0.06 Other | | 0.1935 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54429 ave 54429 max 54429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54429 Ave neighs/atom = 469.216 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 : 1267548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267548 -20.693108 -20.693108 -41.93394 11.266384 -11.377001 -125.6912 -20.693108 0 1267600 -20.694077 -20.694077 11.455177 -8.1061164 -1.0994105 43.571058 -20.694077 0 1267700 -20.694101 -20.694101 1.0611313 0.054740972 1.7551789 1.373474 -20.694101 0 1267800 -20.694101 -20.694101 0.048860166 -0.0077702266 0.092307413 0.06204331 -20.694101 0 1267900 -20.694101 -20.694101 -0.00080203087 0.0014085314 -0.0014615932 -0.0023530308 -20.694101 0 1267989 -20.694101 -20.694101 -0.0025428161 -0.0043730967 -0.0037700885 0.0005147369 -20.694101 0 Loop time of 0.661494 on 1 procs for 441 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 = -20.6931083938 -20.6941007586 -20.6941007586 Force two-norm initial, final = 0.167376 7.92482e-06 Force max component initial, final = 0.160203 5.5708e-06 Final line search alpha, max atom move = 1 5.5708e-06 Iterations, force evaluations = 441 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53517 | 0.53517 | 0.53517 | 0.0 | 80.90 Neigh | 0.034571 | 0.034571 | 0.034571 | 0.0 | 5.23 Comm | 0.024924 | 0.024924 | 0.024924 | 0.0 | 3.77 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.07 Other | | 0.06629 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54429 ave 54429 max 54429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54429 Ave neighs/atom = 469.216 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 : 1267989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267989 -20.704144 -20.704144 -40.040219 9.8357422 -11.620495 -118.3359 -20.704144 0 1268000 -20.704851 -20.704851 -0.89184928 -0.031892813 -5.1199388 2.4762837 -20.704851 0 1268100 -20.705028 -20.705028 0.053533604 -2.0935058 1.5274706 0.72663596 -20.705028 0 1268200 -20.705029 -20.705029 -0.076257146 0.26642382 -0.44876734 -0.046427915 -20.705029 0 1268300 -20.705029 -20.705029 -0.026694992 -0.25305127 0.14041248 0.032553817 -20.705029 0 1268400 -20.70503 -20.70503 0.054189362 0.058185099 0.039060854 0.065322133 -20.70503 0 1268500 -20.70503 -20.70503 0.12453851 0.19567715 0.038755353 0.13918303 -20.70503 0 1268600 -20.70503 -20.70503 0.036221234 0.0224541 0.037236293 0.048973308 -20.70503 0 1268700 -20.70503 -20.70503 -0.00032954165 0.0041016995 -0.0077081004 0.0026177759 -20.70503 0 1268800 -20.70503 -20.70503 -0.0039005027 -0.01000999 0.00076669157 -0.0024582098 -20.70503 0 1268900 -20.70503 -20.70503 -0.0005092082 0.00039351603 -0.0015755162 -0.00034562445 -20.70503 0 1269000 -20.70503 -20.70503 -6.9292538e-05 -0.00084625927 0.00039685627 0.00024152539 -20.70503 0 1269051 -20.70503 -20.70503 -4.4165989e-07 3.9383472e-05 -2.7533613e-05 -1.3174838e-05 -20.70503 0 Loop time of 1.83933 on 1 procs for 1062 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7041440465 -20.7050297222 -20.7050297222 Force two-norm initial, final = 0.157637 9.64995e-08 Force max component initial, final = 0.150765 5.01496e-08 Final line search alpha, max atom move = 0.5 2.50748e-08 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5626 | 1.5626 | 1.5626 | 0.0 | 84.95 Neigh | 0.036719 | 0.036719 | 0.036719 | 0.0 | 2.00 Comm | 0.064793 | 0.064793 | 0.064793 | 0.0 | 3.52 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.01 Modify | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 0.06 Other | | 0.1738 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54457 ave 54457 max 54457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54457 Ave neighs/atom = 469.457 Neighbor list builds = 33 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 : 1269051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269051 -20.713243 -20.713243 -32.221685 7.5331125 -9.6709917 -94.527176 -20.713243 0 1269100 -20.713797 -20.713797 -1.3758837 -1.5554349 -1.1673819 -1.4048343 -20.713797 0 1269200 -20.713817 -20.713817 -0.021455187 0.03690248 -0.043142273 -0.058125767 -20.713817 0 1269300 -20.713818 -20.713818 -0.19032502 -0.0016725728 -0.30981075 -0.25949175 -20.713818 0 1269400 -20.713818 -20.713818 0.020980398 -0.011433061 0.033764385 0.040609869 -20.713818 0 1269500 -20.713818 -20.713818 -0.001261169 0.0090704146 -0.005656756 -0.0071971657 -20.713818 0 1269600 -20.713818 -20.713818 -0.00013351269 0.00021872731 0.00017538893 -0.00079465431 -20.713818 0 1269700 -20.713818 -20.713818 -5.2273486e-05 -0.00013072752 2.4415366e-05 -5.0508309e-05 -20.713818 0 1269800 -20.713818 -20.713818 1.5949035e-05 1.3365151e-06 -2.2988541e-05 6.949913e-05 -20.713818 0 1269900 -20.713818 -20.713818 -1.5095974e-08 3.022054e-09 -1.6200182e-08 -3.2109793e-08 -20.713818 0 1270000 -20.713818 -20.713818 -2.0825891e-09 7.9480407e-11 5.6065513e-10 -6.8879028e-09 -20.713818 0 1270020 -20.713818 -20.713818 -1.6019977e-09 -7.0013331e-10 -1.9307122e-09 -2.1751477e-09 -20.713818 0 Loop time of 1.82132 on 1 procs for 969 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7132431895 -20.713817731 -20.713817731 Force two-norm initial, final = 0.126077 3.94053e-12 Force max component initial, final = 0.120385 2.77034e-12 Final line search alpha, max atom move = 1 2.77034e-12 Iterations, force evaluations = 969 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5357 | 1.5357 | 1.5357 | 0.0 | 84.32 Neigh | 0.027406 | 0.027406 | 0.027406 | 0.0 | 1.50 Comm | 0.053585 | 0.053585 | 0.053585 | 0.0 | 2.94 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0011156 | 0.0011156 | 0.0011156 | 0.0 | 0.06 Other | | 0.2033 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54469 ave 54469 max 54469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54469 Ave neighs/atom = 469.56 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 : 1270020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270020 -20.718503 -20.718503 -17.923489 5.1002318 -5.8790081 -52.991691 -20.718503 0 1270100 -20.718692 -20.718692 0.8274436 2.9376419 -1.7424098 1.2870987 -20.718692 0 1270200 -20.718693 -20.718693 -0.45513868 -0.045931944 -0.71399908 -0.60548501 -20.718693 0 1270300 -20.718693 -20.718693 0.0058626676 -0.0016169595 0.016824978 0.0023799842 -20.718693 0 1270400 -20.718693 -20.718693 -0.0011623396 -0.00017940175 -0.0028770627 -0.00043055424 -20.718693 0 1270500 -20.718693 -20.718693 0.00017868799 0.00068219415 -0.0001596021 1.3471923e-05 -20.718693 0 1270600 -20.718693 -20.718693 -1.3708357e-07 -8.129389e-08 -2.3736792e-07 -9.2588901e-08 -20.718693 0 1270700 -20.718693 -20.718693 4.9892093e-08 8.8984933e-08 2.4625434e-08 3.6065913e-08 -20.718693 0 1270775 -20.718693 -20.718693 -3.7607637e-11 3.0736111e-10 4.1980305e-11 -4.6216433e-10 -20.718693 0 Loop time of 1.42734 on 1 procs for 755 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7185032315 -20.7186929444 -20.7186929444 Force two-norm initial, final = 0.071041 1.63021e-12 Force max component initial, final = 0.0674673 5.88438e-13 Final line search alpha, max atom move = 1 5.88438e-13 Iterations, force evaluations = 755 1509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1993 | 1.1993 | 1.1993 | 0.0 | 84.02 Neigh | 0.010604 | 0.010604 | 0.010604 | 0.0 | 0.74 Comm | 0.052411 | 0.052411 | 0.052411 | 0.0 | 3.67 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.05 Other | | 0.1641 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54481 ave 54481 max 54481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54481 Ave neighs/atom = 469.664 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 : 1270775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270775 -20.718395 -20.718395 1.2598746 1.3173884 -0.74512887 3.2073643 -20.718395 0 1270800 -20.718411 -20.718411 -0.99825187 -1.2173563 -2.4926986 0.71529927 -20.718411 0 1270900 -20.718413 -20.718413 0.010106515 0.01265777 0.02980742 -0.012145644 -20.718413 0 1271000 -20.718413 -20.718413 -0.013554848 0.048811568 -0.044777347 -0.044698764 -20.718413 0 1271100 -20.718413 -20.718413 0.015677878 0.032209617 0.016043234 -0.0012192161 -20.718413 0 1271200 -20.718413 -20.718413 -0.00023258511 -0.00091895857 -0.0025639457 0.0027851489 -20.718413 0 1271300 -20.718413 -20.718413 -5.6619318e-07 -1.4510681e-06 -1.8230311e-06 1.5755197e-06 -20.718413 0 1271400 -20.718413 -20.718413 -4.2753146e-10 -7.4171903e-09 -4.5475428e-10 6.5893502e-09 -20.718413 0 1271500 -20.718413 -20.718413 3.2486528e-10 -2.6690898e-10 4.522636e-10 7.8924122e-10 -20.718413 0 1271523 -20.718413 -20.718413 1.8158019e-10 3.2970698e-10 6.287163e-11 1.5216197e-10 -20.718413 0 Loop time of 1.34668 on 1 procs for 748 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7183946918 -20.7184129099 -20.7184129099 Force two-norm initial, final = 0.00779899 6.98804e-13 Force max component initial, final = 0.00408286 4.19708e-13 Final line search alpha, max atom move = 1 4.19708e-13 Iterations, force evaluations = 748 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1278 | 1.1278 | 1.1278 | 0.0 | 83.75 Neigh | 0.0018592 | 0.0018592 | 0.0018592 | 0.0 | 0.14 Comm | 0.038461 | 0.038461 | 0.038461 | 0.0 | 2.86 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.06 Other | | 0.1775 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54542 ave 54542 max 54542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54542 Ave neighs/atom = 470.19 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 : 1271523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271523 -20.712772 -20.712772 21.473278 -3.4511736 4.8236235 63.047384 -20.712772 0 1271600 -20.713007 -20.713007 1.5181666 1.8148493 1.7022675 1.0373829 -20.713007 0 1271700 -20.713011 -20.713011 0.12053498 0.73317045 0.31495691 -0.68652241 -20.713011 0 1271800 -20.713012 -20.713012 0.039717841 -0.33570988 0.17716219 0.27770121 -20.713012 0 1271900 -20.713012 -20.713012 -0.1449728 -0.15225294 -0.16306736 -0.1195981 -20.713012 0 1272000 -20.713012 -20.713012 0.00081178949 0.001465484 0.00038579956 0.00058408494 -20.713012 0 1272100 -20.713012 -20.713012 0.00038587727 0.00052631267 0.00023703501 0.00039428412 -20.713012 0 1272200 -20.713012 -20.713012 3.2471462e-05 3.8133833e-05 2.7420682e-05 3.185987e-05 -20.713012 0 1272239 -20.713012 -20.713012 2.4527083e-08 -6.7226796e-07 2.6074598e-07 4.8510323e-07 -20.713012 0 Loop time of 1.4004 on 1 procs for 716 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7127720285 -20.7130120781 -20.7130120781 Force two-norm initial, final = 0.0840235 4.66235e-09 Force max component initial, final = 0.0802579 9.17219e-10 Final line search alpha, max atom move = 0.5 4.58609e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1169 | 1.1169 | 1.1169 | 0.0 | 79.75 Neigh | 0.05663 | 0.05663 | 0.05663 | 0.0 | 4.04 Comm | 0.041088 | 0.041088 | 0.041088 | 0.0 | 2.93 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.06 Other | | 0.1848 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54517 ave 54517 max 54517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54517 Ave neighs/atom = 469.974 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 : 1272239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272239 -20.70309 -20.70309 38.169644 -7.2424319 9.1997203 112.55164 -20.70309 0 1272300 -20.703769 -20.703769 1.9923824 2.6625743 0.2275367 3.0870363 -20.703769 0 1272400 -20.703776 -20.703776 -1.7873987 -1.5893775 -1.6544055 -2.1184132 -20.703776 0 1272500 -20.703778 -20.703778 0.18096927 0.49433361 0.30676595 -0.25819175 -20.703778 0 1272600 -20.703779 -20.703779 -0.027793402 -0.082395535 -1.338795 1.3378103 -20.703779 0 1272700 -20.703779 -20.703779 -0.0054913616 0.0028519024 -0.034004676 0.014678689 -20.703779 0 1272800 -20.703779 -20.703779 -0.00022387746 -0.00015400144 -0.00020645469 -0.00031117626 -20.703779 0 1272900 -20.703779 -20.703779 -8.0596466e-06 -4.1580852e-06 -5.9518921e-06 -1.4068962e-05 -20.703779 0 1273000 -20.703779 -20.703779 -6.8482852e-08 -1.1573825e-07 -9.3930405e-08 4.2201043e-09 -20.703779 0 1273100 -20.703779 -20.703779 6.6396426e-08 3.6277566e-08 1.2792914e-08 1.501188e-07 -20.703779 0 1273112 -20.703779 -20.703779 -1.2115459e-08 -1.0150635e-08 -9.1412312e-09 -1.7054511e-08 -20.703779 0 Loop time of 2.02494 on 1 procs for 873 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7030896622 -20.7037794695 -20.7037794695 Force two-norm initial, final = 0.149767 3.12055e-11 Force max component initial, final = 0.143301 2.17124e-11 Final line search alpha, max atom move = 1 2.17124e-11 Iterations, force evaluations = 873 1745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6329 | 1.6329 | 1.6329 | 0.0 | 80.64 Neigh | 0.018671 | 0.018671 | 0.018671 | 0.0 | 0.92 Comm | 0.078507 | 0.078507 | 0.078507 | 0.0 | 3.88 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.05 Other | | 0.2937 | | | 14.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54503 ave 54503 max 54503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54503 Ave neighs/atom = 469.853 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 : 1273112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273112 -20.691447 -20.691447 48.191086 -10.654726 12.27481 142.95317 -20.691447 0 1273200 -20.692482 -20.692482 1.2236253 -0.51086456 1.5304832 2.6512573 -20.692482 0 1273300 -20.692499 -20.692499 0.85245322 -1.107671 0.98302302 2.6820076 -20.692499 0 1273400 -20.692501 -20.692501 -0.15934048 -0.4712018 -0.077419002 0.070599361 -20.692501 0 1273500 -20.692502 -20.692502 -0.14923156 -0.32284727 -0.11782246 -0.0070249662 -20.692502 0 1273600 -20.692502 -20.692502 0.0048979858 -0.0089623315 0.0030696777 0.020586611 -20.692502 0 1273700 -20.692502 -20.692502 0.00061390878 0.0010442391 0.00016423244 0.00063325479 -20.692502 0 1273800 -20.692502 -20.692502 0.00015311322 0.0002570492 0.00020960712 -7.3166569e-06 -20.692502 0 1273900 -20.692502 -20.692502 -4.531346e-06 -6.0423975e-05 0.00012723917 -8.0409237e-05 -20.692502 0 1274000 -20.692502 -20.692502 2.8909163e-08 2.6914213e-08 -2.044028e-08 8.0253556e-08 -20.692502 0 1274096 -20.692502 -20.692502 1.6004356e-10 -3.9819007e-10 5.7919019e-10 2.9913057e-10 -20.692502 0 Loop time of 1.95564 on 1 procs for 984 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.691447247 -20.6925015897 -20.6925015897 Force two-norm initial, final = 0.190216 1.86314e-12 Force max component initial, final = 0.182066 7.379e-13 Final line search alpha, max atom move = 1 7.379e-13 Iterations, force evaluations = 984 1967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5575 | 1.5575 | 1.5575 | 0.0 | 79.64 Neigh | 0.10916 | 0.10916 | 0.10916 | 0.0 | 5.58 Comm | 0.067344 | 0.067344 | 0.067344 | 0.0 | 3.44 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.06 Other | | 0.2203 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54493 ave 54493 max 54493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54493 Ave neighs/atom = 469.767 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 : 1274096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274096 -20.679555 -20.679555 50.711229 -12.831905 12.552571 152.41302 -20.679555 0 1274100 -20.679879 -20.679879 -119.19865 -187.81584 -196.4144 26.634275 -20.679879 0 1274200 -20.680724 -20.680724 -0.34238752 -0.36540746 -0.22107181 -0.44068328 -20.680724 0 1274300 -20.680727 -20.680727 -0.0446149 -0.51043659 0.35262092 0.023970972 -20.680727 0 1274400 -20.680728 -20.680728 0.30802308 0.63921027 0.41495846 -0.13009948 -20.680728 0 1274500 -20.680729 -20.680729 0.14780173 0.21845479 -0.4140855 0.63903588 -20.680729 0 1274600 -20.680729 -20.680729 0.051640739 0.014780319 0.090594881 0.049547015 -20.680729 0 1274700 -20.680729 -20.680729 0.030713108 -0.0038110455 0.066179169 0.029771202 -20.680729 0 1274800 -20.680729 -20.680729 0.0028919249 -0.0263482 0.0042814972 0.030742477 -20.680729 0 1274900 -20.680729 -20.680729 -0.0074055994 -0.0073260743 -0.0113474 -0.0035433237 -20.680729 0 1275000 -20.680729 -20.680729 -0.00048777842 3.2437804e-05 -0.0018949096 0.00039913655 -20.680729 0 1275100 -20.680729 -20.680729 0.00015069331 0.00028247185 -0.00064441882 0.00081402689 -20.680729 0 1275200 -20.680729 -20.680729 -1.575427e-06 -1.1280889e-06 -1.8680551e-06 -1.7301369e-06 -20.680729 0 1275244 -20.680729 -20.680729 1.7077559e-09 2.2045903e-08 -1.2528087e-08 -4.3945491e-09 -20.680729 0 Loop time of 2.53582 on 1 procs for 1148 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6795549061 -20.6807291892 -20.6807291892 Force two-norm initial, final = 0.202852 1.48963e-10 Force max component initial, final = 0.194191 3.88843e-11 Final line search alpha, max atom move = 0.5 1.94421e-11 Iterations, force evaluations = 1148 2293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.138 | 2.138 | 2.138 | 0.0 | 84.31 Neigh | 0.03968 | 0.03968 | 0.03968 | 0.0 | 1.56 Comm | 0.062377 | 0.062377 | 0.062377 | 0.0 | 2.46 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.01 Modify | 0.0011723 | 0.0011723 | 0.0011723 | 0.0 | 0.05 Other | | 0.2943 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54414 ave 54414 max 54414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54414 Ave neighs/atom = 469.086 Neighbor list builds = 37 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275244 -20.66844 -20.66844 48.837875 -13.475491 12.091891 147.89722 -20.66844 0 1275300 -20.669498 -20.669498 -0.71123479 -3.1312967 3.5609581 -2.5633658 -20.669498 0 1275400 -20.669529 -20.669529 0.13569491 -0.37847009 0.22658917 0.55896563 -20.669529 0 1275500 -20.669529 -20.669529 -0.090466977 -0.022839719 0.047449241 -0.29601045 -20.669529 0 1275600 -20.669529 -20.669529 0.42141463 0.56553483 0.26354986 0.43515921 -20.669529 0 1275700 -20.669529 -20.669529 -0.0016903545 -0.0036448454 -0.00026345863 -0.0011627595 -20.669529 0 1275800 -20.669529 -20.669529 -0.0019895312 -0.0015657532 -0.0034141197 -0.0009887207 -20.669529 0 1275813 -20.669529 -20.669529 -0.00023561474 -0.00028234966 -9.0539578e-05 -0.00033395497 -20.669529 0 Loop time of 1.36196 on 1 procs for 569 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.668439989 -20.669529465 -20.669529465 Force two-norm initial, final = 0.19686 6.8418e-07 Force max component initial, final = 0.18852 4.25663e-07 Final line search alpha, max atom move = 1 4.25663e-07 Iterations, force evaluations = 569 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1435 | 1.1435 | 1.1435 | 0.0 | 83.96 Neigh | 0.046023 | 0.046023 | 0.046023 | 0.0 | 3.38 Comm | 0.033011 | 0.033011 | 0.033011 | 0.0 | 2.42 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.05 Other | | 0.1386 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54351 ave 54351 max 54351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54351 Ave neighs/atom = 468.543 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 : 1275813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275813 -20.658606 -20.658606 44.374393 -12.536289 10.684294 134.97517 -20.658606 0 1275900 -20.659498 -20.659498 6.1947509 3.6751903 5.9763291 8.9327333 -20.659498 0 1276000 -20.659504 -20.659504 0.23164917 0.089248832 0.018029601 0.58766909 -20.659504 0 1276100 -20.659504 -20.659504 -0.012047621 -0.013051976 -0.012548984 -0.010541904 -20.659504 0 1276200 -20.659504 -20.659504 -0.0023036055 -0.00065340425 -0.004050539 -0.0022068731 -20.659504 0 1276300 -20.659504 -20.659504 0.00074006683 0.0012057493 0.00021250173 0.00080194946 -20.659504 0 1276400 -20.659504 -20.659504 3.9923456e-05 4.6883412e-07 4.6655658e-05 7.2645874e-05 -20.659504 0 1276500 -20.659504 -20.659504 -1.5817079e-05 2.842806e-05 -6.1749354e-05 -1.4129942e-05 -20.659504 0 1276519 -20.659504 -20.659504 -4.0264965e-07 -1.4776433e-07 -4.2588002e-07 -6.3430459e-07 -20.659504 0 Loop time of 2.10576 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6586063229 -20.6595043493 -20.6595043493 Force two-norm initial, final = 0.179524 3.7769e-09 Force max component initial, final = 0.172122 8.08851e-10 Final line search alpha, max atom move = 1 8.08851e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7686 | 1.7686 | 1.7686 | 0.0 | 83.99 Neigh | 0.0685 | 0.0685 | 0.0685 | 0.0 | 3.25 Comm | 0.054773 | 0.054773 | 0.054773 | 0.0 | 2.60 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.013466 | 0.013466 | 0.013466 | 0.0 | 0.64 Other | | 0.2003 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54351 ave 54351 max 54351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54351 Ave neighs/atom = 468.543 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276519 -20.650299 -20.650299 37.438332 -11.83327 9.0084669 115.1398 -20.650299 0 1276600 -20.650956 -20.650956 0.63273841 0.055065617 0.67226017 1.1708894 -20.650956 0 1276700 -20.650962 -20.650962 0.083991119 -0.022501189 0.013015173 0.26145937 -20.650962 0 1276800 -20.650962 -20.650962 0.008796738 -0.060166817 0.029445573 0.057111458 -20.650962 0 1276900 -20.650962 -20.650962 0.0020000287 0.0049271594 0.0023503415 -0.0012774147 -20.650962 0 1277000 -20.650962 -20.650962 0.00012384845 0.00030345066 -0.0050142868 0.0050823815 -20.650962 0 1277100 -20.650962 -20.650962 -0.00062727775 -0.00010156868 -0.0019367108 0.00015644623 -20.650962 0 1277123 -20.650962 -20.650962 -0.00092651989 -0.0016458664 0.00010493346 -0.0012386267 -20.650962 0 Loop time of 1.74673 on 1 procs for 604 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6502987007 -20.6509619532 -20.6509619532 Force two-norm initial, final = 0.153297 3.05494e-06 Force max component initial, final = 0.146887 2.10053e-06 Final line search alpha, max atom move = 1 2.10053e-06 Iterations, force evaluations = 604 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3838 | 1.3838 | 1.3838 | 0.0 | 79.22 Neigh | 0.068963 | 0.068963 | 0.068963 | 0.0 | 3.95 Comm | 0.064363 | 0.064363 | 0.064363 | 0.0 | 3.68 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.04 Other | | 0.2288 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54278 ave 54278 max 54278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54278 Ave neighs/atom = 467.914 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 : 1277123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277123 -20.643577 -20.643577 30.338532 -10.136372 7.0798384 94.072131 -20.643577 0 1277200 -20.644017 -20.644017 -0.79888391 -3.0908047 1.4005342 -0.70638127 -20.644017 0 1277300 -20.644022 -20.644022 -0.16208775 -0.096546076 0.071321324 -0.46103851 -20.644022 0 1277400 -20.644022 -20.644022 0.011850718 0.0016102213 0.02223739 0.011704542 -20.644022 0 1277500 -20.644022 -20.644022 -0.041054737 -0.040209852 -0.075707895 -0.0072464622 -20.644022 0 1277562 -20.644022 -20.644022 -0.0058473451 -0.0038330562 -0.0080509619 -0.0056580172 -20.644022 0 Loop time of 1.30866 on 1 procs for 439 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6435768246 -20.644022087 -20.644022087 Force two-norm initial, final = 0.125246 1.43211e-05 Force max component initial, final = 0.120052 1.02771e-05 Final line search alpha, max atom move = 1 1.02771e-05 Iterations, force evaluations = 439 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.074 | 1.074 | 1.074 | 0.0 | 82.07 Neigh | 0.052234 | 0.052234 | 0.052234 | 0.0 | 3.99 Comm | 0.024158 | 0.024158 | 0.024158 | 0.0 | 1.85 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.04 Other | | 0.1577 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54270 ave 54270 max 54270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54270 Ave neighs/atom = 467.845 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 : 1277562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277562 -20.638451 -20.638451 23.271472 -8.1449145 5.4179668 72.541363 -20.638451 0 1277600 -20.6387 -20.6387 -0.6568452 -2.7860535 -1.4939955 2.3095135 -20.6387 0 1277700 -20.638716 -20.638716 -0.13245226 -0.26694536 -0.026316765 -0.10409466 -20.638716 0 1277800 -20.638717 -20.638717 0.11698571 0.20742522 -0.033018486 0.17655041 -20.638717 0 1277900 -20.638717 -20.638717 -0.05604806 -0.029437554 -0.039098757 -0.099607869 -20.638717 0 1278000 -20.638717 -20.638717 -0.0094303416 -0.0064115822 -0.015488908 -0.0063905347 -20.638717 0 1278100 -20.638717 -20.638717 -6.0847203e-05 -8.4774691e-05 -1.3544256e-05 -8.4222661e-05 -20.638717 0 1278200 -20.638717 -20.638717 -1.5348336e-05 2.8797083e-05 -3.2958203e-05 -4.1883887e-05 -20.638717 0 1278268 -20.638717 -20.638717 5.7549297e-09 -2.7749445e-09 2.3509343e-08 -3.4696096e-09 -20.638717 0 Loop time of 2.15037 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6384511895 -20.6387166236 -20.6387166236 Force two-norm initial, final = 0.0965657 9.66858e-10 Force max component initial, final = 0.0926025 2.21582e-10 Final line search alpha, max atom move = 0.5 1.10791e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8184 | 1.8184 | 1.8184 | 0.0 | 84.56 Neigh | 0.037241 | 0.037241 | 0.037241 | 0.0 | 1.73 Comm | 0.11613 | 0.11613 | 0.11613 | 0.0 | 5.40 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.04 Other | | 0.1775 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54229 ave 54229 max 54229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54229 Ave neighs/atom = 467.491 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 : 1278268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278268 -20.634906 -20.634906 15.885225 -6.0806862 3.8006287 49.935731 -20.634906 0 1278300 -20.635025 -20.635025 -0.96219811 1.1713279 -3.9403883 -0.11753403 -20.635025 0 1278400 -20.635033 -20.635033 1.0029761 -0.32508256 2.0317524 1.3022586 -20.635033 0 1278500 -20.635035 -20.635035 -0.20928985 -0.30902864 -0.69786079 0.37901989 -20.635035 0 1278600 -20.635035 -20.635035 -0.21666304 0.16108583 -0.42387256 -0.38720239 -20.635035 0 1278700 -20.635036 -20.635036 0.12319838 0.13701519 0.15419257 0.078387362 -20.635036 0 1278800 -20.635036 -20.635036 0.022502225 -0.0021314931 0.033382772 0.036255397 -20.635036 0 1278900 -20.635036 -20.635036 0.0039926815 0.0031378549 0.0038336663 0.0050065233 -20.635036 0 1279000 -20.635036 -20.635036 -0.0032693602 -0.0045357955 -0.0050537487 -0.00021853643 -20.635036 0 1279100 -20.635036 -20.635036 -0.00093761481 -0.0013365356 -0.0011639485 -0.00031236029 -20.635036 0 1279127 -20.635036 -20.635036 -0.0008007806 -0.00090437818 -0.00097410794 -0.0005238557 -20.635036 0 Loop time of 2.51003 on 1 procs for 859 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6349064526 -20.6350356055 -20.6350356055 Force two-norm initial, final = 0.0665714 1.87895e-06 Force max component initial, final = 0.06376 1.24396e-06 Final line search alpha, max atom move = 1 1.24396e-06 Iterations, force evaluations = 859 1717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0947 | 2.0947 | 2.0947 | 0.0 | 83.45 Neigh | 0.011691 | 0.011691 | 0.011691 | 0.0 | 0.47 Comm | 0.082795 | 0.082795 | 0.082795 | 0.0 | 3.30 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.04 Other | | 0.3196 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54265 ave 54265 max 54265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54265 Ave neighs/atom = 467.802 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 : 1279127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279127 -20.632918 -20.632918 9.2515408 -2.7426211 2.2206856 28.276558 -20.632918 0 1279200 -20.63296 -20.63296 0.15735656 0.10831474 2.8755975 -2.5118426 -20.63296 0 1279300 -20.632961 -20.632961 0.0074604178 -0.066902259 0.020278983 0.069004529 -20.632961 0 1279400 -20.632961 -20.632961 0.00054393851 -0.00013956281 0.0024173758 -0.00064599747 -20.632961 0 1279482 -20.632961 -20.632961 -6.684842e-08 1.5124221e-06 -9.4561871e-07 -7.6734862e-07 -20.632961 0 Loop time of 1.01699 on 1 procs for 355 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6329179335 -20.6329608931 -20.6329608931 Force two-norm initial, final = 0.037626 6.87204e-08 Force max component initial, final = 0.0361105 1.51078e-08 Final line search alpha, max atom move = 0.5 7.55391e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85238 | 0.85238 | 0.85238 | 0.0 | 83.81 Neigh | 0.024908 | 0.024908 | 0.024908 | 0.0 | 2.45 Comm | 0.031084 | 0.031084 | 0.031084 | 0.0 | 3.06 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.04 Other | | 0.1081 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54242 ave 54242 max 54242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54242 Ave neighs/atom = 467.603 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 : 1279482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279482 -20.632475 -20.632475 2.1473419 -0.54504695 0.58185359 6.405219 -20.632475 0 1279500 -20.632478 -20.632478 -0.11838523 -0.081788054 -0.31811924 0.044751603 -20.632478 0 1279600 -20.632479 -20.632479 -0.073317307 0.16698567 0.030506471 -0.41744406 -20.632479 0 1279700 -20.632479 -20.632479 0.018720661 -0.04937792 -0.025989493 0.1315294 -20.632479 0 1279800 -20.632479 -20.632479 -0.014558039 -0.0041388917 -0.0026393706 -0.036895856 -20.632479 0 1279876 -20.632479 -20.632479 -0.0041513923 -0.0082620322 -0.0037402212 -0.00045192359 -20.632479 0 Loop time of 1.16412 on 1 procs for 394 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6324745059 -20.6324786761 -20.6324786761 Force two-norm initial, final = 0.00875719 1.49063e-05 Force max component initial, final = 0.00818054 1.05522e-05 Final line search alpha, max atom move = 1 1.05522e-05 Iterations, force evaluations = 394 787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98008 | 0.98008 | 0.98008 | 0.0 | 84.19 Neigh | 0.014514 | 0.014514 | 0.014514 | 0.0 | 1.25 Comm | 0.037093 | 0.037093 | 0.037093 | 0.0 | 3.19 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.04 Other | | 0.1319 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54253 ave 54253 max 54253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54253 Ave neighs/atom = 467.698 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 : 1279876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279876 -20.633571 -20.633571 -4.5162171 1.8228715 -0.96502082 -14.406502 -20.633571 0 1279900 -20.633583 -20.633583 0.63245449 -1.2564921 -0.59838601 3.7522416 -20.633583 0 1280000 -20.633584 -20.633584 0.090566171 0.09740003 0.20570445 -0.031405966 -20.633584 0 1280100 -20.633584 -20.633584 0.0047474421 0.035170916 0.040708833 -0.061637423 -20.633584 0 1280200 -20.633584 -20.633584 -0.00087000677 -0.00042778455 -0.00033620415 -0.0018460316 -20.633584 0 1280300 -20.633584 -20.633584 0.0053386329 5.3696052e-06 0.0074688504 0.0085416786 -20.633584 0 1280391 -20.633584 -20.633584 0.0001808963 0.00047529313 -7.7405121e-05 0.00014480089 -20.633584 0 Loop time of 1.45754 on 1 procs for 515 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6335714964 -20.6335842618 -20.6335842618 Force two-norm initial, final = 0.0192773 6.44518e-07 Force max component initial, final = 0.0183999 6.0701e-07 Final line search alpha, max atom move = 1 6.0701e-07 Iterations, force evaluations = 515 1029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1629 | 1.1629 | 1.1629 | 0.0 | 79.78 Neigh | 0.018642 | 0.018642 | 0.018642 | 0.0 | 1.28 Comm | 0.038707 | 0.038707 | 0.038707 | 0.0 | 2.66 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.04 Other | | 0.2367 | | | 16.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54255 ave 54255 max 54255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54255 Ave neighs/atom = 467.716 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 : 1280391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280391 -20.636215 -20.636215 -10.868738 4.3505531 -2.5283713 -34.428397 -20.636215 0 1280400 -20.636261 -20.636261 3.8540209 -2.3418551 11.600953 2.3029644 -20.636261 0 1280500 -20.63628 -20.63628 0.39799142 -0.40778902 0.94121126 0.66055203 -20.63628 0 1280600 -20.636282 -20.636282 -0.013298488 -0.348175 0.6328164 -0.32453686 -20.636282 0 1280700 -20.636282 -20.636282 0.018692147 0.21753916 -0.020766258 -0.14069646 -20.636282 0 1280800 -20.636282 -20.636282 0.017499358 0.031615781 0.011072736 0.0098095556 -20.636282 0 1280900 -20.636282 -20.636282 0.006752741 0.0030913685 0.011487913 0.005678942 -20.636282 0 1281000 -20.636282 -20.636282 0.0062953381 -0.0038374152 0.01317949 0.0095439394 -20.636282 0 1281100 -20.636282 -20.636282 -0.002966164 -0.0013234362 0.00026576962 -0.0078408254 -20.636282 0 1281163 -20.636282 -20.636282 -2.8025328e-06 -3.4962301e-05 -6.7813153e-05 9.4367855e-05 -20.636282 0 Loop time of 2.21534 on 1 procs for 772 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6362147515 -20.6362819225 -20.6362819225 Force two-norm initial, final = 0.0459354 3.98165e-07 Force max component initial, final = 0.0439697 1.20521e-07 Final line search alpha, max atom move = 1 1.20521e-07 Iterations, force evaluations = 772 1543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8647 | 1.8647 | 1.8647 | 0.0 | 84.17 Neigh | 0.025633 | 0.025633 | 0.025633 | 0.0 | 1.16 Comm | 0.080948 | 0.080948 | 0.080948 | 0.0 | 3.65 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.04 Other | | 0.2429 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54227 ave 54227 max 54227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54227 Ave neighs/atom = 467.474 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 : 1281163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281163 -20.640423 -20.640423 -17.393546 6.0996508 -4.0688627 -54.211426 -20.640423 0 1281200 -20.64058 -20.64058 2.1754224 8.8145648 -3.278613 0.99031535 -20.64058 0 1281300 -20.640589 -20.640589 0.004145107 0.10020602 0.20925296 -0.29702367 -20.640589 0 1281400 -20.640589 -20.640589 -0.12824828 0.014969149 -0.22513981 -0.17457418 -20.640589 0 1281500 -20.640589 -20.640589 -0.0024208546 0.14407333 -0.13571859 -0.015617296 -20.640589 0 1281600 -20.640589 -20.640589 0.010048524 0.00065784757 0.0095763859 0.019911338 -20.640589 0 1281700 -20.640589 -20.640589 -0.00097742984 0.00025359119 -0.00084180489 -0.0023440758 -20.640589 0 1281800 -20.640589 -20.640589 0.00056170064 -0.00053200796 0.00054611739 0.0016709925 -20.640589 0 1281869 -20.640589 -20.640589 -1.5474489e-07 4.4687723e-06 -8.1712064e-06 3.2381995e-06 -20.640589 0 Loop time of 2.38958 on 1 procs for 706 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6404227046 -20.640588995 -20.640588995 Force two-norm initial, final = 0.0721821 2.20527e-07 Force max component initial, final = 0.0692271 4.35449e-08 Final line search alpha, max atom move = 0.5 2.17725e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9771 | 1.9771 | 1.9771 | 0.0 | 82.74 Neigh | 0.048002 | 0.048002 | 0.048002 | 0.0 | 2.01 Comm | 0.069319 | 0.069319 | 0.069319 | 0.0 | 2.90 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.04 Other | | 0.2941 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54285 ave 54285 max 54285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54285 Ave neighs/atom = 467.974 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 : 1281869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281869 -20.646214 -20.646214 -23.988948 7.6228199 -5.700994 -73.888669 -20.646214 0 1281900 -20.6465 -20.6465 2.7614944 -4.5556485 2.1220594 10.718072 -20.6465 0 1282000 -20.646522 -20.646522 -0.28741924 -0.13280085 0.4625743 -1.1920312 -20.646522 0 1282100 -20.646522 -20.646522 -0.33816393 -0.61920893 -0.4837366 0.088453753 -20.646522 0 1282200 -20.646523 -20.646523 0.066508533 0.091260811 0.16572504 -0.057460255 -20.646523 0 1282300 -20.646523 -20.646523 0.061341898 0.061436525 0.050665968 0.071923202 -20.646523 0 1282400 -20.646523 -20.646523 -0.0031450622 -0.00279984 -0.0043292041 -0.0023061425 -20.646523 0 1282500 -20.646523 -20.646523 0.00017022909 0.00036550563 8.0986338e-05 6.4195298e-05 -20.646523 0 1282589 -20.646523 -20.646523 -9.6031634e-07 6.7191475e-06 -8.2322278e-06 -1.3678688e-06 -20.646523 0 Loop time of 2.32493 on 1 procs for 720 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6462138275 -20.6465227081 -20.6465227081 Force two-norm initial, final = 0.0982397 3.5071e-08 Force max component initial, final = 0.094337 1.0508e-08 Final line search alpha, max atom move = 0.5 5.25401e-09 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.951 | 1.951 | 1.951 | 0.0 | 83.92 Neigh | 0.04107 | 0.04107 | 0.04107 | 0.0 | 1.77 Comm | 0.071638 | 0.071638 | 0.071638 | 0.0 | 3.08 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.04 Other | | 0.2601 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54344 ave 54344 max 54344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54344 Ave neighs/atom = 468.483 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 : 1282589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282589 -20.653605 -20.653605 -29.537466 9.0139475 -6.8938888 -90.732456 -20.653605 0 1282600 -20.653994 -20.653994 -3.1842402 -1.2463784 -3.9473039 -4.3590383 -20.653994 0 1282700 -20.654087 -20.654087 -0.2197946 -1.5399911 0.080904248 0.79970308 -20.654087 0 1282800 -20.654088 -20.654088 -0.09052513 0.10346252 -0.33417827 -0.040859639 -20.654088 0 1282900 -20.654088 -20.654088 -0.055742305 -0.10881978 0.22146054 -0.27986767 -20.654088 0 1283000 -20.654089 -20.654089 -0.058496738 -0.061109529 -0.052335186 -0.062045499 -20.654089 0 1283100 -20.654089 -20.654089 -0.00014899953 0.00039662693 -0.00024748333 -0.00059614221 -20.654089 0 1283200 -20.654089 -20.654089 -1.7015322e-05 -9.5168574e-06 -2.0562739e-05 -2.0966369e-05 -20.654089 0 1283295 -20.654089 -20.654089 -7.7609963e-10 1.5270284e-08 4.4103785e-08 -6.1702367e-08 -20.654089 0 Loop time of 2.26734 on 1 procs for 706 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6536051411 -20.6540885258 -20.6540885258 Force two-norm initial, final = 0.120679 9.68853e-10 Force max component initial, final = 0.115812 2.09524e-10 Final line search alpha, max atom move = 0.5 1.04762e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8074 | 1.8074 | 1.8074 | 0.0 | 79.71 Neigh | 0.070489 | 0.070489 | 0.070489 | 0.0 | 3.11 Comm | 0.079784 | 0.079784 | 0.079784 | 0.0 | 3.52 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.04 Other | | 0.3086 | | | 13.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54382 ave 54382 max 54382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54382 Ave neighs/atom = 468.81 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 : 1283295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283295 -20.662542 -20.662542 -34.724303 10.239789 -8.0543184 -106.35838 -20.662542 0 1283300 -20.662994 -20.662994 -33.985593 -17.601619 -33.56528 -50.789881 -20.662994 0 1283400 -20.663221 -20.663221 0.0010968761 -0.070189457 0.12361658 -0.050136491 -20.663221 0 1283500 -20.663222 -20.663222 0.032363424 -0.017884783 0.2622553 -0.14728024 -20.663222 0 1283600 -20.663222 -20.663222 -0.0017183219 0.014734113 -0.0067898201 -0.013099259 -20.663222 0 1283700 -20.663222 -20.663222 -0.0021026813 -0.0020122427 -0.0023371616 -0.0019586397 -20.663222 0 1283800 -20.663222 -20.663222 -0.0001309818 -0.00044031857 -0.0011796691 0.0012270422 -20.663222 0 1283900 -20.663222 -20.663222 -3.1763152e-05 -1.5590858e-05 -4.4009672e-05 -3.5688924e-05 -20.663222 0 1284000 -20.663222 -20.663222 -9.3232094e-08 -1.9788762e-05 2.0639985e-05 -1.1309187e-06 -20.663222 0 1284100 -20.663222 -20.663222 5.3311528e-06 8.4931163e-06 7.209645e-06 2.9069717e-07 -20.663222 0 1284185 -20.663222 -20.663222 7.2400981e-09 1.1718293e-08 2.3799268e-08 -1.3797266e-08 -20.663222 0 Loop time of 2.8176 on 1 procs for 890 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6625424464 -20.6632219981 -20.6632219981 Force two-norm initial, final = 0.141467 1.40719e-10 Force max component initial, final = 0.135714 3.2593e-11 Final line search alpha, max atom move = 0.5 1.62965e-11 Iterations, force evaluations = 890 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.367 | 2.367 | 2.367 | 0.0 | 84.01 Neigh | 0.082954 | 0.082954 | 0.082954 | 0.0 | 2.94 Comm | 0.069466 | 0.069466 | 0.069466 | 0.0 | 2.47 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.04 Other | | 0.2969 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54390 ave 54390 max 54390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54390 Ave neighs/atom = 468.879 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 : 1284185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284185 -20.672868 -20.672868 -39.418632 10.848146 -9.1876821 -119.91636 -20.672868 0 1284200 -20.673617 -20.673617 1.1610687 1.8917399 2.3759353 -0.78446918 -20.673617 0 1284300 -20.673742 -20.673742 -0.07373178 -0.046404477 -0.090683767 -0.084107096 -20.673742 0 1284400 -20.673742 -20.673742 -0.095237285 -0.39777602 -0.25155734 0.3636215 -20.673742 0 1284500 -20.673742 -20.673742 0.09025808 0.08236365 0.13681634 0.05159425 -20.673742 0 1284600 -20.673742 -20.673742 0.0040899253 0.009534129 -0.035143623 0.03787927 -20.673742 0 1284700 -20.673742 -20.673742 0.022821782 -0.0042956514 0.030731191 0.042029807 -20.673742 0 1284800 -20.673742 -20.673742 0.00097684554 0.0017322097 0.0018796246 -0.00068129773 -20.673742 0 1284881 -20.673742 -20.673742 -0.002166539 -0.0042972084 -0.0016750651 -0.00052734354 -20.673742 0 Loop time of 2.29637 on 1 procs for 696 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6728676189 -20.6737421628 -20.6737421628 Force two-norm initial, final = 0.159412 6.43656e-06 Force max component initial, final = 0.152958 5.47852e-06 Final line search alpha, max atom move = 1 5.47852e-06 Iterations, force evaluations = 696 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6905 | 1.6905 | 1.6905 | 0.0 | 73.61 Neigh | 0.11579 | 0.11579 | 0.11579 | 0.0 | 5.04 Comm | 0.13988 | 0.13988 | 0.13988 | 0.0 | 6.09 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.04 Other | | 0.3492 | | | 15.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 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 : 1284881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284881 -20.684229 -20.684229 -42.300721 10.652672 -10.203741 -127.35109 -20.684229 0 1284900 -20.685105 -20.685105 -5.1056621 -1.5861341 -3.1719139 -10.558938 -20.685105 0 1285000 -20.685244 -20.685244 -0.79391703 0.55473955 -1.6399468 -1.2965438 -20.685244 0 1285100 -20.685245 -20.685245 -0.086157871 -0.24324628 0.22813933 -0.24336667 -20.685245 0 1285200 -20.685245 -20.685245 -0.12267167 0.22927921 -0.41657888 -0.18071534 -20.685245 0 1285300 -20.685245 -20.685245 1.4650826e-05 0.0018210074 0.037861883 -0.039638938 -20.685245 0 1285400 -20.685245 -20.685245 0.0061794711 0.021507304 0.017943922 -0.020912813 -20.685245 0 1285500 -20.685245 -20.685245 0.0022316262 0.0054204129 0.0023868828 -0.0011124171 -20.685245 0 1285600 -20.685245 -20.685245 3.0293341e-05 7.5548086e-05 3.840595e-05 -2.3074013e-05 -20.685245 0 1285659 -20.685245 -20.685245 1.3428804e-05 -1.8126561e-05 2.4118183e-05 3.429479e-05 -20.685245 0 Loop time of 2.48418 on 1 procs for 778 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6842294125 -20.6852453829 -20.6852453829 Force two-norm initial, final = 0.169345 5.9327e-08 Force max component initial, final = 0.162374 4.37282e-08 Final line search alpha, max atom move = 1 4.37282e-08 Iterations, force evaluations = 778 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0123 | 2.0123 | 2.0123 | 0.0 | 81.01 Neigh | 0.10505 | 0.10505 | 0.10505 | 0.0 | 4.23 Comm | 0.13399 | 0.13399 | 0.13399 | 0.0 | 5.39 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.04 Other | | 0.2316 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54465 ave 54465 max 54465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54465 Ave neighs/atom = 469.526 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 : 1285659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285659 -20.695946 -20.695946 -42.236505 10.06461 -10.114924 -126.6592 -20.695946 0 1285700 -20.696926 -20.696926 -4.2185227 0.63672228 -5.3948646 -7.8974258 -20.696926 0 1285800 -20.696969 -20.696969 -0.31177241 0.25399459 -0.92758527 -0.26172654 -20.696969 0 1285900 -20.69697 -20.69697 -0.16403965 -0.35491289 0.062039741 -0.19924581 -20.69697 0 1286000 -20.69697 -20.69697 -0.40775783 -0.10745817 -0.80902105 -0.30679426 -20.69697 0 1286100 -20.69697 -20.69697 -0.0093733289 -0.056686716 -0.017210214 0.045776943 -20.69697 0 1286200 -20.69697 -20.69697 -0.0014760433 -0.0029011396 -0.0012317474 -0.0002952428 -20.69697 0 1286300 -20.69697 -20.69697 -0.0030573216 -0.0014255003 -0.0060058652 -0.0017405993 -20.69697 0 1286400 -20.69697 -20.69697 -0.00042023027 -0.00029880098 -0.00053035965 -0.00043153017 -20.69697 0 1286478 -20.69697 -20.69697 -1.2700341e-06 -3.0303256e-06 -9.8031295e-07 2.005363e-07 -20.69697 0 Loop time of 2.69881 on 1 procs for 819 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6959463725 -20.6969701163 -20.6969701163 Force two-norm initial, final = 0.16848 1.66138e-08 Force max component initial, final = 0.161421 3.85985e-09 Final line search alpha, max atom move = 1 3.85985e-09 Iterations, force evaluations = 819 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1277 | 2.1277 | 2.1277 | 0.0 | 78.84 Neigh | 0.12916 | 0.12916 | 0.12916 | 0.0 | 4.79 Comm | 0.067607 | 0.067607 | 0.067607 | 0.0 | 2.51 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.04 Other | | 0.3732 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54477 ave 54477 max 54477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54477 Ave neighs/atom = 469.629 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 : 1286478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286478 -20.706822 -20.706822 -38.799807 7.6535766 -9.0125939 -115.0404 -20.706822 0 1286500 -20.70757 -20.70757 -1.0463334 -4.279857 2.0854604 -0.9446037 -20.70757 0 1286600 -20.707665 -20.707665 0.2304096 0.027365938 0.7270676 -0.063204748 -20.707665 0 1286700 -20.707666 -20.707666 0.09094321 0.28814645 -0.062492706 0.047175883 -20.707666 0 1286800 -20.707666 -20.707666 0.15611969 -0.030898008 0.042773676 0.45648341 -20.707666 0 1286900 -20.707666 -20.707666 -0.0023581996 -0.0063437604 0.0068926989 -0.0076235373 -20.707666 0 1287000 -20.707666 -20.707666 -3.9113022e-05 -5.8515029e-05 -4.7120658e-06 -5.4111972e-05 -20.707666 0 1287083 -20.707666 -20.707666 4.8470939e-06 2.5137481e-05 3.7053562e-06 -1.4301556e-05 -20.707666 0 Loop time of 1.95917 on 1 procs for 605 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7068215976 -20.7076662456 -20.7076662456 Force two-norm initial, final = 0.152883 3.72028e-08 Force max component initial, final = 0.146551 3.20065e-08 Final line search alpha, max atom move = 1 3.20065e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5782 | 1.5782 | 1.5782 | 0.0 | 80.55 Neigh | 0.053771 | 0.053771 | 0.053771 | 0.0 | 2.74 Comm | 0.080906 | 0.080906 | 0.080906 | 0.0 | 4.13 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.04 Other | | 0.2454 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54497 ave 54497 max 54497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54497 Ave neighs/atom = 469.802 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 : 1287083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287083 -20.715148 -20.715148 -29.017956 5.1285301 -6.7987652 -85.383634 -20.715148 0 1287100 -20.715557 -20.715557 -6.1559666 -1.7546385 -0.0032752581 -16.709986 -20.715557 0 1287200 -20.715622 -20.715622 -0.20577411 -0.063067582 -0.058722065 -0.49553269 -20.715622 0 1287300 -20.715622 -20.715622 0.08185301 -0.28193131 -0.22097892 0.74846926 -20.715622 0 1287400 -20.715622 -20.715622 0.012752314 0.077687132 -0.013991088 -0.025439101 -20.715622 0 1287500 -20.715622 -20.715622 0.0025187042 0.0092796819 -0.01189267 0.010169101 -20.715622 0 1287600 -20.715622 -20.715622 0.00077258621 -0.00029938697 0.00097598141 0.0016411642 -20.715622 0 1287700 -20.715622 -20.715622 3.3502904e-05 8.2133528e-05 0.00013626327 -0.00011788809 -20.715622 0 1287800 -20.715622 -20.715622 0.00015684465 4.9837537e-06 0.00019807232 0.00026747786 -20.715622 0 1287896 -20.715622 -20.715622 3.2837575e-05 1.3968662e-05 1.8342018e-05 6.6202044e-05 -20.715622 0 Loop time of 2.62598 on 1 procs for 813 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7151479441 -20.7156224169 -20.7156224169 Force two-norm initial, final = 0.113589 9.08379e-08 Force max component initial, final = 0.10873 8.43093e-08 Final line search alpha, max atom move = 1 8.43093e-08 Iterations, force evaluations = 813 1623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2143 | 2.2143 | 2.2143 | 0.0 | 84.32 Neigh | 0.079336 | 0.079336 | 0.079336 | 0.0 | 3.02 Comm | 0.098021 | 0.098021 | 0.098021 | 0.0 | 3.73 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.04 Other | | 0.2332 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54509 ave 54509 max 54509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54509 Ave neighs/atom = 469.905 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 : 1287896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287896 -20.719038 -20.719038 -13.125339 1.6212327 -2.4205625 -38.576686 -20.719038 0 1287900 -20.719103 -20.719103 9.9742865 13.323927 29.639925 -13.040992 -20.719103 0 1288000 -20.719145 -20.719145 -0.050454103 0.15966041 0.76078456 -1.0718073 -20.719145 0 1288100 -20.719145 -20.719145 0.097681683 -0.0083535272 0.26334943 0.038049143 -20.719145 0 1288200 -20.719146 -20.719146 -0.01547579 0.081339574 -0.056752162 -0.071014782 -20.719146 0 1288300 -20.719146 -20.719146 -0.022034482 0.026115077 -0.12584763 0.033629105 -20.719146 0 1288400 -20.719146 -20.719146 0.00038868722 -0.001380375 0.0037240588 -0.0011776221 -20.719146 0 1288461 -20.719146 -20.719146 -0.00010465098 -0.00018410394 0.00018155573 -0.00031140473 -20.719146 0 Loop time of 1.822 on 1 procs for 565 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7190380662 -20.7191458728 -20.7191458728 Force two-norm initial, final = 0.0515113 9.71304e-07 Force max component initial, final = 0.0491117 3.9646e-07 Final line search alpha, max atom move = 1 3.9646e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4878 | 1.4878 | 1.4878 | 0.0 | 81.66 Neigh | 0.028615 | 0.028615 | 0.028615 | 0.0 | 1.57 Comm | 0.078033 | 0.078033 | 0.078033 | 0.0 | 4.28 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.04 Other | | 0.2267 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54513 ave 54513 max 54513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54513 Ave neighs/atom = 469.94 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 : 1288461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288461 -20.717322 -20.717322 6.8551544 -2.7470247 3.0925593 20.219928 -20.717322 0 1288500 -20.717361 -20.717361 -0.19893445 -0.28367271 0.47256745 -0.78569808 -20.717361 0 1288600 -20.717362 -20.717362 -0.51276377 -0.41570823 -0.73267554 -0.38990754 -20.717362 0 1288700 -20.717363 -20.717363 0.26117246 -0.025689498 0.33663128 0.4725756 -20.717363 0 1288800 -20.717363 -20.717363 0.10945456 -0.051711364 0.032891705 0.34718335 -20.717363 0 1288900 -20.717363 -20.717363 0.0013437663 -0.035442167 0.16757812 -0.12810465 -20.717363 0 1289000 -20.717364 -20.717364 0.01733077 0.034773973 0.023747696 -0.0065293608 -20.717364 0 1289100 -20.717364 -20.717364 -0.014441374 -0.01982827 -0.0089593928 -0.014536459 -20.717364 0 1289169 -20.717364 -20.717364 -7.7902438e-05 -8.9643671e-05 -7.3957661e-05 -7.0105981e-05 -20.717364 0 Loop time of 2.26876 on 1 procs for 708 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7173224126 -20.7173635105 -20.7173635105 Force two-norm initial, final = 0.0280023 1.0711e-06 Force max component initial, final = 0.0257389 2.18726e-07 Final line search alpha, max atom move = 0.5 1.09363e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9554 | 1.9554 | 1.9554 | 0.0 | 86.19 Neigh | 0.026475 | 0.026475 | 0.026475 | 0.0 | 1.17 Comm | 0.069401 | 0.069401 | 0.069401 | 0.0 | 3.06 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.04 Other | | 0.2164 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54533 ave 54533 max 54533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54533 Ave neighs/atom = 470.112 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 : 1289169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289169 -20.710432 -20.710432 26.667267 -6.9036793 8.255496 78.649984 -20.710432 0 1289200 -20.710764 -20.710764 -1.3527497 -5.586883 3.7689063 -2.2402725 -20.710764 0 1289300 -20.710785 -20.710785 0.063214984 -0.085691783 0.38143073 -0.106094 -20.710785 0 1289400 -20.710786 -20.710786 0.065756853 0.18793195 -0.15644011 0.16577871 -20.710786 0 1289500 -20.710786 -20.710786 -0.025514028 -0.041342508 -0.01564082 -0.019558755 -20.710786 0 1289600 -20.710786 -20.710786 -0.0038606496 0.0039028585 -0.013863271 -0.0016215361 -20.710786 0 1289652 -20.710786 -20.710786 -0.0028706404 -0.0047305746 0.00015934238 -0.004040689 -20.710786 0 Loop time of 1.60881 on 1 procs for 483 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7104321843 -20.7107859116 -20.7107859116 Force two-norm initial, final = 0.105093 8.07766e-06 Force max component initial, final = 0.100123 6.0241e-06 Final line search alpha, max atom move = 1 6.0241e-06 Iterations, force evaluations = 483 965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2282 | 1.2282 | 1.2282 | 0.0 | 76.34 Neigh | 0.038005 | 0.038005 | 0.038005 | 0.0 | 2.36 Comm | 0.096304 | 0.096304 | 0.096304 | 0.0 | 5.99 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.04 Other | | 0.2456 | | | 15.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54509 ave 54509 max 54509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54509 Ave neighs/atom = 469.905 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 : 1289652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289652 -20.700176 -20.700176 41.001671 -10.444823 12.404402 121.04543 -20.700176 0 1289700 -20.700916 -20.700916 -6.2389905 -1.8368036 -5.0551478 -11.82502 -20.700916 0 1289800 -20.700961 -20.700961 -0.27322484 -0.22259717 -0.26314146 -0.3339359 -20.700961 0 1289900 -20.700961 -20.700961 -0.060823155 -0.076569745 -0.15257951 0.046679788 -20.700961 0 1290000 -20.700961 -20.700961 -7.4818443e-05 -0.00088974708 -0.0050138516 0.0056791433 -20.700961 0 1290100 -20.700961 -20.700961 -0.0033711928 0.00039796077 -0.011203033 0.00069149394 -20.700961 0 1290200 -20.700961 -20.700961 -0.00040724707 -0.00045943203 -0.00024899807 -0.00051331112 -20.700961 0 1290300 -20.700961 -20.700961 -7.2223425e-05 -0.00031995629 0.00040887116 -0.00030558515 -20.700961 0 1290334 -20.700961 -20.700961 -5.0306391e-05 0.00011496767 -0.00027716642 1.1279576e-05 -20.700961 0 Loop time of 2.30191 on 1 procs for 682 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7001756818 -20.7009612968 -20.7009612968 Force two-norm initial, final = 0.161548 3.88509e-07 Force max component initial, final = 0.154127 3.53009e-07 Final line search alpha, max atom move = 1 3.53009e-07 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9034 | 1.9034 | 1.9034 | 0.0 | 82.69 Neigh | 0.057742 | 0.057742 | 0.057742 | 0.0 | 2.51 Comm | 0.11198 | 0.11198 | 0.11198 | 0.0 | 4.86 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.04 Other | | 0.2278 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54483 ave 54483 max 54483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54483 Ave neighs/atom = 469.681 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 : 1290334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290334 -20.688588 -20.688588 48.201933 -13.134226 13.741353 143.99867 -20.688588 0 1290400 -20.68963 -20.68963 0.42164617 14.004369 2.2857446 -15.025175 -20.68963 0 1290500 -20.68965 -20.68965 -0.39120843 -0.95968503 1.1804527 -1.3943929 -20.68965 0 1290600 -20.689652 -20.689652 0.67406734 1.2526854 0.10059226 0.66892436 -20.689652 0 1290700 -20.689653 -20.689653 -0.00025780661 -0.15510533 0.035603684 0.11872823 -20.689653 0 1290800 -20.689653 -20.689653 0.028977305 -0.097988358 0.20909498 -0.024174708 -20.689653 0 1290900 -20.689653 -20.689653 -1.5698095e-05 0.0018636791 -0.0005829793 -0.0013277941 -20.689653 0 1291000 -20.689653 -20.689653 0.00012921113 0.00067994951 -0.00091206346 0.00061974734 -20.689653 0 1291060 -20.689653 -20.689653 -4.4096791e-07 -1.108896e-07 -9.9480581e-07 -2.1720831e-07 -20.689653 0 Loop time of 2.35157 on 1 procs for 726 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6885882368 -20.6896527559 -20.6896527559 Force two-norm initial, final = 0.191987 2.30769e-08 Force max component initial, final = 0.183415 5.63759e-09 Final line search alpha, max atom move = 0.5 2.8188e-09 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0201 | 2.0201 | 2.0201 | 0.0 | 85.90 Neigh | 0.044743 | 0.044743 | 0.044743 | 0.0 | 1.90 Comm | 0.071745 | 0.071745 | 0.071745 | 0.0 | 3.05 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.04 Other | | 0.2139 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54478 ave 54478 max 54478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54478 Ave neighs/atom = 469.638 Neighbor list builds = 29 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 : 1291060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291060 -20.677147 -20.677147 49.724953 -13.663439 13.831957 149.00634 -20.677147 0 1291100 -20.678208 -20.678208 1.5673696 1.984038 0.14322133 2.5748495 -20.678208 0 1291200 -20.678255 -20.678255 0.46563622 0.84789752 0.37356093 0.17545021 -20.678255 0 1291300 -20.678256 -20.678256 0.040820275 -0.059623895 0.23652989 -0.054445167 -20.678256 0 1291400 -20.678256 -20.678256 -0.019427609 0.0070105136 -0.090759031 0.025465692 -20.678256 0 1291500 -20.678256 -20.678256 -0.0026177469 0.00027522361 -0.0064737159 -0.0016547484 -20.678256 0 1291600 -20.678256 -20.678256 -0.0011547801 -0.0025742345 -0.00031609357 -0.00057401237 -20.678256 0 1291700 -20.678256 -20.678256 -4.1768039e-06 -2.5004805e-05 -1.6862762e-06 1.4160669e-05 -20.678256 0 1291800 -20.678256 -20.678256 -8.7616053e-08 -4.5796536e-08 -1.3183131e-07 -8.5220316e-08 -20.678256 0 1291900 -20.678256 -20.678256 1.6722766e-08 -9.5176428e-09 3.1444701e-08 2.8241242e-08 -20.678256 0 1291968 -20.678256 -20.678256 2.3413308e-09 3.4180525e-09 3.0121663e-10 3.3047232e-09 -20.678256 0 Loop time of 3.00233 on 1 procs for 908 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6771466848 -20.678256329 -20.678256329 Force two-norm initial, final = 0.1985 6.08458e-12 Force max component initial, final = 0.18987 4.35779e-12 Final line search alpha, max atom move = 1 4.35779e-12 Iterations, force evaluations = 908 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.495 | 2.495 | 2.495 | 0.0 | 83.10 Neigh | 0.073088 | 0.073088 | 0.073088 | 0.0 | 2.43 Comm | 0.098175 | 0.098175 | 0.098175 | 0.0 | 3.27 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.04 Other | | 0.3347 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54426 ave 54426 max 54426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54426 Ave neighs/atom = 469.19 Neighbor list builds = 31 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 : 1291968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291968 -20.684826 -20.684826 -26.714073 -5.3073388 4.0688771 -78.903757 -20.684826 0 1292000 -20.685177 -20.685177 -1.9060823 -1.8643949 -1.1239303 -2.7299217 -20.685177 0 1292100 -20.685198 -20.685198 -0.024708497 -0.071756638 0.036720332 -0.039089184 -20.685198 0 1292200 -20.685198 -20.685198 0.027154274 -0.12352293 0.12982573 0.07516002 -20.685198 0 1292300 -20.685198 -20.685198 0.0090240151 -0.02121004 -0.0021277564 0.050409842 -20.685198 0 1292400 -20.685198 -20.685198 0.0027214491 0.0024428115 0.0031260641 0.0025954716 -20.685198 0 1292500 -20.685198 -20.685198 -0.00038346682 -0.00042356507 -0.00050918208 -0.00021765332 -20.685198 0 1292517 -20.685198 -20.685198 -8.6147394e-05 -0.00052196737 -0.00044832287 0.00071184806 -20.685198 0 Loop time of 1.88608 on 1 procs for 549 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6848264184 -20.6851984583 -20.6851984583 Force two-norm initial, final = 0.104633 1.32369e-06 Force max component initial, final = 0.100585 9.07475e-07 Final line search alpha, max atom move = 1 9.07475e-07 Iterations, force evaluations = 549 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5876 | 1.5876 | 1.5876 | 0.0 | 84.18 Neigh | 0.040273 | 0.040273 | 0.040273 | 0.0 | 2.14 Comm | 0.07602 | 0.07602 | 0.07602 | 0.0 | 4.03 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.04 Other | | 0.1813 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54366 ave 54366 max 54366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54366 Ave neighs/atom = 468.672 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 : 1292517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292517 -20.673838 -20.673838 44.888735 -15.686972 15.058225 135.29495 -20.673838 0 1292600 -20.674752 -20.674752 0.61522288 0.97220809 0.55823866 0.31522191 -20.674752 0 1292700 -20.674764 -20.674764 -0.28570557 -0.31656967 -0.098775486 -0.44177154 -20.674764 0 1292800 -20.674764 -20.674764 -0.21629063 -0.34621065 0.12439791 -0.42705914 -20.674764 0 1292900 -20.674765 -20.674765 0.068979344 0.12612262 0.069353516 0.011461898 -20.674765 0 1293000 -20.674765 -20.674765 0.0055859596 0.0047815256 0.0054592931 0.0065170601 -20.674765 0 1293100 -20.674765 -20.674765 0.0003250839 0.0003993121 0.00027586461 0.00030007501 -20.674765 0 1293200 -20.674765 -20.674765 7.766312e-05 0.00016458656 0.00017706498 -0.00010866218 -20.674765 0 1293223 -20.674765 -20.674765 2.1039704e-08 2.8304929e-06 -2.4683595e-06 -2.9901426e-07 -20.674765 0 Loop time of 2.37272 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.673837542 -20.6747650516 -20.6747650516 Force two-norm initial, final = 0.181025 1.18878e-08 Force max component initial, final = 0.172427 3.6091e-09 Final line search alpha, max atom move = 0.5 1.80455e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9662 | 1.9662 | 1.9662 | 0.0 | 82.87 Neigh | 0.063738 | 0.063738 | 0.063738 | 0.0 | 2.69 Comm | 0.10192 | 0.10192 | 0.10192 | 0.0 | 4.30 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.04 Other | | 0.2398 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54361 ave 54361 max 54361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54361 Ave neighs/atom = 468.629 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 : 1293223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293223 -20.664727 -20.664727 40.696509 -13.740559 13.073034 122.75705 -20.664727 0 1293300 -20.665467 -20.665467 1.3864817 -1.8745833 2.6742957 3.3597327 -20.665467 0 1293400 -20.66548 -20.66548 -0.02815719 -0.061802205 0.23492619 -0.25759555 -20.66548 0 1293500 -20.66548 -20.66548 -0.0051670354 -0.013338157 -0.005227612 0.003064663 -20.66548 0 1293600 -20.66548 -20.66548 -0.0017502663 -0.0068970535 0.0011180648 0.00052818978 -20.66548 0 1293700 -20.66548 -20.66548 -1.924137e-06 7.4013452e-05 -6.6674464e-05 -1.3111399e-05 -20.66548 0 1293800 -20.66548 -20.66548 -2.8033371e-06 -6.2492e-06 1.5490798e-05 -1.765161e-05 -20.66548 0 1293804 -20.66548 -20.66548 -1.4365071e-05 -1.0015105e-05 -1.1128323e-05 -2.1951786e-05 -20.66548 0 Loop time of 1.96528 on 1 procs for 581 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6647272078 -20.6654803304 -20.6654803304 Force two-norm initial, final = 0.163971 3.44725e-08 Force max component initial, final = 0.156509 2.79867e-08 Final line search alpha, max atom move = 1 2.79867e-08 Iterations, force evaluations = 581 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5853 | 1.5853 | 1.5853 | 0.0 | 80.66 Neigh | 0.11574 | 0.11574 | 0.11574 | 0.0 | 5.89 Comm | 0.06567 | 0.06567 | 0.06567 | 0.0 | 3.34 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.04 Other | | 0.1978 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54329 ave 54329 max 54329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54329 Ave neighs/atom = 468.353 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 : 1293804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293804 -20.657114 -20.657114 34.030322 -12.077093 10.63785 103.53021 -20.657114 0 1293900 -20.657653 -20.657653 -1.6086961 -1.5441488 -0.699486 -2.5824536 -20.657653 0 1294000 -20.657655 -20.657655 0.68707432 1.2969576 0.2486713 0.51559406 -20.657655 0 1294100 -20.657656 -20.657656 -0.36704351 -0.48494038 -0.78033504 0.16414489 -20.657656 0 1294200 -20.657656 -20.657656 -0.061443638 -0.060179691 -0.063080848 -0.061070376 -20.657656 0 1294300 -20.657656 -20.657656 0.00035477855 0.00025544564 0.00015787749 0.00065101253 -20.657656 0 1294400 -20.657656 -20.657656 -3.7425894e-05 -3.2032899e-05 -1.3246339e-06 -7.8920149e-05 -20.657656 0 1294500 -20.657656 -20.657656 4.2118755e-07 -8.7148275e-07 1.0953081e-06 1.0397373e-06 -20.657656 0 1294510 -20.657656 -20.657656 2.187883e-09 -3.2574868e-07 1.9158347e-07 1.4072886e-07 -20.657656 0 Loop time of 2.30276 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.657113719 -20.6576560506 -20.6576560506 Force two-norm initial, final = 0.138321 2.82691e-09 Force max component initial, final = 0.132044 6.35327e-10 Final line search alpha, max atom move = 0.5 3.17664e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8609 | 1.8609 | 1.8609 | 0.0 | 80.81 Neigh | 0.083042 | 0.083042 | 0.083042 | 0.0 | 3.61 Comm | 0.068058 | 0.068058 | 0.068058 | 0.0 | 2.96 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.04 Other | | 0.2897 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54282 ave 54282 max 54282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54282 Ave neighs/atom = 467.948 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 : 1294510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294510 -20.65108 -20.65108 27.023794 -9.8299073 8.3623535 82.538936 -20.65108 0 1294600 -20.651422 -20.651422 -0.36558325 -2.8838188 2.3160423 -0.52897321 -20.651422 0 1294700 -20.651428 -20.651428 -0.51373613 0.4429408 -1.3521698 -0.63197938 -20.651428 0 1294800 -20.651429 -20.651429 0.28829189 0.04495947 0.51301762 0.3068986 -20.651429 0 1294900 -20.65143 -20.65143 0.007632457 -0.069917537 0.074984744 0.017830164 -20.65143 0 1295000 -20.65143 -20.65143 0.034029277 0.08493587 0.0012504176 0.015901543 -20.65143 0 1295100 -20.65143 -20.65143 0.0025372226 0.00088038843 -0.0015773779 0.0083086572 -20.65143 0 1295200 -20.65143 -20.65143 0.0022351173 0.0018616908 0.0030847491 0.0017589119 -20.65143 0 1295300 -20.65143 -20.65143 -2.4057744e-05 0.00033600717 -0.00034913577 -5.9044638e-05 -20.65143 0 1295400 -20.65143 -20.65143 -0.00027708179 -0.0005194825 0.00011960786 -0.00043137072 -20.65143 0 1295500 -20.65143 -20.65143 -4.4749547e-05 -6.9903648e-06 -9.8926394e-05 -2.8331883e-05 -20.65143 0 1295546 -20.65143 -20.65143 -0.0001224999 -4.0806868e-05 -0.00020172381 -0.00012496903 -20.65143 0 Loop time of 3.29907 on 1 procs for 1036 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6510801282 -20.6514296145 -20.6514296145 Force two-norm initial, final = 0.110277 3.14687e-07 Force max component initial, final = 0.105305 2.57423e-07 Final line search alpha, max atom move = 1 2.57423e-07 Iterations, force evaluations = 1036 2071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7442 | 2.7442 | 2.7442 | 0.0 | 83.18 Neigh | 0.046832 | 0.046832 | 0.046832 | 0.0 | 1.42 Comm | 0.13789 | 0.13789 | 0.13789 | 0.0 | 4.18 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.01 Modify | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 0.04 Other | | 0.3686 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54182 ave 54182 max 54182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54182 Ave neighs/atom = 467.086 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 : 1295546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295546 -20.646654 -20.646654 19.741997 -7.7177236 6.1063642 60.837351 -20.646654 0 1295600 -20.646837 -20.646837 -1.0058667 -2.5143549 -0.13796674 -0.36527844 -20.646837 0 1295700 -20.646842 -20.646842 -0.63113601 -1.0581011 0.17096783 -1.0062748 -20.646842 0 1295800 -20.646844 -20.646844 -0.66507651 -1.0173918 -0.143698 -0.83413978 -20.646844 0 1295900 -20.646845 -20.646845 -0.19035944 -0.31309049 0.0017378508 -0.25972568 -20.646845 0 1296000 -20.646845 -20.646845 0.0056748009 0.04220651 -0.095268038 0.070085931 -20.646845 0 1296100 -20.646845 -20.646845 0.0010815047 0.022128682 -0.016782122 -0.0021020459 -20.646845 0 1296200 -20.646845 -20.646845 -0.00038301992 0.0016681357 -0.00049145537 -0.0023257401 -20.646845 0 1296300 -20.646845 -20.646845 -5.1374464e-05 -0.00010011326 -0.00014443847 9.0428337e-05 -20.646845 0 1296400 -20.646845 -20.646845 -1.7330357e-05 4.2769629e-05 -7.3213908e-05 -2.1546791e-05 -20.646845 0 1296500 -20.646845 -20.646845 -2.438058e-05 -5.6729011e-06 -2.4704941e-05 -4.2763899e-05 -20.646845 0 1296600 -20.646845 -20.646845 -4.3849924e-07 -7.3446266e-06 -9.3397336e-07 6.9631022e-06 -20.646845 0 1296605 -20.646845 -20.646845 -8.6323837e-07 -9.5823197e-07 -6.558929e-07 -9.7559024e-07 -20.646845 0 Loop time of 3.46729 on 1 procs for 1059 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6466536724 -20.6468452377 -20.6468452377 Force two-norm initial, final = 0.0813296 2.32205e-09 Force max component initial, final = 0.0776375 1.24499e-09 Final line search alpha, max atom move = 1 1.24499e-09 Iterations, force evaluations = 1059 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.955 | 2.955 | 2.955 | 0.0 | 85.23 Neigh | 0.056471 | 0.056471 | 0.056471 | 0.0 | 1.63 Comm | 0.093219 | 0.093219 | 0.093219 | 0.0 | 2.69 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0012977 | 0.0012977 | 0.0012977 | 0.0 | 0.04 Other | | 0.361 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54189 ave 54189 max 54189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54189 Ave neighs/atom = 467.147 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 : 1296605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296605 -20.643828 -20.643828 12.954759 -4.7465549 3.9882427 39.622588 -20.643828 0 1296700 -20.643909 -20.643909 0.024029037 0.065655487 -0.020772826 0.027204451 -20.643909 0 1296800 -20.643909 -20.643909 -0.080546175 -0.046291371 -0.036448921 -0.15889823 -20.643909 0 1296900 -20.643909 -20.643909 -0.0019279021 -0.0081427262 -0.0045553557 0.0069143756 -20.643909 0 1297000 -20.643909 -20.643909 -0.0069490188 -0.0012904059 0.0017200678 -0.021276718 -20.643909 0 1297029 -20.643909 -20.643909 -0.00029665886 0.00098902056 -0.00088203957 -0.00099695759 -20.643909 0 Loop time of 1.41142 on 1 procs for 424 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6438277792 -20.643909083 -20.643909083 Force two-norm initial, final = 0.0528826 3.34226e-06 Force max component initial, final = 0.0505741 1.27251e-06 Final line search alpha, max atom move = 0.5 6.36254e-07 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1858 | 1.1858 | 1.1858 | 0.0 | 84.02 Neigh | 0.041384 | 0.041384 | 0.041384 | 0.0 | 2.93 Comm | 0.038445 | 0.038445 | 0.038445 | 0.0 | 2.72 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.04 Other | | 0.1451 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54121 ave 54121 max 54121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54121 Ave neighs/atom = 466.56 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297029 -20.642598 -20.642598 5.5052018 -2.0825241 1.7429253 16.855204 -20.642598 0 1297100 -20.642615 -20.642615 0.0026810462 0.0084324441 -0.0043931241 0.0040038187 -20.642615 0 1297200 -20.642615 -20.642615 0.0036223354 0.013607518 0.00058139489 -0.0033219061 -20.642615 0 1297300 -20.642615 -20.642615 0.00091658165 0.0016128243 -8.4883646e-05 0.0012218043 -20.642615 0 1297390 -20.642615 -20.642615 -2.5890723e-05 -2.5910401e-05 -3.1782298e-05 -1.9979469e-05 -20.642615 0 Loop time of 1.16309 on 1 procs for 361 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.642597658 -20.6426148927 -20.6426148927 Force two-norm initial, final = 0.0226291 6.24334e-07 Force max component initial, final = 0.0215167 1.47335e-07 Final line search alpha, max atom move = 0.5 7.36676e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99095 | 0.99095 | 0.99095 | 0.0 | 85.20 Neigh | 0.0038481 | 0.0038481 | 0.0038481 | 0.0 | 0.33 Comm | 0.057006 | 0.057006 | 0.057006 | 0.0 | 4.90 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.04 Other | | 0.1108 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54115 ave 54115 max 54115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54115 Ave neighs/atom = 466.509 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 : 1297390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297390 -20.642952 -20.642952 -1.2404052 1.057415 -0.45763975 -4.320991 -20.642952 0 1297400 -20.642954 -20.642954 -0.039564901 0.069627894 0.019726853 -0.20804945 -20.642954 0 1297500 -20.642955 -20.642955 -0.025506646 0.054324385 -0.17736267 0.046518349 -20.642955 0 1297600 -20.642955 -20.642955 0.04891286 0.024010222 0.00096081481 0.12176754 -20.642955 0 1297700 -20.642955 -20.642955 -0.00049274283 -0.00094945545 -0.026987369 0.026458596 -20.642955 0 1297800 -20.642955 -20.642955 0.0025972104 0.021561501 -0.044068442 0.030298572 -20.642955 0 1297900 -20.642955 -20.642955 -0.00031436814 -4.335213e-05 -0.00036278358 -0.00053696873 -20.642955 0 1298000 -20.642955 -20.642955 4.9109103e-06 7.3582728e-06 3.8596042e-06 3.514854e-06 -20.642955 0 1298100 -20.642955 -20.642955 -3.666337e-08 -3.8553826e-07 -1.0309732e-06 1.3065213e-06 -20.642955 0 1298200 -20.642955 -20.642955 -1.0390057e-08 -3.2700751e-08 -8.4780727e-09 1.0008653e-08 -20.642955 0 1298259 -20.642955 -20.642955 1.4359851e-08 1.2384136e-08 1.6559642e-08 1.4135775e-08 -20.642955 0 Loop time of 2.72236 on 1 procs for 869 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6429522417 -20.6429551482 -20.6429551482 Force two-norm initial, final = 0.00620369 3.28102e-11 Force max component initial, final = 0.00551631 2.11403e-11 Final line search alpha, max atom move = 1 2.11403e-11 Iterations, force evaluations = 869 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3156 | 2.3156 | 2.3156 | 0.0 | 85.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12546 | 0.12546 | 0.12546 | 0.0 | 4.61 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.04 Other | | 0.28 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54120 ave 54120 max 54120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54120 Ave neighs/atom = 466.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298259 -20.644894 -20.644894 -8.1344052 3.1131488 -2.4648344 -25.05153 -20.644894 0 1298300 -20.644928 -20.644928 -2.1871079 -3.8400251 1.6076773 -4.328976 -20.644928 0 1298400 -20.64493 -20.64493 -0.012853693 -0.081137612 0.12077237 -0.078195833 -20.64493 0 1298500 -20.64493 -20.64493 -0.13679679 -0.1922806 -0.063173549 -0.15493623 -20.64493 0 1298600 -20.64493 -20.64493 -0.0003463327 0.0031975209 0.049432247 -0.053668766 -20.64493 0 1298700 -20.64493 -20.64493 -0.00097230868 0.0007029003 -0.0002016765 -0.0034181498 -20.64493 0 1298800 -20.64493 -20.64493 0.00030978722 0.0026012825 0.0021956257 -0.0038675466 -20.64493 0 1298900 -20.64493 -20.64493 0.0014952378 0.0024266158 0.0029832926 -0.00092419501 -20.64493 0 1298965 -20.64493 -20.64493 -2.8642365e-07 -4.7387808e-06 4.9177373e-06 -1.0382274e-06 -20.64493 0 Loop time of 2.28465 on 1 procs for 706 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6448939764 -20.6449297646 -20.6449297646 Force two-norm initial, final = 0.0334947 1.67702e-07 Force max component initial, final = 0.0319811 3.96241e-08 Final line search alpha, max atom move = 0.5 1.9812e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0144 | 2.0144 | 2.0144 | 0.0 | 88.17 Neigh | 0.0086122 | 0.0086122 | 0.0086122 | 0.0 | 0.38 Comm | 0.041841 | 0.041841 | 0.041841 | 0.0 | 1.83 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.04 Other | | 0.2187 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54317 ave 54317 max 54317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54317 Ave neighs/atom = 468.25 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 : 1298965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298965 -20.648432 -20.648432 -14.773493 5.9859812 -4.6513643 -45.655097 -20.648432 0 1299000 -20.648534 -20.648534 1.1255624 -0.28586507 1.9339341 1.7286183 -20.648534 0 1299100 -20.648547 -20.648547 0.044067528 0.078194699 -0.015954542 0.069962426 -20.648547 0 1299200 -20.648547 -20.648547 0.002258598 -0.061627659 0.082345929 -0.013942475 -20.648547 0 1299300 -20.648547 -20.648547 0.00051002466 -0.011938844 -0.019246844 0.032715762 -20.648547 0 1299400 -20.648547 -20.648547 0.0086685318 0.0079905934 0.0077696027 0.010245399 -20.648547 0 1299500 -20.648547 -20.648547 0.00013339114 -0.0013390847 -0.00029006109 0.0020293192 -20.648547 0 1299600 -20.648547 -20.648547 -0.00079787837 -0.00083974558 -0.0011065726 -0.00044731694 -20.648547 0 1299700 -20.648547 -20.648547 -5.1129603e-06 -1.8922376e-05 -6.9270992e-06 1.0510595e-05 -20.648547 0 1299800 -20.648547 -20.648547 -2.3013234e-06 -2.9579588e-06 -2.730527e-06 -1.2154844e-06 -20.648547 0 1299900 -20.648547 -20.648547 -2.863722e-06 -4.5747069e-06 -2.9879378e-06 -1.0285214e-06 -20.648547 0 1300000 -20.648547 -20.648547 -7.1907647e-08 -1.1930475e-07 -7.8493837e-08 -1.7924355e-08 -20.648547 0 1300025 -20.648547 -20.648547 -1.9834114e-10 -1.3578542e-08 -1.3061416e-08 2.6044934e-08 -20.648547 0 Loop time of 3.50642 on 1 procs for 1060 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6484320012 -20.648547421 -20.648547421 Force two-norm initial, final = 0.0610072 8.67903e-11 Force max component initial, final = 0.0582789 3.32466e-11 Final line search alpha, max atom move = 0.5 1.66233e-11 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8812 | 2.8812 | 2.8812 | 0.0 | 82.17 Neigh | 0.027699 | 0.027699 | 0.027699 | 0.0 | 0.79 Comm | 0.18752 | 0.18752 | 0.18752 | 0.0 | 5.35 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.0013535 | 0.0013535 | 0.0013535 | 0.0 | 0.04 Other | | 0.4083 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54323 ave 54323 max 54323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54323 Ave neighs/atom = 468.302 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300025 -20.653572 -20.653572 -20.853849 7.6446904 -6.27918 -63.927057 -20.653572 0 1300100 -20.653805 -20.653805 -3.0668002 1.3173845 -5.2431689 -5.2746164 -20.653805 0 1300200 -20.653808 -20.653808 0.1090331 0.13150542 0.12179121 0.07380267 -20.653808 0 1300300 -20.653808 -20.653808 0.002034076 -0.020002571 -0.025569308 0.051674107 -20.653808 0 1300400 -20.653808 -20.653808 -0.0041602223 -0.0036141659 -0.0061974588 -0.002669042 -20.653808 0 1300500 -20.653808 -20.653808 1.1894844e-05 6.5359599e-05 -1.8676294e-05 -1.0998775e-05 -20.653808 0 1300560 -20.653808 -20.653808 -3.5753571e-06 -5.3674499e-06 -7.3163646e-06 1.9577432e-06 -20.653808 0 Loop time of 1.7092 on 1 procs for 535 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6535718604 -20.6538078292 -20.6538078292 Force two-norm initial, final = 0.0853672 1.61745e-08 Force max component initial, final = 0.0815904 9.33604e-09 Final line search alpha, max atom move = 1 9.33604e-09 Iterations, force evaluations = 535 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4655 | 1.4655 | 1.4655 | 0.0 | 85.74 Neigh | 0.018994 | 0.018994 | 0.018994 | 0.0 | 1.11 Comm | 0.063684 | 0.063684 | 0.063684 | 0.0 | 3.73 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.04 Other | | 0.1603 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54318 ave 54318 max 54318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54318 Ave neighs/atom = 468.259 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300560 -20.660309 -20.660309 -26.684413 9.4664914 -7.9395719 -81.580159 -20.660309 0 1300600 -20.660677 -20.660677 2.0315045 5.6206127 -0.25137183 0.72527263 -20.660677 0 1300700 -20.660699 -20.660699 -0.56621745 -0.44307216 -0.2147091 -1.0408711 -20.660699 0 1300800 -20.6607 -20.6607 0.072811664 0.28956488 0.047669516 -0.11879941 -20.6607 0 1300900 -20.6607 -20.6607 0.0051838358 0.014458239 -0.013066439 0.014159708 -20.6607 0 1301000 -20.6607 -20.6607 0.00019989926 0.00019837453 0.00020586158 0.00019546166 -20.6607 0 1301097 -20.6607 -20.6607 0.00015805652 0.00015704968 0.00012849551 0.00018862438 -20.6607 0 Loop time of 1.79057 on 1 procs for 537 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6603090453 -20.6607004711 -20.6607004711 Force two-norm initial, final = 0.108918 3.56216e-07 Force max component initial, final = 0.104098 2.40692e-07 Final line search alpha, max atom move = 1 2.40692e-07 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4595 | 1.4595 | 1.4595 | 0.0 | 81.51 Neigh | 0.037779 | 0.037779 | 0.037779 | 0.0 | 2.11 Comm | 0.081622 | 0.081622 | 0.081622 | 0.0 | 4.56 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.04 Other | | 0.2108 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54347 ave 54347 max 54347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54347 Ave neighs/atom = 468.509 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 : 1301097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301097 -20.668579 -20.668579 -32.293015 11.102602 -10.061138 -97.920508 -20.668579 0 1301100 -20.66865 -20.66865 10.873862 -58.765564 -2.6432459 94.030396 -20.66865 0 1301200 -20.66915 -20.66915 -0.16770918 -0.057067604 -0.27535463 -0.1707053 -20.66915 0 1301300 -20.669151 -20.669151 -0.10160986 -0.070743813 -0.13715929 -0.096926465 -20.669151 0 1301400 -20.669151 -20.669151 -0.1869037 -0.032467828 -0.32183063 -0.20641263 -20.669151 0 1301500 -20.669151 -20.669151 0.067911377 0.093095788 0.17373248 -0.06309414 -20.669151 0 1301592 -20.669151 -20.669151 -2.1055283e-05 -7.4199045e-07 5.0824251e-05 -0.00011324811 -20.669151 0 Loop time of 1.62933 on 1 procs for 495 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6685787181 -20.6691512945 -20.6691512945 Force two-norm initial, final = 0.130751 8.88649e-07 Force max component initial, final = 0.124914 1.77827e-07 Final line search alpha, max atom move = 1 1.77827e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.35 | 1.35 | 1.35 | 0.0 | 82.85 Neigh | 0.046271 | 0.046271 | 0.046271 | 0.0 | 2.84 Comm | 0.054272 | 0.054272 | 0.054272 | 0.0 | 3.33 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.04 Other | | 0.1781 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54433 ave 54433 max 54433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54433 Ave neighs/atom = 469.25 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 : 1301592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301592 -20.67821 -20.67821 -36.630948 12.459921 -11.30144 -111.05132 -20.67821 0 1301600 -20.678725 -20.678725 18.500145 1.2572447 43.804295 10.438894 -20.678725 0 1301700 -20.678954 -20.678954 0.15924538 0.13555509 0.13075482 0.21142623 -20.678954 0 1301800 -20.678959 -20.678959 -0.074216332 0.10839562 -0.28240865 -0.048635967 -20.678959 0 1301900 -20.67896 -20.67896 0.010942664 0.024447535 -0.0014566074 0.0098370627 -20.67896 0 1302000 -20.67896 -20.67896 -0.00040401577 2.6634427e-05 -0.0008661036 -0.00037257815 -20.67896 0 1302100 -20.67896 -20.67896 -0.00043150453 -0.0010697951 0.00069079363 -0.00091551212 -20.67896 0 1302200 -20.67896 -20.67896 -0.00010000278 -4.6074795e-05 -0.00026239402 8.4604728e-06 -20.67896 0 1302298 -20.67896 -20.67896 -1.6000881e-08 1.5525375e-07 -3.5616278e-08 -1.6764011e-07 -20.67896 0 Loop time of 2.35012 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6782096828 -20.6789595156 -20.6789595156 Force two-norm initial, final = 0.148267 1.42958e-08 Force max component initial, final = 0.141617 3.03824e-09 Final line search alpha, max atom move = 0.5 1.51912e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9425 | 1.9425 | 1.9425 | 0.0 | 82.66 Neigh | 0.031722 | 0.031722 | 0.031722 | 0.0 | 1.35 Comm | 0.069873 | 0.069873 | 0.069873 | 0.0 | 2.97 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.04 Other | | 0.3049 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54421 ave 54421 max 54421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54421 Ave neighs/atom = 469.147 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 : 1302298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302298 -20.688831 -20.688831 -39.413516 13.095438 -12.825264 -118.51072 -20.688831 0 1302300 -20.688879 -20.688879 -17.361239 -27.477258 -24.015098 -0.59136224 -20.688879 0 1302400 -20.689703 -20.689703 -0.98421777 1.3990892 -2.4125073 -1.9392352 -20.689703 0 1302500 -20.689705 -20.689705 0.043278485 -0.062390595 0.10256773 0.089658315 -20.689705 0 1302600 -20.689706 -20.689706 0.10858769 0.097072529 0.15882834 0.069862191 -20.689706 0 1302700 -20.689706 -20.689706 0.0006452612 -0.0095948003 -0.010152006 0.02168259 -20.689706 0 1302800 -20.689706 -20.689706 -1.030229e-05 -7.0523856e-05 -0.00021304614 0.00025266312 -20.689706 0 1302900 -20.689706 -20.689706 -1.6788119e-06 -6.3332384e-07 -2.3410864e-06 -2.0620255e-06 -20.689706 0 1303000 -20.689706 -20.689706 3.7292226e-09 1.9295816e-08 -3.9493115e-08 3.1384967e-08 -20.689706 0 1303004 -20.689706 -20.689706 -9.554476e-10 -2.810196e-09 -8.7821387e-10 8.2206709e-10 -20.689706 0 Loop time of 2.28522 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6888306356 -20.6897057794 -20.6897057794 Force two-norm initial, final = 0.158379 5.24212e-11 Force max component initial, final = 0.151072 1.20635e-11 Final line search alpha, max atom move = 0.5 6.03177e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8897 | 1.8897 | 1.8897 | 0.0 | 82.69 Neigh | 0.080442 | 0.080442 | 0.080442 | 0.0 | 3.52 Comm | 0.070654 | 0.070654 | 0.070654 | 0.0 | 3.09 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.04 Other | | 0.2433 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54433 ave 54433 max 54433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54433 Ave neighs/atom = 469.25 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 : 1303004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303004 -20.699726 -20.699726 -39.999667 12.871365 -14.285498 -118.58487 -20.699726 0 1303100 -20.700604 -20.700604 0.20963472 -0.32812318 -0.21019051 1.1672178 -20.700604 0 1303200 -20.700612 -20.700612 -0.03738708 0.057945616 -0.18041928 0.010312422 -20.700612 0 1303300 -20.700612 -20.700612 -0.00057354305 -0.0017094742 0.00017218514 -0.00018334006 -20.700612 0 1303387 -20.700612 -20.700612 -1.8476531e-07 8.7360849e-07 -1.3361426e-07 -1.2942902e-06 -20.700612 0 Loop time of 1.35758 on 1 procs for 383 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6997259451 -20.700612016 -20.700612016 Force two-norm initial, final = 0.158674 1.49261e-08 Force max component initial, final = 0.151106 3.62544e-09 Final line search alpha, max atom move = 0.5 1.81272e-09 Iterations, force evaluations = 383 765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.023 | 1.023 | 1.023 | 0.0 | 75.35 Neigh | 0.076144 | 0.076144 | 0.076144 | 0.0 | 5.61 Comm | 0.054054 | 0.054054 | 0.054054 | 0.0 | 3.98 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.03 Other | | 0.2038 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54441 ave 54441 max 54441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54441 Ave neighs/atom = 469.319 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303387 -20.709705 -20.709705 -35.635279 12.365169 -14.007544 -105.26346 -20.709705 0 1303400 -20.710277 -20.710277 8.6329242 -4.3117681 21.373562 8.8369783 -20.710277 0 1303500 -20.710412 -20.710412 -1.2382328 -0.84134518 -4.5210021 1.647649 -20.710412 0 1303600 -20.710415 -20.710415 0.24671104 0.28933686 0.10130189 0.34949437 -20.710415 0 1303700 -20.710415 -20.710415 0.025590208 0.066518754 0.23572254 -0.22547067 -20.710415 0 1303800 -20.710415 -20.710415 -0.13823862 -0.066017246 -0.21257732 -0.13612128 -20.710415 0 1303900 -20.710415 -20.710415 -0.005808983 -0.0033533526 -0.0086504817 -0.0054231147 -20.710415 0 1304000 -20.710415 -20.710415 0.00083844861 0.0012631075 0.00020907712 0.0010431612 -20.710415 0 1304093 -20.710415 -20.710415 1.7917973e-09 -1.4289272e-07 3.8451652e-08 1.0981646e-07 -20.710415 0 Loop time of 2.33228 on 1 procs for 706 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.709704732 -20.7104149609 -20.7104149609 Force two-norm initial, final = 0.141294 9.14227e-09 Force max component initial, final = 0.134079 2.68594e-09 Final line search alpha, max atom move = 0.5 1.34297e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9146 | 1.9146 | 1.9146 | 0.0 | 82.09 Neigh | 0.062882 | 0.062882 | 0.062882 | 0.0 | 2.70 Comm | 0.099148 | 0.099148 | 0.099148 | 0.0 | 4.25 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.04 Other | | 0.2546 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54469 ave 54469 max 54469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54469 Ave neighs/atom = 469.56 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 : 1304093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304093 -20.717045 -20.717045 -25.903076 10.518287 -11.988165 -76.239351 -20.717045 0 1304100 -20.7173 -20.7173 -7.8185366 -11.808032 -3.7851369 -7.8624405 -20.7173 0 1304200 -20.717415 -20.717415 -1.6731767 0.6882592 -5.3877186 -0.32007063 -20.717415 0 1304300 -20.717418 -20.717418 0.16601171 0.806878 0.43246232 -0.74130519 -20.717418 0 1304400 -20.717419 -20.717419 -0.028670082 -0.46348232 -0.068316933 0.445789 -20.717419 0 1304500 -20.717419 -20.717419 0.019457974 0.0080644471 0.01083738 0.039472096 -20.717419 0 1304600 -20.717419 -20.717419 -0.0073383016 -0.026908706 -0.0023917782 0.0072855797 -20.717419 0 1304700 -20.717419 -20.717419 -4.2242385e-05 -8.2785103e-05 7.0315271e-06 -5.097358e-05 -20.717419 0 1304800 -20.717419 -20.717419 7.0986817e-07 7.1712172e-07 6.5967987e-07 7.5280293e-07 -20.717419 0 1304803 -20.717419 -20.717419 5.6252587e-09 5.562787e-08 -4.0916701e-08 2.1646068e-09 -20.717419 0 Loop time of 2.31095 on 1 procs for 710 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7170450271 -20.7174189097 -20.7174189097 Force two-norm initial, final = 0.102956 1.75788e-09 Force max component initial, final = 0.0970765 3.44114e-10 Final line search alpha, max atom move = 0.5 1.72057e-10 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8404 | 1.8404 | 1.8404 | 0.0 | 79.64 Neigh | 0.076859 | 0.076859 | 0.076859 | 0.0 | 3.33 Comm | 0.087513 | 0.087513 | 0.087513 | 0.0 | 3.79 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.04 Other | | 0.3051 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54509 ave 54509 max 54509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54509 Ave neighs/atom = 469.905 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304803 -20.719877 -20.719877 -9.1656635 8.2365212 -7.8561954 -27.877316 -20.719877 0 1304900 -20.719939 -20.719939 0.59740034 0.50144458 1.9407996 -0.65004313 -20.719939 0 1305000 -20.719941 -20.719941 0.18176289 0.30314875 0.47938882 -0.23724891 -20.719941 0 1305100 -20.719941 -20.719941 0.21600594 0.17628079 0.5295498 -0.057812773 -20.719941 0 1305200 -20.719941 -20.719941 -0.1042289 -0.14842362 -0.0086967704 -0.1555663 -20.719941 0 1305300 -20.719941 -20.719941 0.012209545 0.014818593 0.0041443029 0.017665741 -20.719941 0 1305400 -20.719941 -20.719941 -0.010747114 -0.010713861 -0.010786509 -0.010740972 -20.719941 0 1305500 -20.719941 -20.719941 0.0026087712 0.0020878042 0.004292712 0.0014457973 -20.719941 0 1305600 -20.719941 -20.719941 -4.7156535e-05 -0.00023150863 0.0002920901 -0.00020205108 -20.719941 0 1305700 -20.719941 -20.719941 -2.0706521e-05 -6.2360634e-05 3.5004067e-05 -3.4762997e-05 -20.719941 0 1305800 -20.719941 -20.719941 2.5206973e-06 5.0629546e-05 -4.3465302e-05 3.9784786e-07 -20.719941 0 1305860 -20.719941 -20.719941 -5.7902668e-09 -7.8448216e-07 -6.6682723e-07 1.4339386e-06 -20.719941 0 Loop time of 3.45068 on 1 procs for 1057 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7198765637 -20.7199411657 -20.7199411657 Force two-norm initial, final = 0.0400753 9.56929e-09 Force max component initial, final = 0.0354882 2.15196e-09 Final line search alpha, max atom move = 0.5 1.07598e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8954 | 2.8954 | 2.8954 | 0.0 | 83.91 Neigh | 0.019785 | 0.019785 | 0.019785 | 0.0 | 0.57 Comm | 0.10581 | 0.10581 | 0.10581 | 0.0 | 3.07 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.01 Modify | 0.001302 | 0.001302 | 0.001302 | 0.0 | 0.04 Other | | 0.4281 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54505 ave 54505 max 54505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54505 Ave neighs/atom = 469.871 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 : 1305860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305860 -20.71707 -20.71707 11.27546 4.5337387 -2.5095617 31.802203 -20.71707 0 1305900 -20.717141 -20.717141 -2.4458985 -2.0221984 0.88702216 -6.2025193 -20.717141 0 1306000 -20.717145 -20.717145 0.81652934 0.18116192 0.79809146 1.4703346 -20.717145 0 1306100 -20.717145 -20.717145 -0.59684151 -1.0651345 -0.70587568 -0.019514389 -20.717145 0 1306200 -20.717146 -20.717146 -0.18741943 -0.22096137 -0.34932494 0.0080280226 -20.717146 0 1306300 -20.717146 -20.717146 -0.01214097 -0.013199258 -0.0022693522 -0.020954298 -20.717146 0 1306400 -20.717146 -20.717146 -0.0079200755 -0.0097684649 -0.0037530001 -0.010238761 -20.717146 0 1306500 -20.717146 -20.717146 -5.2457343e-05 -0.00013045069 -0.00011035714 8.3435803e-05 -20.717146 0 1306600 -20.717146 -20.717146 -0.00015772946 -0.00032483574 -0.00011310527 -3.5247376e-05 -20.717146 0 1306700 -20.717146 -20.717146 5.2784099e-06 4.7343753e-06 1.8915699e-06 9.2092845e-06 -20.717146 0 1306800 -20.717146 -20.717146 -6.5283918e-09 6.4920654e-08 -2.4060626e-08 -6.0445204e-08 -20.717146 0 1306893 -20.717146 -20.717146 -2.6415408e-09 -2.1389687e-09 -3.5844522e-09 -2.2012014e-09 -20.717146 0 Loop time of 3.32871 on 1 procs for 1033 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7170699353 -20.7171456184 -20.7171456184 Force two-norm initial, final = 0.0430796 6.93864e-12 Force max component initial, final = 0.0404814 4.56317e-12 Final line search alpha, max atom move = 1 4.56317e-12 Iterations, force evaluations = 1033 2065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8399 | 2.8399 | 2.8399 | 0.0 | 85.31 Neigh | 0.0098417 | 0.0098417 | 0.0098417 | 0.0 | 0.30 Comm | 0.073161 | 0.073161 | 0.073161 | 0.0 | 2.20 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0012329 | 0.0012329 | 0.0012329 | 0.0 | 0.04 Other | | 0.4044 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54521 ave 54521 max 54521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54521 Ave neighs/atom = 470.009 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 : 1306893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306893 -20.709115 -20.709115 31.139947 -0.23756757 3.0649087 90.592501 -20.709115 0 1306900 -20.709422 -20.709422 3.7605976 3.245328 4.9167429 3.1197221 -20.709422 0 1307000 -20.709575 -20.709575 -0.25055626 -0.63569298 0.055051235 -0.17102703 -20.709575 0 1307100 -20.709576 -20.709576 -0.056254004 0.16936016 -0.13635066 -0.20177151 -20.709576 0 1307200 -20.709576 -20.709576 0.0027004756 -0.015245041 0.031394634 -0.0080481671 -20.709576 0 1307300 -20.709576 -20.709576 -0.0089930018 -0.0064471633 -0.023017737 0.0024858951 -20.709576 0 1307400 -20.709576 -20.709576 -0.13568698 -0.11001449 -0.17960568 -0.11744076 -20.709576 0 1307500 -20.709576 -20.709576 -0.0006997276 0.0089181598 -0.012541143 0.0015238001 -20.709576 0 1307599 -20.709576 -20.709576 1.3719654e-05 8.1474868e-07 7.8659535e-05 -3.8315323e-05 -20.709576 0 Loop time of 2.23283 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7091150389 -20.7095760913 -20.7095760913 Force two-norm initial, final = 0.120063 3.9704e-07 Force max component initial, final = 0.115327 1.00159e-07 Final line search alpha, max atom move = 0.5 5.00793e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.773 | 1.773 | 1.773 | 0.0 | 79.40 Neigh | 0.070337 | 0.070337 | 0.070337 | 0.0 | 3.15 Comm | 0.088483 | 0.088483 | 0.088483 | 0.0 | 3.96 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.04 Other | | 0.3001 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54509 ave 54509 max 54509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54509 Ave neighs/atom = 469.905 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 : 1307599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307599 -20.697866 -20.697866 45.549484 -4.4376385 7.2095007 133.87659 -20.697866 0 1307600 -20.697914 -20.697914 -28.936575 -35.900496 -31.790606 -19.118622 -20.697914 0 1307700 -20.698809 -20.698809 -1.0580698 -0.67395065 -1.3850824 -1.1151764 -20.698809 0 1307800 -20.698812 -20.698812 0.072162406 0.018152899 0.29233509 -0.09400077 -20.698812 0 1307900 -20.698812 -20.698812 -0.0020076619 -0.011221991 -0.016405924 0.021604929 -20.698812 0 1308000 -20.698812 -20.698812 -0.0005108592 6.8656414e-05 -0.00076099661 -0.00084023739 -20.698812 0 1308100 -20.698812 -20.698812 -0.00010323466 1.9407325e-05 -0.00025975069 -6.9360626e-05 -20.698812 0 1308200 -20.698812 -20.698812 -3.14789e-05 4.5222517e-06 -8.2268488e-05 -1.6690462e-05 -20.698812 0 1308300 -20.698812 -20.698812 -7.296236e-07 3.8961954e-07 -1.2270031e-06 -1.3514872e-06 -20.698812 0 1308305 -20.698812 -20.698812 2.2277412e-09 3.3657995e-09 -1.9157889e-09 5.2332129e-09 -20.698812 0 Loop time of 2.3322 on 1 procs for 706 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6978661201 -20.6988122073 -20.6988122073 Force two-norm initial, final = 0.177494 3.53647e-10 Force max component initial, final = 0.170472 8.54764e-11 Final line search alpha, max atom move = 0.5 4.27382e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.988 | 1.988 | 1.988 | 0.0 | 85.24 Neigh | 0.090466 | 0.090466 | 0.090466 | 0.0 | 3.88 Comm | 0.043377 | 0.043377 | 0.043377 | 0.0 | 1.86 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.03 Other | | 0.2094 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54503 ave 54503 max 54503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54503 Ave neighs/atom = 469.853 Neighbor list builds = 39 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 : 1308305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308305 -20.685384 -20.685384 52.396779 -8.898936 9.4862415 156.60303 -20.685384 0 1308400 -20.686623 -20.686623 0.29273712 0.92994288 -0.94168648 0.88995496 -20.686623 0 1308500 -20.686627 -20.686627 -0.7023804 -1.1868186 -0.46347151 -0.45685113 -20.686627 0 1308600 -20.686627 -20.686627 -0.013336482 -0.00057547003 0.0081982827 -0.047632258 -20.686627 0 1308700 -20.686627 -20.686627 -4.2438516e-05 -0.00029934934 -0.00092722804 0.0010992618 -20.686627 0 1308800 -20.686627 -20.686627 0.00078517809 0.0004155337 0.0010368558 0.00090314472 -20.686627 0 1308900 -20.686627 -20.686627 -6.5755837e-06 1.1864588e-05 2.5307158e-06 -3.4122055e-05 -20.686627 0 1308920 -20.686627 -20.686627 2.7216291e-05 1.8725134e-05 3.3262846e-05 2.9660893e-05 -20.686627 0 Loop time of 2.13382 on 1 procs for 615 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6853836064 -20.6866269253 -20.6866269253 Force two-norm initial, final = 0.20778 6.23207e-08 Force max component initial, final = 0.199485 4.23869e-08 Final line search alpha, max atom move = 1 4.23869e-08 Iterations, force evaluations = 615 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8126 | 1.8126 | 1.8126 | 0.0 | 84.94 Neigh | 0.097898 | 0.097898 | 0.097898 | 0.0 | 4.59 Comm | 0.0916 | 0.0916 | 0.0916 | 0.0 | 4.29 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.03 Other | | 0.1309 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54501 ave 54501 max 54501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54501 Ave neighs/atom = 469.836 Neighbor list builds = 37 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 : 1308920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308920 -20.673126 -20.673126 53.377624 -10.873538 10.149101 160.85731 -20.673126 0 1309000 -20.6744 -20.6744 0.97188499 -1.8224792 13.327033 -8.5888992 -20.6744 0 1309100 -20.674413 -20.674413 -0.41604296 -0.69833329 -0.095730775 -0.45406481 -20.674413 0 1309200 -20.674413 -20.674413 0.0018664262 -0.018725773 0.018166796 0.0061582559 -20.674413 0 1309300 -20.674413 -20.674413 0.00084921614 -0.00017077017 0.0045053459 -0.0017869273 -20.674413 0 1309400 -20.674413 -20.674413 -0.00084857053 0.0023023654 -0.0019299721 -0.0029181049 -20.674413 0 1309500 -20.674413 -20.674413 -0.00096353267 -0.0012924425 -0.00024094833 -0.0013572072 -20.674413 0 1309563 -20.674413 -20.674413 -0.00024359478 -0.00014580868 -0.00035817058 -0.00022680507 -20.674413 0 Loop time of 2.02067 on 1 procs for 643 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6731260562 -20.6744126685 -20.6744126685 Force two-norm initial, final = 0.213498 5.73594e-07 Force max component initial, final = 0.204994 4.56628e-07 Final line search alpha, max atom move = 1 4.56628e-07 Iterations, force evaluations = 643 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.657 | 1.657 | 1.657 | 0.0 | 82.00 Neigh | 0.077323 | 0.077323 | 0.077323 | 0.0 | 3.83 Comm | 0.074378 | 0.074378 | 0.074378 | 0.0 | 3.68 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.04 Other | | 0.2111 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54406 ave 54406 max 54406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54406 Ave neighs/atom = 469.017 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 : 1309563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309563 -20.661921 -20.661921 49.925982 -12.322816 10.009897 152.09087 -20.661921 0 1309600 -20.663002 -20.663002 -7.3128197 -3.5552689 -6.3099971 -12.073193 -20.663002 0 1309700 -20.663059 -20.663059 -1.9660569 -4.9448593 -1.7484957 0.79518429 -20.663059 0 1309800 -20.663061 -20.663061 0.014916195 0.0024382342 0.0063004243 0.036009926 -20.663061 0 1309900 -20.663061 -20.663061 -0.066098161 0.00045644788 -0.12694804 -0.071802887 -20.663061 0 1310000 -20.663061 -20.663061 0.016782136 0.016404894 0.012631477 0.021310037 -20.663061 0 1310048 -20.663061 -20.663061 -0.003613884 -0.0054071175 -0.00065313011 -0.0047814044 -20.663061 0 Loop time of 1.53588 on 1 procs for 485 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6619212453 -20.6630607703 -20.6630607703 Force two-norm initial, final = 0.202019 1.16607e-05 Force max component initial, final = 0.193911 6.89763e-06 Final line search alpha, max atom move = 1 6.89763e-06 Iterations, force evaluations = 485 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2715 | 1.2715 | 1.2715 | 0.0 | 82.78 Neigh | 0.071809 | 0.071809 | 0.071809 | 0.0 | 4.68 Comm | 0.03757 | 0.03757 | 0.03757 | 0.0 | 2.45 Output | 0.0153 | 0.0153 | 0.0153 | 0.0 | 1.00 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.04 Other | | 0.1392 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54343 ave 54343 max 54343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54343 Ave neighs/atom = 468.474 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 : 1310048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310048 -20.652138 -20.652138 44.775618 -11.480479 8.8701745 136.93716 -20.652138 0 1310100 -20.653022 -20.653022 5.3353967 8.0089404 2.226069 5.7711807 -20.653022 0 1310200 -20.653052 -20.653052 0.17597824 0.092081821 0.081181243 0.35467167 -20.653052 0 1310300 -20.653052 -20.653052 -0.19696591 -0.28527176 -0.32333474 0.017708778 -20.653052 0 1310400 -20.653052 -20.653052 0.041211302 0.058634167 0.066491672 -0.0014919333 -20.653052 0 1310500 -20.653052 -20.653052 -0.012856087 -0.09102868 0.05634711 -0.0038866909 -20.653052 0 1310600 -20.653052 -20.653052 0.0012805751 -0.0031284476 0.0073977407 -0.00042756767 -20.653052 0 1310700 -20.653052 -20.653052 0.0020733372 0.0031946179 0.0032869036 -0.00026150992 -20.653052 0 1310754 -20.653052 -20.653052 -7.4270245e-06 -9.4784251e-05 8.0783158e-05 -8.2799803e-06 -20.653052 0 Loop time of 2.36861 on 1 procs for 706 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6521377918 -20.6530522066 -20.6530522066 Force two-norm initial, final = 0.181777 7.88554e-07 Force max component initial, final = 0.174669 1.67718e-07 Final line search alpha, max atom move = 0.5 8.38591e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.939 | 1.939 | 1.939 | 0.0 | 81.86 Neigh | 0.12901 | 0.12901 | 0.12901 | 0.0 | 5.45 Comm | 0.059936 | 0.059936 | 0.059936 | 0.0 | 2.53 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.04 Other | | 0.2396 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54274 ave 54274 max 54274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54274 Ave neighs/atom = 467.879 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 : 1310754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310754 -20.643938 -20.643938 37.29607 -11.003966 7.3514254 115.54075 -20.643938 0 1310800 -20.64457 -20.64457 5.7373074 2.3580063 7.8272874 7.0266286 -20.64457 0 1310900 -20.6446 -20.6446 0.30075855 -0.81993316 1.0755645 0.64664436 -20.6446 0 1311000 -20.644601 -20.644601 0.2788849 0.25934581 -0.18399582 0.7613047 -20.644601 0 1311100 -20.644601 -20.644601 0.0085580179 -0.011960996 0.01497694 0.02265811 -20.644601 0 1311200 -20.644601 -20.644601 0.006627036 -0.0012649165 -0.00016567148 0.021311696 -20.644601 0 1311300 -20.644601 -20.644601 -0.002999344 -0.0029084169 -0.0027578883 -0.0033317268 -20.644601 0 1311400 -20.644601 -20.644601 0.00088399663 0.0015386246 0.001648492 -0.00053512674 -20.644601 0 1311479 -20.644601 -20.644601 0.00062355573 0.0019936849 -0.0013398198 0.0012168021 -20.644601 0 Loop time of 2.36789 on 1 procs for 725 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6439384374 -20.6446007993 -20.6446007993 Force two-norm initial, final = 0.153551 3.52302e-06 Force max component initial, final = 0.147437 2.5451e-06 Final line search alpha, max atom move = 1 2.5451e-06 Iterations, force evaluations = 725 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9564 | 1.9564 | 1.9564 | 0.0 | 82.62 Neigh | 0.027557 | 0.027557 | 0.027557 | 0.0 | 1.16 Comm | 0.060694 | 0.060694 | 0.060694 | 0.0 | 2.56 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.04 Other | | 0.3222 | | | 13.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54282 ave 54282 max 54282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54282 Ave neighs/atom = 467.948 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 : 1311479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311479 -20.637335 -20.637335 30.360949 -9.3496192 5.9274787 94.504986 -20.637335 0 1311500 -20.637732 -20.637732 1.7165792 2.0447469 0.06695423 3.0380364 -20.637732 0 1311600 -20.637776 -20.637776 0.34522348 0.38980173 1.8362185 -1.1903498 -20.637776 0 1311700 -20.637777 -20.637777 -0.0057600565 -0.058808053 -0.013158588 0.054686471 -20.637777 0 1311800 -20.637777 -20.637777 -0.043129374 -0.016560415 -0.06478326 -0.048044446 -20.637777 0 1311900 -20.637777 -20.637777 -0.012888039 -0.021763977 -0.029083965 0.012183824 -20.637777 0 1312000 -20.637777 -20.637777 -0.0067399694 -0.0060946913 -0.002348127 -0.01177709 -20.637777 0 1312100 -20.637777 -20.637777 0.00096361099 0.0020870236 0.0011250527 -0.00032124338 -20.637777 0 1312115 -20.637777 -20.637777 0.0036995686 0.0058206741 0.0036822178 0.0015958139 -20.637777 0 Loop time of 2.13703 on 1 procs for 636 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.637334747 -20.637777111 -20.637777111 Force two-norm initial, final = 0.125541 9.14868e-06 Force max component initial, final = 0.120637 7.43266e-06 Final line search alpha, max atom move = 1 7.43266e-06 Iterations, force evaluations = 636 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7809 | 1.7809 | 1.7809 | 0.0 | 83.34 Neigh | 0.055187 | 0.055187 | 0.055187 | 0.0 | 2.58 Comm | 0.082866 | 0.082866 | 0.082866 | 0.0 | 3.88 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.04 Other | | 0.2171 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54234 ave 54234 max 54234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54234 Ave neighs/atom = 467.534 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 : 1312115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312115 -20.632325 -20.632325 22.595972 -7.7880855 4.2649815 71.311019 -20.632325 0 1312200 -20.632578 -20.632578 1.192379 0.19716249 0.11487323 3.2651011 -20.632578 0 1312300 -20.632582 -20.632582 0.094143405 0.070688459 0.27132801 -0.059586249 -20.632582 0 1312400 -20.632583 -20.632583 0.03328778 -0.017278202 0.32484642 -0.20770488 -20.632583 0 1312500 -20.632583 -20.632583 0.017681517 0.016072211 0.021640719 0.015331621 -20.632583 0 1312600 -20.632583 -20.632583 0.0042755308 0.0044852668 0.0041826327 0.0041586928 -20.632583 0 1312700 -20.632583 -20.632583 0.00057227076 0.00062207538 0.00047440875 0.00062032816 -20.632583 0 1312800 -20.632583 -20.632583 0.00074463849 0.00054449487 0.00059846973 0.0010909509 -20.632583 0 1312821 -20.632583 -20.632583 -5.3277021e-08 -2.0767463e-06 1.0370839e-06 8.798313e-07 -20.632583 0 Loop time of 2.33033 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6323249391 -20.6325834662 -20.6325834662 Force two-norm initial, final = 0.0948468 8.5266e-08 Force max component initial, final = 0.0910567 1.52124e-08 Final line search alpha, max atom move = 0.5 7.60619e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9153 | 1.9153 | 1.9153 | 0.0 | 82.19 Neigh | 0.059134 | 0.059134 | 0.059134 | 0.0 | 2.54 Comm | 0.087289 | 0.087289 | 0.087289 | 0.0 | 3.75 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.04 Other | | 0.2675 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54245 ave 54245 max 54245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54245 Ave neighs/atom = 467.629 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 : 1312821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312821 -20.628872 -20.628872 15.565678 -5.7451851 3.113709 49.328509 -20.628872 0 1312900 -20.628996 -20.628996 0.12864974 -0.50283543 -0.26460256 1.1533872 -20.628996 0 1313000 -20.628997 -20.628997 -0.1745836 -0.072254298 -0.15157393 -0.29992256 -20.628997 0 1313100 -20.628997 -20.628997 0.019968175 0.018484209 0.036499154 0.0049211628 -20.628997 0 1313200 -20.628997 -20.628997 0.013326439 0.015875245 0.015961906 0.0081421657 -20.628997 0 1313300 -20.628997 -20.628997 -0.00094637791 0.00018487528 0.00076050437 -0.0037845134 -20.628997 0 1313400 -20.628997 -20.628997 -0.00099930852 -0.0013965445 -0.0012033382 -0.00039804288 -20.628997 0 1313500 -20.628997 -20.628997 0.00038262903 6.1101858e-05 -7.2393094e-06 0.0010940246 -20.628997 0 1313600 -20.628997 -20.628997 0.00033106479 0.0004652759 0.0003009353 0.00022698318 -20.628997 0 1313700 -20.628997 -20.628997 1.4199325e-06 5.6497533e-06 6.1369541e-06 -7.5269098e-06 -20.628997 0 1313767 -20.628997 -20.628997 -7.0487699e-08 3.0594729e-08 4.3489595e-08 -2.8554742e-07 -20.628997 0 Loop time of 3.10183 on 1 procs for 946 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6288716142 -20.6289970661 -20.6289970661 Force two-norm initial, final = 0.0656587 3.74361e-10 Force max component initial, final = 0.0630017 3.64696e-10 Final line search alpha, max atom move = 1 3.64696e-10 Iterations, force evaluations = 946 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.566 | 2.566 | 2.566 | 0.0 | 82.73 Neigh | 0.03671 | 0.03671 | 0.03671 | 0.0 | 1.18 Comm | 0.089651 | 0.089651 | 0.089651 | 0.0 | 2.89 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.0012133 | 0.0012133 | 0.0012133 | 0.0 | 0.04 Other | | 0.408 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54273 ave 54273 max 54273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54273 Ave neighs/atom = 467.871 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 : 1313767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313767 -20.626951 -20.626951 8.7381529 -2.8024838 1.6941212 27.322821 -20.626951 0 1313800 -20.626987 -20.626987 -0.076401431 0.405825 0.12852567 -0.76355496 -20.626987 0 1313900 -20.626991 -20.626991 0.077321787 0.67979029 0.11779489 -0.56561981 -20.626991 0 1314000 -20.626991 -20.626991 0.016482276 0.069244721 0.010798435 -0.030596327 -20.626991 0 1314100 -20.626991 -20.626991 0.08685938 0.10799802 0.0073812396 0.14519888 -20.626991 0 1314200 -20.626991 -20.626991 -0.0065834474 -0.016227395 -0.016464089 0.012941141 -20.626991 0 1314300 -20.626991 -20.626991 0.0012618094 0.0015953934 0.00085274459 0.0013372903 -20.626991 0 1314400 -20.626991 -20.626991 -0.00025148382 -0.00013484615 -8.5207177e-05 -0.00053439813 -20.626991 0 1314402 -20.626991 -20.626991 -0.00017867751 -0.00069813827 -0.00067779384 0.00083989957 -20.626991 0 Loop time of 1.98223 on 1 procs for 635 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6269505588 -20.6269914867 -20.6269914867 Force two-norm initial, final = 0.0363588 1.73873e-06 Force max component initial, final = 0.0349019 1.07288e-06 Final line search alpha, max atom move = 1 1.07288e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6818 | 1.6818 | 1.6818 | 0.0 | 84.84 Neigh | 0.022299 | 0.022299 | 0.022299 | 0.0 | 1.12 Comm | 0.052176 | 0.052176 | 0.052176 | 0.0 | 2.63 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.04 Other | | 0.225 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54266 ave 54266 max 54266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54266 Ave neighs/atom = 467.81 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 : 1314402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314402 -20.626547 -20.626547 2.0440013 -0.28363048 0.47688533 5.9387489 -20.626547 0 1314500 -20.626551 -20.626551 0.052196589 0.044869068 0.068958173 0.042762526 -20.626551 0 1314600 -20.626551 -20.626551 0.025387828 0.040497986 0.011220043 0.024445455 -20.626551 0 1314700 -20.626551 -20.626551 2.6559522e-05 0.00046673609 -0.00095921931 0.00057216178 -20.626551 0 1314762 -20.626551 -20.626551 -2.771787e-06 1.7193967e-05 4.4021084e-06 -2.9911437e-05 -20.626551 0 Loop time of 1.12929 on 1 procs for 360 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6265471435 -20.6265509772 -20.6265509772 Force two-norm initial, final = 0.00812454 5.46757e-08 Force max component initial, final = 0.00758681 3.82122e-08 Final line search alpha, max atom move = 0.5 1.91061e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97046 | 0.97046 | 0.97046 | 0.0 | 85.94 Neigh | 0.0026798 | 0.0026798 | 0.0026798 | 0.0 | 0.24 Comm | 0.024817 | 0.024817 | 0.024817 | 0.0 | 2.20 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.04 Other | | 0.1308 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54235 ave 54235 max 54235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54235 Ave neighs/atom = 467.543 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 : 1314762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314762 -20.627657 -20.627657 -4.6627221 1.6222823 -0.81300907 -14.79744 -20.627657 0 1314800 -20.627669 -20.627669 -0.38698372 -0.87107862 0.89451847 -1.184391 -20.627669 0 1314900 -20.62767 -20.62767 -0.20846413 -0.53823382 0.093838722 -0.18099728 -20.62767 0 1315000 -20.62767 -20.62767 -0.060948588 -0.01449916 -0.089721703 -0.078624903 -20.62767 0 1315100 -20.62767 -20.62767 0.017730731 0.077274548 -0.0076773918 -0.016404963 -20.62767 0 1315200 -20.62767 -20.62767 -5.357308e-05 -0.00032210012 0.00052053037 -0.00035914949 -20.62767 0 1315230 -20.62767 -20.62767 0.00074892391 0.0003719494 0.00068621431 0.001188608 -20.62767 0 Loop time of 1.50412 on 1 procs for 468 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6276568401 -20.6276701643 -20.6276701643 Force two-norm initial, final = 0.0197421 1.86612e-06 Force max component initial, final = 0.0189043 1.51849e-06 Final line search alpha, max atom move = 1 1.51849e-06 Iterations, force evaluations = 468 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3233 | 1.3233 | 1.3233 | 0.0 | 87.97 Neigh | 0.0027659 | 0.0027659 | 0.0027659 | 0.0 | 0.18 Comm | 0.040133 | 0.040133 | 0.040133 | 0.0 | 2.67 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.04 Other | | 0.1372 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54270 ave 54270 max 54270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54270 Ave neighs/atom = 467.845 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 : 1315230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315230 -20.630288 -20.630288 -10.880224 4.1946184 -2.1095585 -34.725731 -20.630288 0 1315300 -20.630355 -20.630355 -0.20943849 -0.11933069 -0.1763772 -0.33260756 -20.630355 0 1315400 -20.630356 -20.630356 -0.010683372 -0.0073049683 -0.0019409293 -0.022804217 -20.630356 0 1315500 -20.630356 -20.630356 0.00037273592 8.0558925e-05 0.00056793091 0.00046971791 -20.630356 0 1315600 -20.630356 -20.630356 6.8646929e-05 0.00038592149 0.0002593659 -0.00043934661 -20.630356 0 1315640 -20.630356 -20.630356 -1.0327312e-05 -8.9625743e-06 -1.3971405e-06 -2.0622222e-05 -20.630356 0 Loop time of 1.29585 on 1 procs for 410 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6302876948 -20.630355693 -20.630355693 Force two-norm initial, final = 0.0462589 3.53407e-08 Force max component initial, final = 0.0443612 2.63444e-08 Final line search alpha, max atom move = 1 2.63444e-08 Iterations, force evaluations = 410 819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1078 | 1.1078 | 1.1078 | 0.0 | 85.49 Neigh | 0.024677 | 0.024677 | 0.024677 | 0.0 | 1.90 Comm | 0.06485 | 0.06485 | 0.06485 | 0.0 | 5.00 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.04 Other | | 0.09793 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54227 ave 54227 max 54227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54227 Ave neighs/atom = 467.474 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315640 -20.634458 -20.634458 -17.21586 5.9510262 -3.2331487 -54.365458 -20.634458 0 1315700 -20.634623 -20.634623 -4.6191632 -2.3533596 -7.3016226 -4.2025073 -20.634623 0 1315800 -20.634625 -20.634625 -0.23850447 -0.63195851 0.025290361 -0.10884525 -20.634625 0 1315900 -20.634625 -20.634625 -0.0044890397 0.020235659 -0.0013480558 -0.032354722 -20.634625 0 1316000 -20.634625 -20.634625 -0.017239758 -0.012207512 -0.021407689 -0.018104072 -20.634625 0 1316100 -20.634625 -20.634625 0.0044124452 -0.0028356099 0.0044490487 0.011623897 -20.634625 0 1316200 -20.634625 -20.634625 0.00047021698 0.0043670228 0.0010915828 -0.0040479547 -20.634625 0 1316284 -20.634625 -20.634625 0.0012073063 0.00072888239 -0.00033895052 0.0032319871 -20.634625 0 Loop time of 2.10745 on 1 procs for 644 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6344583449 -20.6346252951 -20.6346252951 Force two-norm initial, final = 0.0722925 4.65167e-06 Force max component initial, final = 0.0694421 4.12829e-06 Final line search alpha, max atom move = 1 4.12829e-06 Iterations, force evaluations = 644 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7759 | 1.7759 | 1.7759 | 0.0 | 84.27 Neigh | 0.017783 | 0.017783 | 0.017783 | 0.0 | 0.84 Comm | 0.039403 | 0.039403 | 0.039403 | 0.0 | 1.87 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.01698 | 0.01698 | 0.01698 | 0.0 | 0.81 Other | | 0.2572 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54249 ave 54249 max 54249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54249 Ave neighs/atom = 467.664 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 : 1316284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316284 -20.640202 -20.640202 -23.735353 7.0609397 -4.692675 -73.574322 -20.640202 0 1316300 -20.640464 -20.640464 22.895967 17.379766 29.932163 21.375972 -20.640464 0 1316400 -20.640506 -20.640506 0.76580324 1.2420852 -0.61014609 1.6654706 -20.640506 0 1316500 -20.640511 -20.640511 0.68545228 1.2526113 0.40673847 0.39700701 -20.640511 0 1316600 -20.640511 -20.640511 -0.19915293 -0.23139463 -0.12903864 -0.23702553 -20.640511 0 1316700 -20.640512 -20.640512 -0.0011282955 -0.016100238 -1.2030631e-05 0.012727382 -20.640512 0 1316800 -20.640512 -20.640512 -0.00046696052 -0.00014705309 -0.00092855115 -0.00032527732 -20.640512 0 1316900 -20.640512 -20.640512 -1.2659138e-07 -4.2075031e-07 7.4913513e-07 -7.0815896e-07 -20.640512 0 1316984 -20.640512 -20.640512 7.4168602e-08 1.3676073e-07 -2.8584366e-08 1.1432945e-07 -20.640512 0 Loop time of 2.28531 on 1 procs for 700 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6402022934 -20.6405115086 -20.6405115086 Force two-norm initial, final = 0.0977106 2.50619e-10 Force max component initial, final = 0.0939603 1.74604e-10 Final line search alpha, max atom move = 1 1.74604e-10 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7953 | 1.7953 | 1.7953 | 0.0 | 78.56 Neigh | 0.027215 | 0.027215 | 0.027215 | 0.0 | 1.19 Comm | 0.09975 | 0.09975 | 0.09975 | 0.0 | 4.36 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.04 Other | | 0.362 | | | 15.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54324 ave 54324 max 54324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54324 Ave neighs/atom = 468.31 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 : 1316984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316984 -20.647542 -20.647542 -29.982332 8.3801419 -6.057684 -92.269454 -20.647542 0 1317000 -20.64796 -20.64796 -2.4586108 -1.0806408 -2.2052292 -4.0899624 -20.64796 0 1317100 -20.648031 -20.648031 1.8540473 1.6476294 0.56591555 3.3485968 -20.648031 0 1317200 -20.648033 -20.648033 0.1030777 0.18408511 -0.047346067 0.17249405 -20.648033 0 1317300 -20.648033 -20.648033 0.19838305 0.10030943 0.27898467 0.21585506 -20.648033 0 1317400 -20.648033 -20.648033 0.0097810514 -0.011447463 0.06445693 -0.023666313 -20.648033 0 1317500 -20.648033 -20.648033 0.00026436231 1.2568501e-05 0.00040971522 0.0003708032 -20.648033 0 1317600 -20.648033 -20.648033 1.1076408e-06 -6.7684263e-06 1.6952772e-05 -6.8614229e-06 -20.648033 0 1317700 -20.648033 -20.648033 -6.1971483e-07 -1.0662362e-06 -2.7855642e-07 -5.1435182e-07 -20.648033 0 1317766 -20.648033 -20.648033 3.7861095e-08 1.9533013e-07 -2.6047231e-07 1.7872547e-07 -20.648033 0 Loop time of 2.49893 on 1 procs for 782 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6475423878 -20.6480328948 -20.6480328948 Force two-norm initial, final = 0.122456 5.58171e-10 Force max component initial, final = 0.117805 3.32461e-10 Final line search alpha, max atom move = 1 3.32461e-10 Iterations, force evaluations = 782 1563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0343 | 2.0343 | 2.0343 | 0.0 | 81.41 Neigh | 0.072936 | 0.072936 | 0.072936 | 0.0 | 2.92 Comm | 0.074899 | 0.074899 | 0.074899 | 0.0 | 3.00 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.04 Other | | 0.3156 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54340 ave 54340 max 54340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54340 Ave neighs/atom = 468.448 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 : 1317766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317766 -20.656467 -20.656467 -35.074887 9.3771853 -6.8028194 -107.79903 -20.656467 0 1317800 -20.657085 -20.657085 6.5967338 -5.1872215 9.7862169 15.191206 -20.657085 0 1317900 -20.657159 -20.657159 -0.3695382 -0.81571938 -0.32946996 0.036574745 -20.657159 0 1318000 -20.65716 -20.65716 -0.2216012 -0.27997779 -0.26073208 -0.12409373 -20.65716 0 1318100 -20.657161 -20.657161 -0.2096565 -0.26183343 -0.068957935 -0.29817812 -20.657161 0 1318200 -20.657161 -20.657161 0.0045705304 0.0076478911 0.0063592953 -0.00029559507 -20.657161 0 1318300 -20.657161 -20.657161 0.002343403 0.0037251001 0.004981705 -0.001676596 -20.657161 0 1318400 -20.657161 -20.657161 3.0143373e-05 8.0193377e-05 5.2007866e-05 -4.1771125e-05 -20.657161 0 1318453 -20.657161 -20.657161 2.550703e-05 1.5106953e-05 2.3777692e-05 3.7636444e-05 -20.657161 0 Loop time of 2.28189 on 1 procs for 687 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6564665012 -20.6571609713 -20.6571609713 Force two-norm initial, final = 0.143111 6.18565e-08 Force max component initial, final = 0.137588 4.80374e-08 Final line search alpha, max atom move = 1 4.80374e-08 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7279 | 1.7279 | 1.7279 | 0.0 | 75.72 Neigh | 0.10829 | 0.10829 | 0.10829 | 0.0 | 4.75 Comm | 0.13434 | 0.13434 | 0.13434 | 0.0 | 5.89 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.04 Other | | 0.3104 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54354 ave 54354 max 54354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54354 Ave neighs/atom = 468.569 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 : 1318453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318453 -20.666868 -20.666868 -40.129347 9.714728 -7.9227828 -122.17999 -20.666868 0 1318500 -20.66773 -20.66773 2.4361155 3.1402467 4.5078101 -0.33971045 -20.66773 0 1318600 -20.667774 -20.667774 -0.043497137 -0.2799543 0.19003498 -0.040572096 -20.667774 0 1318700 -20.667774 -20.667774 0.068213942 0.049943003 0.14748453 0.0072142889 -20.667774 0 1318800 -20.667774 -20.667774 -0.0040369897 -0.0068819665 -0.0006466885 -0.0045823141 -20.667774 0 1318808 -20.667774 -20.667774 -1.8689849e-06 -7.5849245e-05 5.6235548e-05 1.4006742e-05 -20.667774 0 Loop time of 1.25033 on 1 procs for 355 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6668684318 -20.6677740486 -20.6677740486 Force two-norm initial, final = 0.162133 7.51518e-07 Force max component initial, final = 0.155883 1.52426e-07 Final line search alpha, max atom move = 0.5 7.62131e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0176 | 1.0176 | 1.0176 | 0.0 | 81.39 Neigh | 0.099236 | 0.099236 | 0.099236 | 0.0 | 7.94 Comm | 0.05628 | 0.05628 | 0.05628 | 0.0 | 4.50 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.04 Other | | 0.07661 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54373 ave 54373 max 54373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54373 Ave neighs/atom = 468.733 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 : 1318808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318808 -20.67848 -20.67848 -43.126911 9.7178027 -8.1308682 -130.96767 -20.67848 0 1318900 -20.679541 -20.679541 0.56232734 0.41394099 0.31155911 0.96148192 -20.679541 0 1319000 -20.679554 -20.679554 -0.1385457 -0.022325554 -0.13878483 -0.25452671 -20.679554 0 1319100 -20.679554 -20.679554 -0.0066242136 -0.015038445 -0.018344715 0.013510519 -20.679554 0 1319200 -20.679554 -20.679554 0.003011329 0.0077848504 0.0016891102 -0.00043997372 -20.679554 0 1319300 -20.679554 -20.679554 -0.0013131052 0.00025161424 -0.0014491616 -0.0027417683 -20.679554 0 1319400 -20.679554 -20.679554 -0.00018052915 -0.00023205628 -0.00044235738 0.0001328262 -20.679554 0 1319461 -20.679554 -20.679554 1.1254185e-06 1.2482819e-05 -2.1827263e-05 1.27207e-05 -20.679554 0 Loop time of 2.15131 on 1 procs for 653 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.678480405 -20.6795541476 -20.6795541476 Force two-norm initial, final = 0.173834 3.60951e-08 Force max component initial, final = 0.167023 2.78254e-08 Final line search alpha, max atom move = 1 2.78254e-08 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7388 | 1.7388 | 1.7388 | 0.0 | 80.82 Neigh | 0.082317 | 0.082317 | 0.082317 | 0.0 | 3.83 Comm | 0.088935 | 0.088935 | 0.088935 | 0.0 | 4.13 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.04 Other | | 0.2404 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 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 : 1319461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319461 -20.690735 -20.690735 -44.956744 7.9072097 -8.3435634 -134.43388 -20.690735 0 1319500 -20.691821 -20.691821 3.8790521 -3.500318 4.9256795 10.211795 -20.691821 0 1319600 -20.691876 -20.691876 0.07602216 0.27955286 0.29376563 -0.34525201 -20.691876 0 1319700 -20.691877 -20.691877 0.10749845 0.064693483 -0.13491372 0.3927156 -20.691877 0 1319800 -20.691877 -20.691877 0.09909344 0.13561226 0.34420248 -0.18253442 -20.691877 0 1319900 -20.691877 -20.691877 -0.00028758785 -0.0074662497 0.0024631861 0.0041403001 -20.691877 0 1319950 -20.691877 -20.691877 0.00068742439 -1.2067224e-06 0.0029010531 -0.00083757319 -20.691877 0 Loop time of 1.61274 on 1 procs for 489 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6907351711 -20.6918773656 -20.6918773656 Force two-norm initial, final = 0.178277 3.87721e-06 Force max component initial, final = 0.171366 3.6966e-06 Final line search alpha, max atom move = 1 3.6966e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3371 | 1.3371 | 1.3371 | 0.0 | 82.91 Neigh | 0.070226 | 0.070226 | 0.070226 | 0.0 | 4.35 Comm | 0.046828 | 0.046828 | 0.046828 | 0.0 | 2.90 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.04 Other | | 0.1579 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54461 ave 54461 max 54461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54461 Ave neighs/atom = 469.491 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 : 1319950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319950 -20.702617 -20.702617 -42.441508 5.9447305 -6.87536 -126.39389 -20.702617 0 1320000 -20.703588 -20.703588 -2.8789667 0.67083939 -3.8395675 -5.468172 -20.703588 0 1320100 -20.703637 -20.703637 -0.68662742 0.20375192 -3.6541916 1.3905574 -20.703637 0 1320200 -20.703639 -20.703639 -0.64799367 -1.0308512 -0.28969407 -0.6234357 -20.703639 0 1320300 -20.703639 -20.703639 -0.012178568 -0.0083229647 -0.017117136 -0.011095605 -20.703639 0 1320400 -20.703639 -20.703639 -0.00052104289 0.000277371 -0.0011659416 -0.00067455809 -20.703639 0 1320493 -20.703639 -20.703639 0.00072080678 -0.0006985042 -0.00051783127 0.0033787558 -20.703639 0 Loop time of 1.83569 on 1 procs for 543 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7026174126 -20.7036387007 -20.7036387007 Force two-norm initial, final = 0.167519 4.55327e-06 Force max component initial, final = 0.161044 4.30533e-06 Final line search alpha, max atom move = 1 4.30533e-06 Iterations, force evaluations = 543 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.521 | 1.521 | 1.521 | 0.0 | 82.86 Neigh | 0.039208 | 0.039208 | 0.039208 | 0.0 | 2.14 Comm | 0.062917 | 0.062917 | 0.062917 | 0.0 | 3.43 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.04 Other | | 0.2118 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54509 ave 54509 max 54509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54509 Ave neighs/atom = 469.905 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 : 1320493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320493 -20.71257 -20.71257 -34.745181 2.5102283 -4.5710964 -102.17468 -20.71257 0 1320500 -20.713032 -20.713032 4.3957369 4.0829603 9.0595109 0.044739331 -20.713032 0 1320600 -20.713241 -20.713241 1.3538628 -1.180247 3.2192659 2.0225693 -20.713241 0 1320700 -20.713247 -20.713247 -0.33000228 -0.25122334 -1.0578996 0.31911613 -20.713247 0 1320800 -20.713248 -20.713248 -0.012850299 0.045627927 0.25391879 -0.33809761 -20.713248 0 1320900 -20.713248 -20.713248 0.064265261 0.069446145 0.073321405 0.050028235 -20.713248 0 1321000 -20.713248 -20.713248 0.016691294 0.027942202 0.012833439 0.0092982416 -20.713248 0 1321100 -20.713248 -20.713248 0.00048172179 0.00056980927 0.00049046178 0.00038489433 -20.713248 0 1321200 -20.713248 -20.713248 -5.7915378e-05 -6.4564402e-05 -5.134465e-05 -5.7837082e-05 -20.713248 0 1321300 -20.713248 -20.713248 -2.065536e-05 -2.7785301e-05 -1.3690442e-05 -2.0490336e-05 -20.713248 0 1321400 -20.713248 -20.713248 -1.3941359e-06 -2.5722684e-06 -5.537464e-06 3.9273246e-06 -20.713248 0 1321500 -20.713248 -20.713248 4.782604e-07 -8.8988477e-08 4.084806e-07 1.1152891e-06 -20.713248 0 1321557 -20.713248 -20.713248 9.9565603e-09 1.1349438e-08 7.1767675e-09 1.1343475e-08 -20.713248 0 Loop time of 3.38711 on 1 procs for 1064 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7125701889 -20.7132480274 -20.7132480274 Force two-norm initial, final = 0.135425 2.63923e-10 Force max component initial, final = 0.130131 6.36541e-11 Final line search alpha, max atom move = 0.5 3.1827e-11 Iterations, force evaluations = 1064 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.746 | 2.746 | 2.746 | 0.0 | 81.07 Neigh | 0.14234 | 0.14234 | 0.14234 | 0.0 | 4.20 Comm | 0.10731 | 0.10731 | 0.10731 | 0.0 | 3.17 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.01 Modify | 0.0013011 | 0.0013011 | 0.0013011 | 0.0 | 0.04 Other | | 0.3898 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54521 ave 54521 max 54521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54521 Ave neighs/atom = 470.009 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 : 1321557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321557 -20.718671 -20.718671 -21.034979 -1.4076254 -0.49280608 -61.204507 -20.718671 0 1321600 -20.718906 -20.718906 -3.8118552 -5.3443318 -0.94214614 -5.1490876 -20.718906 0 1321700 -20.718917 -20.718917 0.76622989 2.2719463 -0.10342413 0.13016752 -20.718917 0 1321800 -20.718918 -20.718918 0.088622905 -0.70688828 0.43933404 0.53342295 -20.718918 0 1321900 -20.718919 -20.718919 0.24528572 0.51720591 -0.32209258 0.54074382 -20.718919 0 1322000 -20.718919 -20.718919 0.0066466168 0.0082593279 0.023596307 -0.011915784 -20.718919 0 1322100 -20.718919 -20.718919 5.8040174e-05 -6.5844264e-05 0.00020204961 3.7915172e-05 -20.718919 0 1322200 -20.718919 -20.718919 3.323757e-05 -4.8328659e-05 -5.6175838e-05 0.00020421721 -20.718919 0 1322300 -20.718919 -20.718919 7.4628998e-06 -1.969115e-05 2.034604e-05 2.1733809e-05 -20.718919 0 1322400 -20.718919 -20.718919 1.184415e-07 3.1405341e-07 2.2894168e-09 3.8981676e-08 -20.718919 0 1322500 -20.718919 -20.718919 -1.0281704e-08 -3.1312942e-08 -1.9075346e-08 1.9543176e-08 -20.718919 0 1322600 -20.718919 -20.718919 -6.3663782e-10 -9.2204257e-10 1.9470729e-10 -1.1825782e-09 -20.718919 0 1322612 -20.718919 -20.718919 -1.0332875e-10 -2.2392307e-09 -8.477795e-10 2.777024e-09 -20.718919 0 Loop time of 3.37109 on 1 procs for 1055 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7186708286 -20.7189193 -20.7189193 Force two-norm initial, final = 0.0811955 4.68179e-12 Force max component initial, final = 0.0779253 3.53586e-12 Final line search alpha, max atom move = 1 3.53586e-12 Iterations, force evaluations = 1055 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7548 | 2.7548 | 2.7548 | 0.0 | 81.72 Neigh | 0.037155 | 0.037155 | 0.037155 | 0.0 | 1.10 Comm | 0.15933 | 0.15933 | 0.15933 | 0.0 | 4.73 Output | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.01 Modify | 0.01694 | 0.01694 | 0.01694 | 0.0 | 0.50 Other | | 0.4025 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54533 ave 54533 max 54533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54533 Ave neighs/atom = 470.112 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 : 1322612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322612 -20.719399 -20.719399 -2.1280759 -6.0246866 5.0257057 -5.3852467 -20.719399 0 1322700 -20.719418 -20.719418 0.43028157 0.5212279 -0.33794703 1.1075638 -20.719418 0 1322800 -20.719418 -20.719418 -0.041128503 -0.027545457 -0.048416375 -0.047423677 -20.719418 0 1322900 -20.719418 -20.719418 -0.0069535144 -0.06029495 -0.011832668 0.051267075 -20.719418 0 1323000 -20.719418 -20.719418 -0.011500669 -0.010166993 -0.011146167 -0.013188846 -20.719418 0 1323100 -20.719418 -20.719418 -0.0010260373 -0.00028673832 -0.00034499347 -0.00244638 -20.719418 0 1323200 -20.719418 -20.719418 -1.9818037e-05 -5.5651785e-06 -9.7136143e-06 -4.4175318e-05 -20.719418 0 1323300 -20.719418 -20.719418 -9.7276329e-07 2.5177844e-06 1.5228629e-06 -6.9589371e-06 -20.719418 0 1323318 -20.719418 -20.719418 -1.6705856e-09 -7.8242731e-09 5.3732081e-09 -2.5606917e-09 -20.719418 0 Loop time of 1.9509 on 1 procs for 706 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7193989821 -20.7194181135 -20.7194181135 Force two-norm initial, final = 0.0137279 7.21212e-10 Force max component initial, final = 0.00766917 1.46751e-10 Final line search alpha, max atom move = 0.5 7.33753e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6464 | 1.6464 | 1.6464 | 0.0 | 84.39 Neigh | 0.0018148 | 0.0018148 | 0.0018148 | 0.0 | 0.09 Comm | 0.056653 | 0.056653 | 0.056653 | 0.0 | 2.90 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.04 Other | | 0.245 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54558 ave 54558 max 54558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54558 Ave neighs/atom = 470.328 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323318 -20.714627 -20.714627 18.031006 -10.292789 10.471734 53.914073 -20.714627 0 1323400 -20.714801 -20.714801 1.0766792 0.24088831 2.0860462 0.90310299 -20.714801 0 1323500 -20.714805 -20.714805 -0.0908802 0.27128365 -0.50542652 -0.038497735 -20.714805 0 1323600 -20.714807 -20.714807 -0.86122881 -1.0187376 -1.2346516 -0.33029726 -20.714807 0 1323700 -20.714808 -20.714808 0.0016260193 0.00060532622 0.00045641371 0.003816318 -20.714808 0 1323800 -20.714808 -20.714808 0.0060144965 0.0058320055 0.016039799 -0.003828315 -20.714808 0 1323900 -20.714808 -20.714808 5.9432965e-05 8.3332674e-05 0.00014995821 -5.4991989e-05 -20.714808 0 1324000 -20.714808 -20.714808 0.0001093665 0.00090890202 -8.6477658e-05 -0.00049432487 -20.714808 0 1324100 -20.714808 -20.714808 -8.4621065e-06 -1.3766888e-05 -1.3315538e-05 1.6961062e-06 -20.714808 0 1324118 -20.714808 -20.714808 -1.1548458e-06 -3.6173911e-06 -9.0817301e-06 9.2345838e-06 -20.714808 0 Loop time of 2.60137 on 1 procs for 800 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7146268118 -20.7148077454 -20.7148077454 Force two-norm initial, final = 0.0740101 1.90518e-08 Force max component initial, final = 0.0686291 1.17545e-08 Final line search alpha, max atom move = 1 1.17545e-08 Iterations, force evaluations = 800 1597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1609 | 2.1609 | 2.1609 | 0.0 | 83.07 Neigh | 0.044506 | 0.044506 | 0.044506 | 0.0 | 1.71 Comm | 0.060456 | 0.060456 | 0.060456 | 0.0 | 2.32 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.04 Other | | 0.3343 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54545 ave 54545 max 54545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54545 Ave neighs/atom = 470.216 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 : 1324118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324118 -20.705812 -20.705812 34.379459 -13.412366 14.802826 101.74792 -20.705812 0 1324200 -20.706379 -20.706379 3.6426786 0.59394502 9.108141 1.2259498 -20.706379 0 1324300 -20.706386 -20.706386 -0.069126441 0.0011926862 -0.1233029 -0.08526911 -20.706386 0 1324400 -20.706386 -20.706386 0.002638213 0.0025833905 -0.00045194925 0.0057831979 -20.706386 0 1324473 -20.706386 -20.706386 -6.4007775e-06 -7.1397859e-06 3.4893273e-06 -1.5551874e-05 -20.706386 0 Loop time of 1.19783 on 1 procs for 355 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7058117582 -20.7063862338 -20.7063862338 Force two-norm initial, final = 0.137141 8.0455e-07 Force max component initial, final = 0.129538 1.6898e-07 Final line search alpha, max atom move = 0.5 8.44901e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8887 | 0.8887 | 0.8887 | 0.0 | 74.19 Neigh | 0.085068 | 0.085068 | 0.085068 | 0.0 | 7.10 Comm | 0.039119 | 0.039119 | 0.039119 | 0.0 | 3.27 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.03 Other | | 0.1845 | | | 15.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54535 ave 54535 max 54535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54535 Ave neighs/atom = 470.129 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 : 1324473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324473 -20.695028 -20.695028 44.081966 -15.447511 16.633004 131.0604 -20.695028 0 1324500 -20.695839 -20.695839 9.4294987 17.250442 1.4601043 9.5779498 -20.695839 0 1324600 -20.695925 -20.695925 -0.090258761 -0.092758571 0.3760822 -0.55409991 -20.695925 0 1324700 -20.695926 -20.695926 0.043600134 0.13126277 0.016971188 -0.017433558 -20.695926 0 1324800 -20.695926 -20.695926 0.10136437 0.0053203203 0.06329008 0.23548271 -20.695926 0 1324900 -20.695926 -20.695926 -0.0053233324 -0.012116347 0.014899179 -0.018752829 -20.695926 0 1325000 -20.695926 -20.695926 0.0006338827 -0.0037518068 0.0036840379 0.001969417 -20.695926 0 1325100 -20.695926 -20.695926 -2.0216465e-05 -0.00043783448 0.00052367068 -0.0001464856 -20.695926 0 1325140 -20.695926 -20.695926 -0.0002232809 0.0004545519 -0.00062561505 -0.00049877955 -20.695926 0 Loop time of 2.21398 on 1 procs for 667 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.695027707 -20.6959261364 -20.6959261364 Force two-norm initial, final = 0.175778 1.28372e-06 Force max component initial, final = 0.166904 7.96937e-07 Final line search alpha, max atom move = 1 7.96937e-07 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6775 | 1.6775 | 1.6775 | 0.0 | 75.77 Neigh | 0.12008 | 0.12008 | 0.12008 | 0.0 | 5.42 Comm | 0.10961 | 0.10961 | 0.10961 | 0.0 | 4.95 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.04 Other | | 0.3058 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54493 ave 54493 max 54493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54493 Ave neighs/atom = 469.767 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 : 1325140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325140 -20.683956 -20.683956 47.223252 -15.438114 16.425139 140.68273 -20.683956 0 1325200 -20.684935 -20.684935 -8.5760815 -17.966073 -6.4099289 -1.3522425 -20.684935 0 1325300 -20.684965 -20.684965 -0.20142265 -0.027204445 0.27908799 -0.85615151 -20.684965 0 1325400 -20.684966 -20.684966 -0.14908342 -0.28755184 0.083925726 -0.24362416 -20.684966 0 1325500 -20.684966 -20.684966 0.0023817342 0.0024701618 0.0022773481 0.0023976927 -20.684966 0 1325600 -20.684966 -20.684966 5.7477389e-05 -0.00071499772 0.00097101051 -8.3580621e-05 -20.684966 0 1325695 -20.684966 -20.684966 -2.6968536e-05 5.8196588e-05 0.00059429918 -0.00073340137 -20.684966 0 Loop time of 1.89102 on 1 procs for 555 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6839557577 -20.6849656424 -20.6849656424 Force two-norm initial, final = 0.188223 1.36777e-06 Force max component initial, final = 0.179223 9.34263e-07 Final line search alpha, max atom move = 1 9.34263e-07 Iterations, force evaluations = 555 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6003 | 1.6003 | 1.6003 | 0.0 | 84.63 Neigh | 0.093845 | 0.093845 | 0.093845 | 0.0 | 4.96 Comm | 0.052001 | 0.052001 | 0.052001 | 0.0 | 2.75 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.04 Other | | 0.1441 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54426 ave 54426 max 54426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54426 Ave neighs/atom = 469.19 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 : 1325695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325695 -20.691953 -20.691953 -28.142383 -5.2083073 3.4910497 -82.70989 -20.691953 0 1325700 -20.692233 -20.692233 -18.767572 -19.341506 -8.0737499 -28.88746 -20.692233 0 1325800 -20.692367 -20.692367 0.75693778 -0.018618209 0.65621621 1.6332153 -20.692367 0 1325900 -20.692367 -20.692367 -0.27958999 -0.69261792 -0.20651976 0.060367713 -20.692367 0 1326000 -20.692367 -20.692367 -0.15564362 0.19940517 -0.22858141 -0.43775463 -20.692367 0 1326100 -20.692368 -20.692368 -0.0025995215 -0.0092634582 -0.0019142772 0.0033791709 -20.692368 0 1326200 -20.692368 -20.692368 0.0053280425 0.011689746 0.0033783004 0.0009160815 -20.692368 0 1326300 -20.692368 -20.692368 0.0013692964 0.00077680308 0.00072096596 0.0026101202 -20.692368 0 1326400 -20.692368 -20.692368 -1.8940193e-05 -1.5650827e-05 -2.3104529e-05 -1.8065223e-05 -20.692368 0 1326500 -20.692368 -20.692368 0.00059516768 0.00076714354 0.00047449952 0.00054385998 -20.692368 0 1326600 -20.692368 -20.692368 -7.6405831e-05 1.3879259e-05 -0.0001385023 -0.00010459445 -20.692368 0 1326700 -20.692368 -20.692368 -9.6970629e-05 -0.00024447043 9.9738673e-05 -0.00014618013 -20.692368 0 1326779 -20.692368 -20.692368 6.2641424e-07 1.1809285e-06 8.6812509e-07 -1.6981084e-07 -20.692368 0 Loop time of 3.49878 on 1 procs for 1084 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6919530593 -20.6923676134 -20.6923676134 Force two-norm initial, final = 0.10964 4.0969e-09 Force max component initial, final = 0.10541 1.50465e-09 Final line search alpha, max atom move = 1 1.50465e-09 Iterations, force evaluations = 1084 2165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8201 | 2.8201 | 2.8201 | 0.0 | 80.60 Neigh | 0.088045 | 0.088045 | 0.088045 | 0.0 | 2.52 Comm | 0.13729 | 0.13729 | 0.13729 | 0.0 | 3.92 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.01 Modify | 0.0012999 | 0.0012999 | 0.0012999 | 0.0 | 0.04 Other | | 0.4518 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54458 ave 54458 max 54458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54458 Ave neighs/atom = 469.466 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 : 1326779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326779 -20.681315 -20.681315 43.300521 -17.437169 17.553596 129.78514 -20.681315 0 1326800 -20.682081 -20.682081 -4.3931482 1.1589581 -4.0216058 -10.316797 -20.682081 0 1326900 -20.682179 -20.682179 0.58305149 -1.1395819 3.3593949 -0.47065854 -20.682179 0 1327000 -20.68218 -20.68218 -0.033654589 -0.58854797 0.45084528 0.036738921 -20.68218 0 1327100 -20.682181 -20.682181 -0.030199107 -0.028933187 -0.14240916 0.080745023 -20.682181 0 1327200 -20.682181 -20.682181 -0.0043121968 -0.0042061462 -0.0077766115 -0.00095383291 -20.682181 0 1327300 -20.682181 -20.682181 0.00012999028 0.0033520342 -0.0013648156 -0.0015972477 -20.682181 0 1327399 -20.682181 -20.682181 0.00070751107 0.0020772377 0.00051957171 -0.0004742762 -20.682181 0 Loop time of 2.06221 on 1 procs for 620 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6813148108 -20.6821807675 -20.6821807675 Force two-norm initial, final = 0.174529 2.83446e-06 Force max component initial, final = 0.165361 2.64791e-06 Final line search alpha, max atom move = 1 2.64791e-06 Iterations, force evaluations = 620 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7279 | 1.7279 | 1.7279 | 0.0 | 83.79 Neigh | 0.098894 | 0.098894 | 0.098894 | 0.0 | 4.80 Comm | 0.050992 | 0.050992 | 0.050992 | 0.0 | 2.47 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.04 Other | | 0.1835 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54365 ave 54365 max 54365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54365 Ave neighs/atom = 468.664 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 : 1327399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327399 -20.672243 -20.672243 40.072111 -15.15791 15.419993 119.95425 -20.672243 0 1327400 -20.672282 -20.672282 -25.832861 -33.902755 -25.557112 -18.038717 -20.672282 0 1327500 -20.672964 -20.672964 0.87610264 4.463831 -0.071841643 -1.7636814 -20.672964 0 1327600 -20.672968 -20.672968 -0.083621059 -0.15058274 -0.04980767 -0.050472767 -20.672968 0 1327700 -20.672968 -20.672968 -0.0027582711 -0.0078374711 0.01107399 -0.011511332 -20.672968 0 1327772 -20.672968 -20.672968 4.4862353e-06 9.0535582e-06 0.00013153873 -0.00012713358 -20.672968 0 Loop time of 1.28575 on 1 procs for 373 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6722429345 -20.6729684804 -20.6729684804 Force two-norm initial, final = 0.160874 1.22545e-06 Force max component initial, final = 0.152892 3.28261e-07 Final line search alpha, max atom move = 0.5 1.64131e-07 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0866 | 1.0866 | 1.0866 | 0.0 | 84.51 Neigh | 0.052591 | 0.052591 | 0.052591 | 0.0 | 4.09 Comm | 0.024771 | 0.024771 | 0.024771 | 0.0 | 1.93 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.04 Other | | 0.1212 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54273 ave 54273 max 54273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54273 Ave neighs/atom = 467.871 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 : 1327772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327772 -20.664606 -20.664606 33.893749 -12.955558 12.711395 101.92541 -20.664606 0 1327800 -20.665089 -20.665089 -1.1479626 -2.8894742 0.47958263 -1.0339963 -20.665089 0 1327900 -20.665136 -20.665136 -0.27526376 0.074524644 0.90098686 -1.8013028 -20.665136 0 1328000 -20.665137 -20.665137 -0.050724761 0.45590818 -0.58764711 -0.020435346 -20.665137 0 1328100 -20.665137 -20.665137 0.004749117 -0.017983554 -0.090635725 0.12286663 -20.665137 0 1328200 -20.665137 -20.665137 -0.0012161209 0.0038387302 -0.0059562846 -0.0015308084 -20.665137 0 1328300 -20.665137 -20.665137 0.00057215481 0.0024852381 -0.0020719762 0.0013032025 -20.665137 0 1328356 -20.665137 -20.665137 5.5365576e-07 -3.9112874e-06 1.8354014e-05 -1.2781759e-05 -20.665137 0 Loop time of 1.88955 on 1 procs for 584 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6646059997 -20.665136719 -20.665136719 Force two-norm initial, final = 0.136675 4.87049e-08 Force max component initial, final = 0.129959 2.34084e-08 Final line search alpha, max atom move = 1 2.34084e-08 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5486 | 1.5486 | 1.5486 | 0.0 | 81.95 Neigh | 0.04716 | 0.04716 | 0.04716 | 0.0 | 2.50 Comm | 0.035673 | 0.035673 | 0.035673 | 0.0 | 1.89 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.04 Other | | 0.2573 | | | 13.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54202 ave 54202 max 54202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54202 Ave neighs/atom = 467.259 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328356 -20.658528 -20.658528 27.140437 -10.267852 9.9545439 81.734619 -20.658528 0 1328400 -20.658857 -20.658857 -1.411824 -1.2881867 -0.67223538 -2.2750498 -20.658857 0 1328500 -20.658872 -20.658872 0.012882172 0.054843519 -0.11185056 0.095653555 -20.658872 0 1328600 -20.658872 -20.658872 0.035067619 0.014188191 0.053887534 0.03712713 -20.658872 0 1328700 -20.658872 -20.658872 0.00091924417 0.0029119448 0.011022316 -0.011176528 -20.658872 0 1328800 -20.658872 -20.658872 -1.1249054e-06 -2.813391e-07 -4.0004669e-06 9.0708973e-07 -20.658872 0 1328900 -20.658872 -20.658872 1.9039565e-06 3.7224108e-06 9.3229046e-06 -7.3334459e-06 -20.658872 0 1329000 -20.658872 -20.658872 -3.838605e-09 -2.3404732e-08 -1.5916893e-08 2.780581e-08 -20.658872 0 1329100 -20.658872 -20.658872 4.1168822e-10 8.1329701e-10 1.195076e-09 -7.733084e-10 -20.658872 0 1329107 -20.658872 -20.658872 -4.3515902e-10 5.6792715e-09 1.2157839e-08 -1.9142588e-08 -20.658872 0 Loop time of 2.41471 on 1 procs for 751 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6585277121 -20.658872123 -20.658872123 Force two-norm initial, final = 0.109528 3.03024e-11 Force max component initial, final = 0.104247 2.44147e-11 Final line search alpha, max atom move = 1 2.44147e-11 Iterations, force evaluations = 751 1499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.931 | 1.931 | 1.931 | 0.0 | 79.97 Neigh | 0.071146 | 0.071146 | 0.071146 | 0.0 | 2.95 Comm | 0.11676 | 0.11676 | 0.11676 | 0.0 | 4.84 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.04 Other | | 0.2946 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54182 ave 54182 max 54182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54182 Ave neighs/atom = 467.086 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 : 1329107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329107 -20.654061 -20.654061 19.709277 -8.2393398 7.1640869 60.203085 -20.654061 0 1329200 -20.654248 -20.654248 -0.80383069 1.4820485 -2.5558317 -1.3377088 -20.654248 0 1329300 -20.654249 -20.654249 -0.31685941 0.13397084 -0.87034417 -0.21420491 -20.654249 0 1329400 -20.65425 -20.65425 -0.46758948 -0.82176982 -0.39582367 -0.18517494 -20.65425 0 1329500 -20.654251 -20.654251 -0.061059249 -0.11444969 -0.064630623 -0.0040974362 -20.654251 0 1329600 -20.654251 -20.654251 -0.048373726 -0.075958221 -0.049399772 -0.019763186 -20.654251 0 1329700 -20.654251 -20.654251 -0.00052341424 -0.00053402093 -0.00039100222 -0.00064521957 -20.654251 0 1329800 -20.654251 -20.654251 -0.00014079732 -5.8999797e-05 -1.8403364e-05 -0.00034498881 -20.654251 0 1329813 -20.654251 -20.654251 -1.2285188e-08 1.8978424e-06 -1.5107925e-06 -4.2390553e-07 -20.654251 0 Loop time of 2.30696 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6540605787 -20.6542505317 -20.6542505317 Force two-norm initial, final = 0.0807528 2.06382e-08 Force max component initial, final = 0.0768043 4.13807e-09 Final line search alpha, max atom move = 0.5 2.06904e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9128 | 1.9128 | 1.9128 | 0.0 | 82.92 Neigh | 0.031793 | 0.031793 | 0.031793 | 0.0 | 1.38 Comm | 0.074632 | 0.074632 | 0.074632 | 0.0 | 3.24 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.04 Other | | 0.2867 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54157 ave 54157 max 54157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54157 Ave neighs/atom = 466.871 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 : 1329813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329813 -20.651219 -20.651219 12.814915 -4.8878311 4.7284586 38.604117 -20.651219 0 1329900 -20.651297 -20.651297 0.10334239 -0.18834605 0.77198753 -0.27361429 -20.651297 0 1330000 -20.651298 -20.651298 0.49697929 0.79706209 0.047056928 0.64681885 -20.651298 0 1330100 -20.651298 -20.651298 -0.013927115 0.44571294 -0.062103908 -0.42539037 -20.651298 0 1330200 -20.651298 -20.651298 0.049748474 0.10667642 0.1116414 -0.069072399 -20.651298 0 1330300 -20.651298 -20.651298 6.6614732e-06 -7.2027247e-05 0.00047276378 -0.00038075211 -20.651298 0 1330342 -20.651298 -20.651298 -2.4674036e-06 -4.5806772e-05 -8.489948e-06 4.6894509e-05 -20.651298 0 Loop time of 1.70194 on 1 procs for 529 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6512188715 -20.6512982743 -20.6512982743 Force two-norm initial, final = 0.0517346 1.26316e-07 Force max component initial, final = 0.0492588 5.98371e-08 Final line search alpha, max atom move = 1 5.98371e-08 Iterations, force evaluations = 529 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4159 | 1.4159 | 1.4159 | 0.0 | 83.19 Neigh | 0.029204 | 0.029204 | 0.029204 | 0.0 | 1.72 Comm | 0.11963 | 0.11963 | 0.11963 | 0.0 | 7.03 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.04 Other | | 0.1364 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54134 ave 54134 max 54134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54134 Ave neighs/atom = 466.672 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330342 -20.65 -20.65 5.4900285 -2.215875 1.8763127 16.809648 -20.65 0 1330400 -20.650017 -20.650017 -0.10524701 -0.042795472 -0.049814822 -0.22313074 -20.650017 0 1330500 -20.650017 -20.650017 -0.18492585 -0.021093811 -0.11859819 -0.41508553 -20.650017 0 1330600 -20.650017 -20.650017 -0.0075070688 -0.048942047 -0.0083907283 0.034811569 -20.650017 0 1330700 -20.650017 -20.650017 -0.0052265351 -0.021089013 -0.024910414 0.030319822 -20.650017 0 1330800 -20.650017 -20.650017 -0.0006012823 -0.0010934459 0.0001489281 -0.00085932914 -20.650017 0 1330900 -20.650017 -20.650017 -0.00020084812 -0.00042258539 2.2076009e-05 -0.00020203498 -20.650017 0 1331000 -20.650017 -20.650017 -5.1102418e-05 -4.753859e-05 -5.3937633e-05 -5.1831031e-05 -20.650017 0 1331100 -20.650017 -20.650017 -2.082887e-05 -1.3874877e-06 -3.7547231e-05 -2.3551892e-05 -20.650017 0 1331200 -20.650017 -20.650017 2.3854984e-07 1.1055848e-05 7.9340861e-06 -1.8274284e-05 -20.650017 0 1331300 -20.650017 -20.650017 5.3740172e-06 1.5291729e-06 1.0529192e-05 4.0636868e-06 -20.650017 0 1331400 -20.650017 -20.650017 -1.1141472e-06 -1.1159009e-06 -1.1218133e-06 -1.1047273e-06 -20.650017 0 1331500 -20.650017 -20.650017 -4.0315235e-09 1.1645817e-08 -8.2336267e-09 -1.550676e-08 -20.650017 0 1331565 -20.650017 -20.650017 1.2092151e-09 8.1606833e-10 1.5833349e-09 1.228242e-09 -20.650017 0 Loop time of 3.88576 on 1 procs for 1223 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6500000042 -20.650017034 -20.650017034 Force two-norm initial, final = 0.0225873 2.93824e-12 Force max component initial, final = 0.0214517 2.02069e-12 Final line search alpha, max atom move = 1 2.02069e-12 Iterations, force evaluations = 1223 2443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3127 | 3.3127 | 3.3127 | 0.0 | 85.25 Neigh | 0.0081136 | 0.0081136 | 0.0081136 | 0.0 | 0.21 Comm | 0.13927 | 0.13927 | 0.13927 | 0.0 | 3.58 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.01 Modify | 0.0015254 | 0.0015254 | 0.0015254 | 0.0 | 0.04 Other | | 0.4238 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54135 ave 54135 max 54135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54135 Ave neighs/atom = 466.681 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 : 1331565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331565 -20.650401 -20.650401 -1.8096106 0.5700213 -0.62450447 -5.3743486 -20.650401 0 1331600 -20.650404 -20.650404 -0.76119256 -0.35520722 -1.5354273 -0.39294314 -20.650404 0 1331700 -20.650404 -20.650404 0.27017235 0.1350646 0.29331896 0.38213347 -20.650404 0 1331800 -20.650404 -20.650404 0.0038618879 0.0042529387 -0.0013580355 0.0086907606 -20.650404 0 1331900 -20.650404 -20.650404 -0.0045664246 -0.018189931 0.028225434 -0.023734777 -20.650404 0 1332000 -20.650404 -20.650404 0.00014916676 0.00013143374 8.9553373e-05 0.00022651316 -20.650404 0 1332100 -20.650404 -20.650404 1.1658401e-05 0.00016042578 -2.5193654e-06 -0.00012293121 -20.650404 0 1332200 -20.650404 -20.650404 -3.3257394e-06 -1.7514023e-06 -4.4841572e-06 -3.7416588e-06 -20.650404 0 1332229 -20.650404 -20.650404 -5.8911829e-06 -7.3802706e-06 -1.1895695e-05 1.6024167e-06 -20.650404 0 Loop time of 2.09927 on 1 procs for 664 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.650400972 -20.6504042651 -20.6504042651 Force two-norm initial, final = 0.00740021 1.81653e-08 Force max component initial, final = 0.00685889 1.51813e-08 Final line search alpha, max atom move = 1 1.51813e-08 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8311 | 1.8311 | 1.8311 | 0.0 | 87.23 Neigh | 0.0027108 | 0.0027108 | 0.0027108 | 0.0 | 0.13 Comm | 0.038188 | 0.038188 | 0.038188 | 0.0 | 1.82 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.04 Other | | 0.2262 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54144 ave 54144 max 54144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54144 Ave neighs/atom = 466.759 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 : 1332229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332229 -20.65242 -20.65242 -8.5257508 3.4736592 -3.1977083 -25.853203 -20.65242 0 1332300 -20.652458 -20.652458 -0.072570604 -0.00012248982 0.32138754 -0.53897686 -20.652458 0 1332400 -20.652458 -20.652458 -0.11248721 -0.19525475 -0.25977529 0.1175684 -20.652458 0 1332500 -20.652458 -20.652458 0.0010791745 -0.00086889063 -0.0039959793 0.0081023935 -20.652458 0 1332590 -20.652458 -20.652458 8.0073889e-06 9.014568e-06 5.4891671e-06 9.5184316e-06 -20.652458 0 Loop time of 1.18937 on 1 procs for 361 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6524202532 -20.6524579263 -20.6524579263 Force two-norm initial, final = 0.0346774 1.60756e-07 Force max component initial, final = 0.032994 3.496e-08 Final line search alpha, max atom move = 0.5 1.748e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0116 | 1.0116 | 1.0116 | 0.0 | 85.06 Neigh | 0.0089309 | 0.0089309 | 0.0089309 | 0.0 | 0.75 Comm | 0.038517 | 0.038517 | 0.038517 | 0.0 | 3.24 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.05 Other | | 0.1297 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54163 ave 54163 max 54163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54163 Ave neighs/atom = 466.922 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 : 1332590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332590 -20.65606 -20.65606 -14.893159 6.5121932 -5.330873 -45.860797 -20.65606 0 1332600 -20.656156 -20.656156 4.6547469 3.0283822 -1.3720571 12.307916 -20.656156 0 1332700 -20.656178 -20.656178 -0.09738029 -0.24008424 0.019516617 -0.07157325 -20.656178 0 1332800 -20.656178 -20.656178 -0.029673868 -0.052233112 -0.034482125 -0.0023063663 -20.656178 0 1332900 -20.656178 -20.656178 -0.0027853491 -0.0014353432 -0.0052757168 -0.0016449872 -20.656178 0 1333000 -20.656178 -20.656178 0.0051863678 0.0010447487 -0.0020102129 0.016524568 -20.656178 0 1333049 -20.656178 -20.656178 0.0017179068 0.0021826336 0.0019080871 0.0010629997 -20.656178 0 Loop time of 1.45032 on 1 procs for 459 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.656060098 -20.6561779967 -20.6561779967 Force two-norm initial, final = 0.0614841 4.06307e-06 Force max component initial, final = 0.0585226 2.78475e-06 Final line search alpha, max atom move = 1 2.78475e-06 Iterations, force evaluations = 459 917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1824 | 1.1824 | 1.1824 | 0.0 | 81.53 Neigh | 0.023148 | 0.023148 | 0.023148 | 0.0 | 1.60 Comm | 0.079005 | 0.079005 | 0.079005 | 0.0 | 5.45 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.04 Other | | 0.165 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54179 ave 54179 max 54179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54179 Ave neighs/atom = 467.06 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 : 1333049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333049 -20.661317 -20.661317 -21.112125 8.1294602 -7.4096215 -64.056213 -20.661317 0 1333100 -20.661547 -20.661547 -4.9599489 -7.9036772 -4.0073712 -2.9687982 -20.661547 0 1333200 -20.661556 -20.661556 0.41749598 0.56399878 0.073970633 0.61451852 -20.661556 0 1333300 -20.661556 -20.661556 -0.22540665 -0.047586558 -0.31646753 -0.31216588 -20.661556 0 1333400 -20.661556 -20.661556 0.018293168 0.036489117 0.0058399323 0.012550454 -20.661556 0 1333500 -20.661556 -20.661556 0.0097677016 0.0064152983 0.0010337777 0.021854029 -20.661556 0 1333600 -20.661556 -20.661556 0.0048322793 0.0056826887 0.0044985648 0.0043155844 -20.661556 0 1333629 -20.661556 -20.661556 -0.0036124461 -0.00577857 -0.0045404971 -0.00051827126 -20.661556 0 Loop time of 1.92785 on 1 procs for 580 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6613171515 -20.6615557328 -20.6615557328 Force two-norm initial, final = 0.0857879 9.73337e-06 Force max component initial, final = 0.0817292 7.37104e-06 Final line search alpha, max atom move = 1 7.37104e-06 Iterations, force evaluations = 580 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5753 | 1.5753 | 1.5753 | 0.0 | 81.71 Neigh | 0.086262 | 0.086262 | 0.086262 | 0.0 | 4.47 Comm | 0.060082 | 0.060082 | 0.060082 | 0.0 | 3.12 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.04 Other | | 0.2053 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54314 ave 54314 max 54314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54314 Ave neighs/atom = 468.224 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 : 1333629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333629 -20.668157 -20.668157 -27.311147 9.8925906 -9.980618 -81.845413 -20.668157 0 1333700 -20.66854 -20.66854 -1.0809047 -2.5530938 0.50933217 -1.1989525 -20.66854 0 1333800 -20.668547 -20.668547 0.15645101 1.1359995 -1.70575 1.0391035 -20.668547 0 1333900 -20.66855 -20.66855 -0.17621749 -0.058038527 0.37110078 -0.84171473 -20.66855 0 1334000 -20.668551 -20.668551 0.054692616 0.10269801 -0.3957219 0.45710173 -20.668551 0 1334100 -20.668552 -20.668552 0.02338078 0.0059204551 1.9395533e-05 0.06420249 -20.668552 0 1334200 -20.668552 -20.668552 -0.00033630032 -0.00078148776 -0.000795651 0.0005682378 -20.668552 0 1334300 -20.668552 -20.668552 -0.00010319139 -0.0001009394 -8.9046576e-05 -0.00011958821 -20.668552 0 1334400 -20.668552 -20.668552 1.7273203e-06 -8.7480781e-07 -5.7139748e-07 6.6281661e-06 -20.668552 0 1334500 -20.668552 -20.668552 7.4735749e-06 5.9700636e-06 6.1745766e-06 1.0276084e-05 -20.668552 0 1334600 -20.668552 -20.668552 3.1653935e-06 4.405137e-06 4.2987603e-06 7.9228309e-07 -20.668552 0 1334662 -20.668552 -20.668552 -2.2699601e-07 4.4649011e-07 3.8438248e-07 -1.5118606e-06 -20.668552 0 Loop time of 3.27815 on 1 procs for 1033 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6681570156 -20.668551539 -20.668551539 Force two-norm initial, final = 0.109593 2.14209e-09 Force max component initial, final = 0.104404 1.92859e-09 Final line search alpha, max atom move = 1 1.92859e-09 Iterations, force evaluations = 1033 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6538 | 2.6538 | 2.6538 | 0.0 | 80.95 Neigh | 0.065819 | 0.065819 | 0.065819 | 0.0 | 2.01 Comm | 0.19753 | 0.19753 | 0.19753 | 0.0 | 6.03 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.0012643 | 0.0012643 | 0.0012643 | 0.0 | 0.04 Other | | 0.3595 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54335 ave 54335 max 54335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54335 Ave neighs/atom = 468.405 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 : 1334662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334662 -20.676484 -20.676484 -31.765628 12.70253 -11.45817 -96.541243 -20.676484 0 1334700 -20.677004 -20.677004 -1.3578339 -1.9297617 -6.6124153 4.4686752 -20.677004 0 1334800 -20.677048 -20.677048 -0.08243212 -0.01136525 -0.15620492 -0.079726186 -20.677048 0 1334900 -20.677048 -20.677048 -0.030824078 -0.081596377 -0.025283492 0.014407636 -20.677048 0 1335000 -20.677048 -20.677048 -0.061529466 -0.071377814 -0.02270635 -0.090504234 -20.677048 0 1335100 -20.677048 -20.677048 -0.0032584613 -0.006381022 -0.00051980277 -0.0028745592 -20.677048 0 1335200 -20.677048 -20.677048 0.00040741494 0.00015545343 0.00081442685 0.00025236455 -20.677048 0 1335300 -20.677048 -20.677048 -0.00014715361 -0.00016361066 -0.00044233469 0.00016448453 -20.677048 0 1335368 -20.677048 -20.677048 -6.04198e-08 4.9957982e-08 -3.0472608e-07 7.3508696e-08 -20.677048 0 Loop time of 2.21865 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6764840642 -20.6770480826 -20.6770480826 Force two-norm initial, final = 0.129441 4.32572e-08 Force max component initial, final = 0.123115 1.03898e-08 Final line search alpha, max atom move = 0.5 5.19488e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.81 | 1.81 | 1.81 | 0.0 | 81.58 Neigh | 0.052408 | 0.052408 | 0.052408 | 0.0 | 2.36 Comm | 0.10934 | 0.10934 | 0.10934 | 0.0 | 4.93 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.04 Other | | 0.2459 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54385 ave 54385 max 54385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54385 Ave neighs/atom = 468.836 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 : 1335368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335368 -20.686055 -20.686055 -36.286854 13.801306 -13.711896 -108.94997 -20.686055 0 1335400 -20.686717 -20.686717 2.4795779 -4.0815765 22.532292 -11.011982 -20.686717 0 1335500 -20.686774 -20.686774 -1.484601 -2.4684818 -1.2903927 -0.69492862 -20.686774 0 1335600 -20.686777 -20.686777 0.47532423 1.4033431 -0.17835229 0.20098184 -20.686777 0 1335700 -20.686778 -20.686778 0.15055875 -0.048808048 0.37984233 0.12064196 -20.686778 0 1335800 -20.686778 -20.686778 -0.0076251396 -0.0030908924 0.015431218 -0.035215744 -20.686778 0 1335900 -20.686778 -20.686778 0.00034771185 0.0011849835 0.00028589645 -0.00042774441 -20.686778 0 1336000 -20.686778 -20.686778 8.4529879e-05 0.00017067964 2.0715302e-05 6.21947e-05 -20.686778 0 1336060 -20.686778 -20.686778 3.3420962e-06 -3.0089367e-06 1.2704505e-05 3.3072051e-07 -20.686778 0 Loop time of 2.30796 on 1 procs for 692 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6860551535 -20.6867783008 -20.6867783008 Force two-norm initial, final = 0.146065 1.82161e-08 Force max component initial, final = 0.138894 1.61912e-08 Final line search alpha, max atom move = 1 1.61912e-08 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8684 | 1.8684 | 1.8684 | 0.0 | 80.96 Neigh | 0.089565 | 0.089565 | 0.089565 | 0.0 | 3.88 Comm | 0.099384 | 0.099384 | 0.099384 | 0.0 | 4.31 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.04 Other | | 0.2495 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54369 ave 54369 max 54369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54369 Ave neighs/atom = 468.698 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 : 1336060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336060 -20.696386 -20.696386 -38.206307 14.909995 -15.77968 -113.74924 -20.696386 0 1336100 -20.697156 -20.697156 6.5155076 4.3626655 0.67736254 14.506495 -20.697156 0 1336200 -20.697196 -20.697196 -0.15764422 0.41932562 -0.53502804 -0.35723024 -20.697196 0 1336300 -20.697197 -20.697197 0.15778248 0.20290508 0.20790698 0.062535381 -20.697197 0 1336400 -20.697197 -20.697197 -0.014978571 -0.017784006 -0.0070717693 -0.020079937 -20.697197 0 1336500 -20.697197 -20.697197 -0.00017685036 -0.00050251265 0.00072321872 -0.00075125716 -20.697197 0 1336600 -20.697197 -20.697197 -4.7463638e-06 1.1069354e-05 4.5074937e-06 -2.9815939e-05 -20.697197 0 1336670 -20.697197 -20.697197 -1.4157451e-06 6.940233e-06 -5.1130862e-06 -6.0743822e-06 -20.697197 0 Loop time of 2.05025 on 1 procs for 610 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6963858137 -20.6971974447 -20.6971974447 Force two-norm initial, final = 0.152911 1.51156e-08 Force max component initial, final = 0.14496 8.84006e-09 Final line search alpha, max atom move = 1 8.84006e-09 Iterations, force evaluations = 610 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6825 | 1.6825 | 1.6825 | 0.0 | 82.06 Neigh | 0.039778 | 0.039778 | 0.039778 | 0.0 | 1.94 Comm | 0.10244 | 0.10244 | 0.10244 | 0.0 | 5.00 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.04 Other | | 0.2247 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54441 ave 54441 max 54441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54441 Ave neighs/atom = 469.319 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 : 1336670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336670 -20.706597 -20.706597 -37.391478 15.089039 -16.858321 -110.40515 -20.706597 0 1336700 -20.707305 -20.707305 1.8401954 2.2050273 2.8583406 0.45721835 -20.707305 0 1336800 -20.707357 -20.707357 1.1530872 1.1706695 0.82679773 1.4617945 -20.707357 0 1336900 -20.707359 -20.707359 0.30690272 -0.014869858 -0.44181697 1.377395 -20.707359 0 1337000 -20.70736 -20.70736 0.1150078 0.2707765 0.28242045 -0.20817354 -20.70736 0 1337100 -20.707361 -20.707361 -0.080669911 -0.041622153 -0.084196274 -0.11619131 -20.707361 0 1337200 -20.707361 -20.707361 -0.00028183837 -0.0038234055 0.0042369113 -0.0012590209 -20.707361 0 1337300 -20.707361 -20.707361 -1.9295484e-05 -0.00017665266 7.6049896e-05 4.2716309e-05 -20.707361 0 1337357 -20.707361 -20.707361 1.8895662e-07 3.4708447e-07 -1.0773406e-06 1.297126e-06 -20.707361 0 Loop time of 2.31234 on 1 procs for 687 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.706596778 -20.7073612573 -20.7073612573 Force two-norm initial, final = 0.148764 4.92767e-09 Force max component initial, final = 0.140645 1.65252e-09 Final line search alpha, max atom move = 1 1.65252e-09 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8237 | 1.8237 | 1.8237 | 0.0 | 78.87 Neigh | 0.091129 | 0.091129 | 0.091129 | 0.0 | 3.94 Comm | 0.07091 | 0.07091 | 0.07091 | 0.0 | 3.07 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.03 Other | | 0.3256 | | | 14.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54441 ave 54441 max 54441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54441 Ave neighs/atom = 469.319 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 : 1337357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337357 -20.715289 -20.715289 -30.96911 14.88813 -16.626237 -91.169223 -20.715289 0 1337400 -20.7158 -20.7158 6.1658956 1.1341829 5.1239882 12.239516 -20.7158 0 1337500 -20.715822 -20.715822 -0.14572751 0.55048698 -0.13414968 -0.85351983 -20.715822 0 1337600 -20.715822 -20.715822 0.079464226 0.0061234034 -0.032466354 0.26473563 -20.715822 0 1337700 -20.715822 -20.715822 -0.037345133 0.029103465 0.04393937 -0.18507823 -20.715822 0 1337800 -20.715822 -20.715822 -0.022564359 0.082695872 -0.026846876 -0.12354207 -20.715822 0 1337900 -20.715822 -20.715822 0.002353151 0.0036907951 0.0072330186 -0.0038643607 -20.715822 0 1338000 -20.715822 -20.715822 -0.0029050513 -0.0048677261 0.0017391436 -0.0055865713 -20.715822 0 1338100 -20.715822 -20.715822 0.002227436 0.0018541447 0.0025463528 0.0022818106 -20.715822 0 1338188 -20.715822 -20.715822 5.9471844e-05 6.1549691e-06 8.5605349e-05 8.6655215e-05 -20.715822 0 Loop time of 2.71628 on 1 procs for 831 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7152890998 -20.7158220086 -20.7158220086 Force two-norm initial, final = 0.123958 1.56109e-07 Force max component initial, final = 0.116099 1.10358e-07 Final line search alpha, max atom move = 1 1.10358e-07 Iterations, force evaluations = 831 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1416 | 2.1416 | 2.1416 | 0.0 | 78.84 Neigh | 0.070534 | 0.070534 | 0.070534 | 0.0 | 2.60 Comm | 0.1074 | 0.1074 | 0.1074 | 0.0 | 3.95 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.04 Other | | 0.3955 | | | 14.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54437 ave 54437 max 54437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54437 Ave neighs/atom = 469.284 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 : 1338188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338188 -20.72062 -20.72062 -18.684711 13.813194 -14.639036 -55.228289 -20.72062 0 1338200 -20.720784 -20.720784 0.22194822 -8.5241108 7.7916653 1.3982902 -20.720784 0 1338300 -20.720822 -20.720822 -0.18344283 -0.45666757 1.2206238 -1.3142847 -20.720822 0 1338400 -20.720822 -20.720822 -0.03727835 0.1017238 -0.11076848 -0.10279037 -20.720822 0 1338500 -20.720822 -20.720822 0.002023742 0.0054698736 0.023433669 -0.022832317 -20.720822 0 1338600 -20.720822 -20.720822 -0.0002398273 0.0022399618 -0.00042597404 -0.0025334697 -20.720822 0 1338700 -20.720822 -20.720822 -0.00029027999 -0.00042996458 0.00012265403 -0.00056352941 -20.720822 0 1338729 -20.720822 -20.720822 -1.997998e-05 0.00012570175 -7.8213482e-05 -0.00010742821 -20.720822 0 Loop time of 1.80222 on 1 procs for 541 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7206199912 -20.7208220749 -20.7208220749 Force two-norm initial, final = 0.0775659 2.62025e-07 Force max component initial, final = 0.0703102 1.5998e-07 Final line search alpha, max atom move = 1 1.5998e-07 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.468 | 1.468 | 1.468 | 0.0 | 81.46 Neigh | 0.028421 | 0.028421 | 0.028421 | 0.0 | 1.58 Comm | 0.097603 | 0.097603 | 0.097603 | 0.0 | 5.42 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.04 Other | | 0.2073 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54505 ave 54505 max 54505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54505 Ave neighs/atom = 469.871 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 : 1338729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338729 -20.720866 -20.720866 -0.074391339 11.284774 -10.228219 -1.2797289 -20.720866 0 1338800 -20.720884 -20.720884 -0.10939338 -0.088949959 -0.3458961 0.10666592 -20.720884 0 1338900 -20.720885 -20.720885 0.035413307 0.059394413 -0.0018903586 0.048735865 -20.720885 0 1339000 -20.720885 -20.720885 0.00057587048 0.00054059774 0.00064194797 0.00054506572 -20.720885 0 1339100 -20.720885 -20.720885 0.00013328042 0.00035416892 -8.5932697e-05 0.00013160502 -20.720885 0 1339200 -20.720885 -20.720885 -4.2859913e-07 1.1357029e-06 -1.5175532e-06 -9.0394711e-07 -20.720885 0 1339300 -20.720885 -20.720885 3.9777521e-08 8.7836873e-08 7.9148129e-08 -4.7652441e-08 -20.720885 0 1339341 -20.720885 -20.720885 -3.3561375e-09 -6.2356889e-09 -1.9506959e-09 -1.8820275e-09 -20.720885 0 Loop time of 1.98182 on 1 procs for 612 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7208664761 -20.7208847462 -20.7208847462 Force two-norm initial, final = 0.0204161 8.69629e-12 Force max component initial, final = 0.0143641 7.93669e-12 Final line search alpha, max atom move = 1 7.93669e-12 Iterations, force evaluations = 612 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6736 | 1.6736 | 1.6736 | 0.0 | 84.45 Neigh | 0.0040846 | 0.0040846 | 0.0040846 | 0.0 | 0.21 Comm | 0.079834 | 0.079834 | 0.079834 | 0.0 | 4.03 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.04 Other | | 0.2234 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54501 ave 54501 max 54501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54501 Ave neighs/atom = 469.836 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 : 1339341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339341 -20.715422 -20.715422 21.406151 7.8047711 -4.3108302 60.724512 -20.715422 0 1339400 -20.715643 -20.715643 0.064234087 0.4276272 -0.16941463 -0.065510313 -20.715643 0 1339500 -20.715646 -20.715646 -0.28182142 -0.21510429 -0.36259856 -0.26776141 -20.715646 0 1339600 -20.715646 -20.715646 -0.1415245 -0.17251599 -0.22186921 -0.030188297 -20.715646 0 1339700 -20.715646 -20.715646 0.093323864 -0.14770655 0.45855344 -0.030875293 -20.715646 0 1339800 -20.715646 -20.715646 0.00077143866 0.0027918611 -0.0066317827 0.0061542375 -20.715646 0 1339900 -20.715646 -20.715646 1.5411422e-05 8.0224505e-05 5.7851105e-05 -9.1841343e-05 -20.715646 0 1340000 -20.715646 -20.715646 -9.1196048e-07 -1.1086204e-06 -1.3581206e-06 -2.6914039e-07 -20.715646 0 1340058 -20.715646 -20.715646 -2.2090333e-10 -7.1233728e-09 8.2242125e-09 -1.7635497e-09 -20.715646 0 Loop time of 2.42082 on 1 procs for 717 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7154224973 -20.7156462054 -20.7156462054 Force two-norm initial, final = 0.0814046 6.43207e-11 Force max component initial, final = 0.0772944 1.40315e-11 Final line search alpha, max atom move = 0.5 7.01576e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9923 | 1.9923 | 1.9923 | 0.0 | 82.30 Neigh | 0.036268 | 0.036268 | 0.036268 | 0.0 | 1.50 Comm | 0.12059 | 0.12059 | 0.12059 | 0.0 | 4.98 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.04 Other | | 0.2706 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54521 ave 54521 max 54521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54521 Ave neighs/atom = 470.009 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 : 1340058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340058 -20.705387 -20.705387 39.880925 2.5112408 1.2464428 115.88509 -20.705387 0 1340100 -20.706077 -20.706077 1.2801701 0.98270422 1.9045492 0.95325683 -20.706077 0 1340200 -20.706113 -20.706113 -0.13384354 -0.51230735 -0.23530188 0.34607863 -20.706113 0 1340300 -20.706115 -20.706115 0.13125825 0.47545903 -0.23595885 0.15427455 -20.706115 0 1340400 -20.706115 -20.706115 -0.17212347 -0.043912169 -0.41299517 -0.059463071 -20.706115 0 1340500 -20.706116 -20.706116 -0.0079525319 -0.0046385443 -0.01201927 -0.0071997814 -20.706116 0 1340600 -20.706116 -20.706116 -0.0014535622 0.0016274115 0.0011345603 -0.0071226585 -20.706116 0 1340639 -20.706116 -20.706116 0.00020368954 0.00053196714 -5.6013728e-05 0.0001351152 -20.706116 0 Loop time of 1.91644 on 1 procs for 581 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7053865262 -20.7061155571 -20.7061155571 Force two-norm initial, final = 0.153465 1.27372e-06 Force max component initial, final = 0.147532 6.77525e-07 Final line search alpha, max atom move = 1 6.77525e-07 Iterations, force evaluations = 581 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5482 | 1.5482 | 1.5482 | 0.0 | 80.79 Neigh | 0.087591 | 0.087591 | 0.087591 | 0.0 | 4.57 Comm | 0.04814 | 0.04814 | 0.04814 | 0.0 | 2.51 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.04 Other | | 0.2316 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54493 ave 54493 max 54493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54493 Ave neighs/atom = 469.767 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 : 1340639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340639 -20.692848 -20.692848 51.940278 -2.0370902 5.2735881 152.58434 -20.692848 0 1340700 -20.694023 -20.694023 0.27823957 -9.1607319 9.4855165 0.50993414 -20.694023 0 1340800 -20.694047 -20.694047 -0.08985834 -0.34649536 -0.049557637 0.12647798 -20.694047 0 1340900 -20.694051 -20.694051 0.048131406 -0.20855866 0.40617195 -0.053219072 -20.694051 0 1341000 -20.694051 -20.694051 0.015379719 0.056375593 -0.019746874 0.0095104396 -20.694051 0 1341047 -20.694051 -20.694051 -0.00036462443 -0.00091556955 -0.00060097012 0.00042266637 -20.694051 0 Loop time of 1.36607 on 1 procs for 408 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6928483207 -20.6940506909 -20.6940506909 Force two-norm initial, final = 0.202001 3.28609e-06 Force max component initial, final = 0.194316 1.16662e-06 Final line search alpha, max atom move = 1 1.16662e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.103 | 1.103 | 1.103 | 0.0 | 80.74 Neigh | 0.11111 | 0.11111 | 0.11111 | 0.0 | 8.13 Comm | 0.042159 | 0.042159 | 0.042159 | 0.0 | 3.09 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.04 Other | | 0.1092 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54459 ave 54459 max 54459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54459 Ave neighs/atom = 469.474 Neighbor list builds = 49 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 : 1341047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341047 -20.679727 -20.679727 55.97449 -7.222652 7.3348893 167.81123 -20.679727 0 1341100 -20.681096 -20.681096 -2.688995 -1.0787527 -5.7935057 -1.1947265 -20.681096 0 1341200 -20.681139 -20.681139 -0.0099501769 -0.0071106937 -0.0079058475 -0.01483399 -20.681139 0 1341300 -20.681139 -20.681139 -0.065918036 -0.3034168 0.076432004 0.029230687 -20.681139 0 1341400 -20.681139 -20.681139 -0.017587531 -0.020860949 0.1645329 -0.19643455 -20.681139 0 1341500 -20.681139 -20.681139 0.00029114455 -0.0026078509 -0.0026757105 0.006156995 -20.681139 0 1341600 -20.681139 -20.681139 0.0051047667 0.0042385923 0.0073307757 0.0037449321 -20.681139 0 1341700 -20.681139 -20.681139 -8.0089875e-06 2.3288567e-05 -5.2826193e-06 -4.2032911e-05 -20.681139 0 1341800 -20.681139 -20.681139 2.3177274e-06 1.7983022e-06 3.7855957e-06 1.3692841e-06 -20.681139 0 1341900 -20.681139 -20.681139 2.3484409e-07 3.7244642e-07 1.3458157e-08 3.1862768e-07 -20.681139 0 1342000 -20.681139 -20.681139 7.6370329e-10 2.0066244e-10 1.1816244e-09 9.0882303e-10 -20.681139 0 1342039 -20.681139 -20.681139 -4.5958481e-10 3.5192745e-10 -1.3122158e-09 -4.1846606e-10 -20.681139 0 Loop time of 3.25045 on 1 procs for 992 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6797266868 -20.6811390017 -20.6811390017 Force two-norm initial, final = 0.222339 2.36456e-12 Force max component initial, final = 0.213799 1.67251e-12 Final line search alpha, max atom move = 1 1.67251e-12 Iterations, force evaluations = 992 1981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.623 | 2.623 | 2.623 | 0.0 | 80.70 Neigh | 0.077795 | 0.077795 | 0.077795 | 0.0 | 2.39 Comm | 0.1372 | 0.1372 | 0.1372 | 0.0 | 4.22 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.013439 | 0.013439 | 0.013439 | 0.0 | 0.41 Other | | 0.3987 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54469 ave 54469 max 54469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54469 Ave neighs/atom = 469.56 Neighbor list builds = 31 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 : 1342039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342039 -20.667222 -20.667222 55.446862 -9.5955402 8.103632 167.83249 -20.667222 0 1342100 -20.668566 -20.668566 -5.1855032 -3.9517194 -12.295814 0.69102395 -20.668566 0 1342200 -20.668598 -20.668598 0.028947177 0.12090568 -0.05773836 0.023674214 -20.668598 0 1342300 -20.668599 -20.668599 -0.17828671 -0.31693294 -0.11144756 -0.10647963 -20.668599 0 1342400 -20.668599 -20.668599 0.0013760078 0.0059039357 0.0061911082 -0.0079670204 -20.668599 0 1342500 -20.668599 -20.668599 0.00033001188 -3.3590676e-06 0.00080506893 0.00018832577 -20.668599 0 1342529 -20.668599 -20.668599 -7.0681398e-05 -0.00050824585 0.00035484015 -5.8638497e-05 -20.668599 0 Loop time of 1.67935 on 1 procs for 490 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6672217653 -20.6685986843 -20.6685986843 Force two-norm initial, final = 0.222377 7.99403e-07 Force max component initial, final = 0.213927 6.48216e-07 Final line search alpha, max atom move = 1 6.48216e-07 Iterations, force evaluations = 490 979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3469 | 1.3469 | 1.3469 | 0.0 | 80.20 Neigh | 0.095924 | 0.095924 | 0.095924 | 0.0 | 5.71 Comm | 0.065578 | 0.065578 | 0.065578 | 0.0 | 3.90 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.04 Other | | 0.1702 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54380 ave 54380 max 54380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54380 Ave neighs/atom = 468.793 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 : 1342529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342529 -20.655982 -20.655982 50.309176 -11.574065 7.5917789 154.90981 -20.655982 0 1342600 -20.657134 -20.657134 -1.170186 -0.043613038 -1.2562758 -2.210669 -20.657134 0 1342700 -20.657157 -20.657157 0.18553836 0.008478099 0.27309209 0.27504489 -20.657157 0 1342800 -20.657157 -20.657157 0.0030751143 -0.0051563531 0.015842285 -0.0014605887 -20.657157 0 1342898 -20.657157 -20.657157 -6.5360488e-05 -7.706167e-05 -4.3539132e-05 -7.5480661e-05 -20.657157 0 Loop time of 1.26989 on 1 procs for 369 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6559822614 -20.6571572088 -20.6571572088 Force two-norm initial, final = 0.205477 5.17686e-07 Force max component initial, final = 0.197551 1.59722e-07 Final line search alpha, max atom move = 0.5 7.98611e-08 Iterations, force evaluations = 369 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0273 | 1.0273 | 1.0273 | 0.0 | 80.90 Neigh | 0.06895 | 0.06895 | 0.06895 | 0.0 | 5.43 Comm | 0.061413 | 0.061413 | 0.061413 | 0.0 | 4.84 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.04 Other | | 0.1117 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54319 ave 54319 max 54319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54319 Ave neighs/atom = 468.267 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 : 1342898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342898 -20.646269 -20.646269 44.835378 -10.873824 7.1935657 138.18639 -20.646269 0 1342900 -20.646331 -20.646331 2.8658439 15.891915 13.409295 -20.703678 -20.646331 0 1343000 -20.647191 -20.647191 1.1805853 -0.14081038 0.5887979 3.0937683 -20.647191 0 1343100 -20.647192 -20.647192 0.30680583 -0.010088117 1.2640689 -0.33356333 -20.647192 0 1343200 -20.647192 -20.647192 -0.040950118 -0.029390997 -0.096320763 0.0028614069 -20.647192 0 1343300 -20.647192 -20.647192 -0.052489388 -0.023122405 -0.084406295 -0.049939463 -20.647192 0 1343400 -20.647192 -20.647192 0.00066078118 -0.017165686 -0.00012749859 0.019275528 -20.647192 0 1343500 -20.647192 -20.647192 0.0026020622 0.0028180951 0.0028024031 0.0021856883 -20.647192 0 1343600 -20.647192 -20.647192 0.00024909519 -2.5384502e-05 0.00053101708 0.00024165299 -20.647192 0 1343614 -20.647192 -20.647192 -1.8369712e-05 -1.9660124e-05 -1.6925157e-05 -1.8523855e-05 -20.647192 0 Loop time of 2.37325 on 1 procs for 716 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6462688142 -20.6471921156 -20.6471921156 Force two-norm initial, final = 0.183205 1.70967e-07 Force max component initial, final = 0.176304 3.77621e-08 Final line search alpha, max atom move = 0.5 1.8881e-08 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9111 | 1.9111 | 1.9111 | 0.0 | 80.53 Neigh | 0.088952 | 0.088952 | 0.088952 | 0.0 | 3.75 Comm | 0.16427 | 0.16427 | 0.16427 | 0.0 | 6.92 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.04 Other | | 0.2079 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54258 ave 54258 max 54258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54258 Ave neighs/atom = 467.741 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 : 1343614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343614 -20.638178 -20.638178 37.432955 -10.254511 6.1867269 116.36665 -20.638178 0 1343700 -20.638834 -20.638834 -4.4507806 -9.2504875 2.4641288 -6.5659833 -20.638834 0 1343800 -20.638842 -20.638842 0.0002220974 -0.032116632 0.025579817 0.0072031069 -20.638842 0 1343900 -20.638842 -20.638842 0.28579302 0.29489686 0.31376042 0.24872179 -20.638842 0 1344000 -20.638842 -20.638842 -0.01762359 0.017119113 -0.046795641 -0.023194241 -20.638842 0 1344100 -20.638842 -20.638842 -0.00010328593 0.00090286142 -0.00077838176 -0.00043433747 -20.638842 0 1344200 -20.638842 -20.638842 -1.2124346e-06 1.8733018e-05 -8.7178748e-06 -1.3652447e-05 -20.638842 0 1344300 -20.638842 -20.638842 -9.8375937e-09 4.3926425e-08 -1.4195338e-08 -5.9243868e-08 -20.638842 0 1344338 -20.638842 -20.638842 -9.1797596e-10 1.6153626e-08 -1.9426812e-08 5.1925841e-10 -20.638842 0 Loop time of 2.35884 on 1 procs for 724 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6381782103 -20.6388417718 -20.6388417718 Force two-norm initial, final = 0.154389 7.32157e-11 Force max component initial, final = 0.148528 2.48039e-11 Final line search alpha, max atom move = 0.5 1.2402e-11 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9235 | 1.9235 | 1.9235 | 0.0 | 81.54 Neigh | 0.10104 | 0.10104 | 0.10104 | 0.0 | 4.28 Comm | 0.072139 | 0.072139 | 0.072139 | 0.0 | 3.06 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.04 Other | | 0.2611 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54274 ave 54274 max 54274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54274 Ave neighs/atom = 467.879 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 : 1344338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344338 -20.631699 -20.631699 29.629421 -8.9953635 4.7515101 93.132117 -20.631699 0 1344400 -20.632114 -20.632114 -0.69568996 2.5045503 -4.6161922 0.024572039 -20.632114 0 1344500 -20.63213 -20.63213 -0.70864282 1.2434695 -0.067747441 -3.3016505 -20.63213 0 1344600 -20.632132 -20.632132 0.3396096 0.08694216 0.19435947 0.73752716 -20.632132 0 1344700 -20.632132 -20.632132 0.047443304 0.39783615 0.13473494 -0.39024118 -20.632132 0 1344800 -20.632133 -20.632133 0.0021760796 -0.0041710241 0.0022430938 0.0084561689 -20.632133 0 1344900 -20.632133 -20.632133 0.00052080048 -0.0028012869 0.00010993848 0.0042537499 -20.632133 0 1345000 -20.632133 -20.632133 -0.010720211 -0.012449204 -0.0087621776 -0.010949253 -20.632133 0 1345100 -20.632133 -20.632133 0.001168679 0.0015339078 0.0014431215 0.00052900757 -20.632133 0 1345200 -20.632133 -20.632133 -0.0010391104 -0.00029901577 -0.00033466155 -0.002483654 -20.632133 0 1345300 -20.632133 -20.632133 -0.00016483464 -0.00041732794 -0.00041213985 0.00033496386 -20.632133 0 1345399 -20.632133 -20.632133 -3.2528002e-08 1.6687675e-07 1.4843765e-07 -4.1289841e-07 -20.632133 0 Loop time of 3.40109 on 1 procs for 1061 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6316990519 -20.6321325264 -20.6321325264 Force two-norm initial, final = 0.12367 2.37683e-08 Force max component initial, final = 0.118915 5.10631e-09 Final line search alpha, max atom move = 0.5 2.55315e-09 Iterations, force evaluations = 1061 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7474 | 2.7474 | 2.7474 | 0.0 | 80.78 Neigh | 0.079869 | 0.079869 | 0.079869 | 0.0 | 2.35 Comm | 0.16466 | 0.16466 | 0.16466 | 0.0 | 4.84 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0012767 | 0.0012767 | 0.0012767 | 0.0 | 0.04 Other | | 0.4077 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54250 ave 54250 max 54250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54250 Ave neighs/atom = 467.672 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 : 1345399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345399 -20.626793 -20.626793 22.313372 -7.2731216 3.4941518 70.719086 -20.626793 0 1345400 -20.626807 -20.626807 -14.67682 -18.036855 -15.314233 -10.679374 -20.626807 0 1345500 -20.627046 -20.627046 -0.017016881 0.071280747 0.051932351 -0.17426374 -20.627046 0 1345600 -20.627046 -20.627046 0.0025311966 0.0068777557 -0.0012201946 0.0019360288 -20.627046 0 1345672 -20.627046 -20.627046 0.0024409863 0.0015249075 0.0028525907 0.0029454608 -20.627046 0 Loop time of 0.973201 on 1 procs for 273 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6267931979 -20.6270464155 -20.6270464155 Force two-norm initial, final = 0.0939385 6.13394e-06 Force max component initial, final = 0.0903234 3.76198e-06 Final line search alpha, max atom move = 1 3.76198e-06 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69853 | 0.69853 | 0.69853 | 0.0 | 71.78 Neigh | 0.037687 | 0.037687 | 0.037687 | 0.0 | 3.87 Comm | 0.065233 | 0.065233 | 0.065233 | 0.0 | 6.70 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.04 Other | | 0.1713 | | | 17.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54233 ave 54233 max 54233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54233 Ave neighs/atom = 467.526 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 : 1345672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345672 -20.623428 -20.623428 15.193597 -5.5615628 2.4582697 48.684085 -20.623428 0 1345700 -20.623543 -20.623543 -0.50254874 0.27197342 -0.12585924 -1.6537604 -20.623543 0 1345800 -20.62355 -20.62355 -0.035518865 0.053659026 -0.040342111 -0.11987351 -20.62355 0 1345900 -20.62355 -20.62355 -0.064725816 -0.10030373 -0.060168083 -0.033705639 -20.62355 0 1346000 -20.62355 -20.62355 -0.001511603 -0.0053198292 -0.011598766 0.012383786 -20.62355 0 1346100 -20.62355 -20.62355 -0.0014446553 -0.0022384711 -0.002207399 0.00011190435 -20.62355 0 1346195 -20.62355 -20.62355 -0.0005014719 -0.00052425835 -0.00058900382 -0.00039115352 -20.62355 0 Loop time of 1.79065 on 1 procs for 523 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6234284447 -20.6235501683 -20.6235501683 Force two-norm initial, final = 0.0647334 1.17947e-06 Force max component initial, final = 0.0621941 7.52562e-07 Final line search alpha, max atom move = 1 7.52562e-07 Iterations, force evaluations = 523 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5352 | 1.5352 | 1.5352 | 0.0 | 85.74 Neigh | 0.037055 | 0.037055 | 0.037055 | 0.0 | 2.07 Comm | 0.033049 | 0.033049 | 0.033049 | 0.0 | 1.85 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.04 Other | | 0.1845 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54245 ave 54245 max 54245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54245 Ave neighs/atom = 467.629 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 : 1346195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346195 -20.621573 -20.621573 8.3624391 -2.7589463 1.2986062 26.547658 -20.621573 0 1346200 -20.621596 -20.621596 -17.34806 -15.971038 -13.229942 -22.843201 -20.621596 0 1346300 -20.621611 -20.621611 0.046231991 -0.17301376 -1.230567 1.5422768 -20.621611 0 1346400 -20.621611 -20.621611 -0.12118597 -0.4354173 0.030404857 0.041454538 -20.621611 0 1346500 -20.621611 -20.621611 -0.098842646 -0.047502044 -0.21774607 -0.031279829 -20.621611 0 1346600 -20.621611 -20.621611 -0.18229826 -0.18224968 -0.16919299 -0.19545213 -20.621611 0 1346700 -20.621611 -20.621611 0.00019104724 -0.00070167173 0.0005597087 0.00071510476 -20.621611 0 1346800 -20.621611 -20.621611 0.0013988099 0.0018295749 0.0013562853 0.0010105695 -20.621611 0 1346900 -20.621611 -20.621611 5.8956777e-07 3.1384163e-06 -2.5019553e-07 -1.1195174e-06 -20.621611 0 1346901 -20.621611 -20.621611 5.8956777e-07 3.1384163e-06 -2.5019553e-07 -1.1195174e-06 -20.621611 0 Loop time of 2.20409 on 1 procs for 706 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6215727749 -20.6216114874 -20.6216114874 Force two-norm initial, final = 0.0353216 1.43276e-07 Force max component initial, final = 0.0339201 3.05322e-08 Final line search alpha, max atom move = 0.5 1.52661e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8063 | 1.8063 | 1.8063 | 0.0 | 81.95 Neigh | 0.021243 | 0.021243 | 0.021243 | 0.0 | 0.96 Comm | 0.10518 | 0.10518 | 0.10518 | 0.0 | 4.77 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.04 Other | | 0.2704 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54250 ave 54250 max 54250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54250 Ave neighs/atom = 467.672 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 : 1346901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346901 -20.621207 -20.621207 2.2753172 0.3372804 0.43986131 6.0488099 -20.621207 0 1347000 -20.621211 -20.621211 -0.016969473 -0.0026051654 -0.0056027732 -0.042700482 -20.621211 0 1347100 -20.621211 -20.621211 -0.013259703 0.0019633696 -0.036458249 -0.0052842298 -20.621211 0 1347200 -20.621211 -20.621211 0.00146714 0.00081107206 0.00011195643 0.0034783914 -20.621211 0 1347300 -20.621211 -20.621211 -0.00030257639 -0.00087346285 -0.00032559092 0.00029132458 -20.621211 0 1347400 -20.621211 -20.621211 -8.4769779e-08 -5.6066737e-06 -3.1480404e-07 5.6671684e-06 -20.621211 0 1347500 -20.621211 -20.621211 3.1732174e-09 3.0236565e-09 -1.076595e-08 1.7261946e-08 -20.621211 0 1347557 -20.621211 -20.621211 -1.3439442e-08 -5.1739529e-09 -3.9734586e-08 4.5902136e-09 -20.621211 0 Loop time of 2.05541 on 1 procs for 656 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6212069991 -20.6212106415 -20.6212106415 Force two-norm initial, final = 0.00821832 5.16561e-11 Force max component initial, final = 0.00772929 5.07748e-11 Final line search alpha, max atom move = 1 5.07748e-11 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7821 | 1.7821 | 1.7821 | 0.0 | 86.70 Neigh | 0.0019782 | 0.0019782 | 0.0019782 | 0.0 | 0.10 Comm | 0.082249 | 0.082249 | 0.082249 | 0.0 | 4.00 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.04 Other | | 0.1882 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54243 ave 54243 max 54243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54243 Ave neighs/atom = 467.612 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 : 1347557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347557 -20.62233 -20.62233 -4.8799865 1.2983084 -0.67631006 -15.261958 -20.62233 0 1347600 -20.622342 -20.622342 -0.49585681 -1.2854913 -1.056766 0.85468686 -20.622342 0 1347700 -20.622343 -20.622343 -0.32149077 -0.27808334 0.028987968 -0.71537694 -20.622343 0 1347800 -20.622344 -20.622344 -0.070292666 0.061129419 -0.048784574 -0.22322284 -20.622344 0 1347900 -20.622344 -20.622344 -0.013445128 0.087516187 -0.071480931 -0.05637064 -20.622344 0 1348000 -20.622344 -20.622344 0.0035215374 0.0031608606 0.0066456163 0.00075813537 -20.622344 0 1348100 -20.622344 -20.622344 0.00010273153 5.5397714e-05 0.00011132213 0.00014147473 -20.622344 0 1348171 -20.622344 -20.622344 -3.5946963e-05 -2.5618381e-05 -3.7628956e-05 -4.4593551e-05 -20.622344 0 Loop time of 1.96181 on 1 procs for 614 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6223297012 -20.6223436094 -20.6223436094 Force two-norm initial, final = 0.0202919 8.47414e-08 Force max component initial, final = 0.0195025 5.69838e-08 Final line search alpha, max atom move = 1 5.69838e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6928 | 1.6928 | 1.6928 | 0.0 | 86.29 Neigh | 0.0026667 | 0.0026667 | 0.0026667 | 0.0 | 0.14 Comm | 0.048575 | 0.048575 | 0.048575 | 0.0 | 2.48 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.04 Other | | 0.2169 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54266 ave 54266 max 54266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54266 Ave neighs/atom = 467.81 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 : 1348171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348171 -20.62495 -20.62495 -10.767153 4.2246535 -1.6031161 -34.922996 -20.62495 0 1348200 -20.625013 -20.625013 -0.45507592 -0.38495648 -1.0608688 0.080597523 -20.625013 0 1348300 -20.625017 -20.625017 -0.55679053 -1.4412417 0.57744236 -0.80657225 -20.625017 0 1348400 -20.625018 -20.625018 0.24054362 0.64776429 0.21244567 -0.13857909 -20.625018 0 1348500 -20.625018 -20.625018 0.185024 -0.030169226 0.30892786 0.27631336 -20.625018 0 1348600 -20.625018 -20.625018 0.082119259 0.076616328 0.14237885 0.027362596 -20.625018 0 1348700 -20.625018 -20.625018 -0.00065216397 -0.00084967524 -0.00061020307 -0.0004966136 -20.625018 0 1348800 -20.625018 -20.625018 6.7278735e-06 1.1649785e-05 2.1045426e-05 -1.2511591e-05 -20.625018 0 1348900 -20.625018 -20.625018 2.1389983e-07 1.9670868e-07 2.0874505e-07 2.3624576e-07 -20.625018 0 1348934 -20.625018 -20.625018 -4.2377651e-09 -7.3897136e-10 -9.3703615e-09 -2.6039624e-09 -20.625018 0 Loop time of 2.58976 on 1 procs for 763 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6249496757 -20.6250183786 -20.6250183786 Force two-norm initial, final = 0.0464877 2.13697e-11 Force max component initial, final = 0.044624 1.1972e-11 Final line search alpha, max atom move = 0.5 5.98599e-12 Iterations, force evaluations = 763 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2258 | 2.2258 | 2.2258 | 0.0 | 85.94 Neigh | 0.026515 | 0.026515 | 0.026515 | 0.0 | 1.02 Comm | 0.08648 | 0.08648 | 0.08648 | 0.0 | 3.34 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.04 Other | | 0.2499 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54219 ave 54219 max 54219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54219 Ave neighs/atom = 467.405 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 : 1348934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348934 -20.62909 -20.62909 -17.118664 5.8171337 -2.5710682 -54.602057 -20.62909 0 1349000 -20.629254 -20.629254 0.12622688 0.15873071 0.18071343 0.039236507 -20.629254 0 1349100 -20.629258 -20.629258 -0.0033087909 -0.027837207 -0.00088020329 0.018791037 -20.629258 0 1349200 -20.629258 -20.629258 -0.0039277745 -0.0062526121 -0.0023852258 -0.0031454856 -20.629258 0 1349300 -20.629258 -20.629258 -0.0001333967 0.00016861551 -0.00034847017 -0.00022033545 -20.629258 0 1349400 -20.629258 -20.629258 1.0250708e-05 1.6388346e-05 -7.4083972e-06 2.1772175e-05 -20.629258 0 1349478 -20.629258 -20.629258 1.2047808e-05 7.8089272e-06 4.4593463e-06 2.3875151e-05 -20.629258 0 Loop time of 1.80403 on 1 procs for 544 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6290898227 -20.62925767 -20.62925767 Force two-norm initial, final = 0.0725323 3.26428e-08 Force max component initial, final = 0.0697612 3.05036e-08 Final line search alpha, max atom move = 1 3.05036e-08 Iterations, force evaluations = 544 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4939 | 1.4939 | 1.4939 | 0.0 | 82.81 Neigh | 0.029825 | 0.029825 | 0.029825 | 0.0 | 1.65 Comm | 0.061494 | 0.061494 | 0.061494 | 0.0 | 3.41 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.04 Other | | 0.218 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54246 ave 54246 max 54246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54246 Ave neighs/atom = 467.638 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 : 1349478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349478 -20.634788 -20.634788 -23.553763 6.6609354 -3.7248906 -73.597332 -20.634788 0 1349500 -20.635068 -20.635068 -3.1662938 2.561028 -9.0250856 -3.0348238 -20.635068 0 1349600 -20.635096 -20.635096 -0.044342178 -1.6243134 -0.062080404 1.5533673 -20.635096 0 1349700 -20.635098 -20.635098 -0.35827453 -0.71609231 -0.5653569 0.20662561 -20.635098 0 1349800 -20.635098 -20.635098 -0.028138119 -0.14285873 -0.25749768 0.31594205 -20.635098 0 1349900 -20.635098 -20.635098 0.0047240491 -0.065804308 -0.015058256 0.095034711 -20.635098 0 1350000 -20.635098 -20.635098 -0.0034254985 -0.00030143757 -0.016416979 0.006441921 -20.635098 0 1350100 -20.635098 -20.635098 -6.6658023e-05 -0.00015701346 -0.00012548265 8.2522047e-05 -20.635098 0 1350184 -20.635098 -20.635098 1.0317764e-06 3.8244375e-06 -3.0053332e-06 2.276225e-06 -20.635098 0 Loop time of 2.26309 on 1 procs for 706 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6347884387 -20.6350983337 -20.6350983337 Force two-norm initial, final = 0.0976355 3.17744e-08 Force max component initial, final = 0.0940122 7.82642e-09 Final line search alpha, max atom move = 0.5 3.91321e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8504 | 1.8504 | 1.8504 | 0.0 | 81.77 Neigh | 0.033168 | 0.033168 | 0.033168 | 0.0 | 1.47 Comm | 0.11859 | 0.11859 | 0.11859 | 0.0 | 5.24 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.04 Other | | 0.2598 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54276 ave 54276 max 54276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54276 Ave neighs/atom = 467.897 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 : 1350184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350184 -20.642081 -20.642081 -29.440598 8.1746916 -4.6761174 -91.820368 -20.642081 0 1350200 -20.642507 -20.642507 2.2562411 17.283745 -3.7491965 -6.7658255 -20.642507 0 1350300 -20.64257 -20.64257 -0.26782999 -0.44036745 1.3152024 -1.6783249 -20.64257 0 1350400 -20.642572 -20.642572 -0.13207034 -0.44650209 -0.37991328 0.43020435 -20.642572 0 1350500 -20.642572 -20.642572 -0.047482095 0.079830654 -0.22637106 0.0040941233 -20.642572 0 1350600 -20.642572 -20.642572 -0.015563048 -0.12872184 0.020869321 0.061163372 -20.642572 0 1350700 -20.642572 -20.642572 -4.7915858e-06 0.00025347616 4.0160757e-05 -0.00030801168 -20.642572 0 1350800 -20.642572 -20.642572 1.7980733e-08 4.5964406e-08 -8.9068269e-07 8.9866049e-07 -20.642572 0 1350900 -20.642572 -20.642572 -1.3503952e-06 -1.1521204e-06 -1.4849362e-06 -1.4141289e-06 -20.642572 0 1351000 -20.642572 -20.642572 1.4776853e-07 3.8484443e-07 2.4586249e-08 3.3874914e-08 -20.642572 0 1351100 -20.642572 -20.642572 -1.3302936e-10 -9.8917008e-11 -5.0736599e-10 2.0719492e-10 -20.642572 0 1351108 -20.642572 -20.642572 1.039051e-09 1.4261424e-09 1.3189009e-09 3.7210949e-10 -20.642572 0 Loop time of 2.95814 on 1 procs for 924 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6420808885 -20.6425720601 -20.6425720601 Force two-norm initial, final = 0.1218 2.58382e-12 Force max component initial, final = 0.117259 1.82059e-12 Final line search alpha, max atom move = 1 1.82059e-12 Iterations, force evaluations = 924 1847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4538 | 2.4538 | 2.4538 | 0.0 | 82.95 Neigh | 0.038402 | 0.038402 | 0.038402 | 0.0 | 1.30 Comm | 0.095589 | 0.095589 | 0.095589 | 0.0 | 3.23 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.04 Other | | 0.369 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54304 ave 54304 max 54304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54304 Ave neighs/atom = 468.138 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351108 -20.650977 -20.650977 -35.640264 8.7678989 -6.073105 -109.61559 -20.650977 0 1351200 -20.651675 -20.651675 0.96124676 1.7057621 0.62692295 0.55105526 -20.651675 0 1351300 -20.651683 -20.651683 -0.31270373 0.36301497 -0.50094206 -0.80018411 -20.651683 0 1351400 -20.651684 -20.651684 -0.1577724 -0.38819557 0.23831494 -0.32343658 -20.651684 0 1351500 -20.651684 -20.651684 0.0017872321 0.015251694 -0.06645347 0.056563472 -20.651684 0 1351600 -20.651684 -20.651684 -0.031605881 -0.036356518 0.032202983 -0.090664109 -20.651684 0 1351700 -20.651684 -20.651684 0.012671054 0.021856991 0.023623616 -0.0074674465 -20.651684 0 1351800 -20.651684 -20.651684 0.013448364 0.0055664938 0.014289783 0.020488814 -20.651684 0 1351900 -20.651684 -20.651684 3.1154297e-05 -0.00044687689 -0.00068358788 0.0012239277 -20.651684 0 1351941 -20.651684 -20.651684 -0.00018509145 -0.00044996512 -0.00060185489 0.00049654567 -20.651684 0 Loop time of 2.65931 on 1 procs for 833 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6509770181 -20.651683807 -20.651683807 Force two-norm initial, final = 0.145293 1.36e-06 Force max component initial, final = 0.139939 7.68084e-07 Final line search alpha, max atom move = 1 7.68084e-07 Iterations, force evaluations = 833 1663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.133 | 2.133 | 2.133 | 0.0 | 80.21 Neigh | 0.10151 | 0.10151 | 0.10151 | 0.0 | 3.82 Comm | 0.062013 | 0.062013 | 0.062013 | 0.0 | 2.33 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.04 Other | | 0.3616 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54334 ave 54334 max 54334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54334 Ave neighs/atom = 468.397 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351941 -20.661428 -20.661428 -40.527238 8.8504621 -6.374842 -124.05733 -20.661428 0 1352000 -20.662328 -20.662328 -4.9245323 -7.5012846 -8.5378431 1.2655308 -20.662328 0 1352100 -20.66236 -20.66236 0.13450575 0.055165464 0.32246938 0.025882406 -20.66236 0 1352200 -20.662361 -20.662361 0.0022562938 0.0043364934 0.0023106008 0.00012178722 -20.662361 0 1352300 -20.662361 -20.662361 0.00035368801 0.00023879197 5.9729966e-05 0.00076254211 -20.662361 0 1352400 -20.662361 -20.662361 -2.2061063e-05 -2.8434716e-05 -3.094531e-05 -6.8031636e-06 -20.662361 0 1352500 -20.662361 -20.662361 -2.3931119e-08 1.59869e-07 1.0271237e-07 -3.3437473e-07 -20.662361 0 1352547 -20.662361 -20.662361 -7.7816825e-08 -1.1474278e-07 -1.0179611e-07 -1.6911591e-08 -20.662361 0 Loop time of 2.00249 on 1 procs for 606 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6614277829 -20.6623605627 -20.6623605627 Force two-norm initial, final = 0.164382 2.77782e-10 Force max component initial, final = 0.158314 1.46352e-10 Final line search alpha, max atom move = 1 1.46352e-10 Iterations, force evaluations = 606 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6557 | 1.6557 | 1.6557 | 0.0 | 82.68 Neigh | 0.08193 | 0.08193 | 0.08193 | 0.0 | 4.09 Comm | 0.050064 | 0.050064 | 0.050064 | 0.0 | 2.50 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.04 Other | | 0.2139 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54382 ave 54382 max 54382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54382 Ave neighs/atom = 468.81 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352547 -20.673233 -20.673233 -44.132472 8.5394338 -6.5572759 -134.37957 -20.673233 0 1352600 -20.674317 -20.674317 -5.2765896 19.133877 -21.819298 -13.144348 -20.674317 0 1352700 -20.67436 -20.67436 1.5139287 0.38267128 1.979328 2.1797867 -20.67436 0 1352800 -20.674361 -20.674361 0.33215973 0.20337431 0.26070907 0.5323958 -20.674361 0 1352900 -20.674361 -20.674361 0.089350887 0.12928729 0.95618758 -0.81742221 -20.674361 0 1353000 -20.674361 -20.674361 0.0072801257 -0.025962212 0.027494958 0.020307631 -20.674361 0 1353100 -20.674361 -20.674361 0.0012463394 0.0011500353 0.0019541618 0.000634821 -20.674361 0 1353170 -20.674361 -20.674361 6.7028961e-06 9.5401364e-06 1.626322e-05 -5.6946681e-06 -20.674361 0 Loop time of 2.08412 on 1 procs for 623 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.673233376 -20.6743610693 -20.6743610693 Force two-norm initial, final = 0.178089 4.49494e-08 Force max component initial, final = 0.171411 2.07364e-08 Final line search alpha, max atom move = 1 2.07364e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6584 | 1.6584 | 1.6584 | 0.0 | 79.57 Neigh | 0.093774 | 0.093774 | 0.093774 | 0.0 | 4.50 Comm | 0.055128 | 0.055128 | 0.055128 | 0.0 | 2.65 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.04 Other | | 0.2759 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54413 ave 54413 max 54413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54413 Ave neighs/atom = 469.078 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 : 1353170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353170 -20.685928 -20.685928 -46.4617 6.8326169 -6.3255934 -139.89212 -20.685928 0 1353200 -20.687013 -20.687013 -3.751253 -13.891937 9.5110165 -6.872839 -20.687013 0 1353300 -20.687168 -20.687168 -0.24189584 -0.13114094 -0.30176612 -0.29278047 -20.687168 0 1353400 -20.687171 -20.687171 -0.14994624 -0.106165 -0.089306869 -0.25436685 -20.687171 0 1353500 -20.687171 -20.687171 -0.059846089 -0.020457069 -0.19218179 0.03310059 -20.687171 0 1353600 -20.687171 -20.687171 0.020253899 0.007757514 0.035794327 0.017209857 -20.687171 0 1353681 -20.687171 -20.687171 -2.3239483e-05 -5.8528549e-05 5.5946725e-05 -6.7136626e-05 -20.687171 0 Loop time of 1.72779 on 1 procs for 511 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6859284024 -20.6871711415 -20.6871711415 Force two-norm initial, final = 0.185276 1.65771e-07 Force max component initial, final = 0.178359 8.56021e-08 Final line search alpha, max atom move = 1 8.56021e-08 Iterations, force evaluations = 511 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4215 | 1.4215 | 1.4215 | 0.0 | 82.27 Neigh | 0.082488 | 0.082488 | 0.082488 | 0.0 | 4.77 Comm | 0.065134 | 0.065134 | 0.065134 | 0.0 | 3.77 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.04 Other | | 0.1579 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54457 ave 54457 max 54457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54457 Ave neighs/atom = 469.457 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 : 1353681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353681 -20.698659 -20.698659 -45.40691 4.3485489 -5.0100581 -135.55922 -20.698659 0 1353700 -20.699667 -20.699667 -6.8746581 -21.255266 -13.430343 14.061634 -20.699667 0 1353800 -20.699843 -20.699843 -0.66665306 -1.4658217 -0.52481983 -0.0093176555 -20.699843 0 1353900 -20.699844 -20.699844 -0.056100722 0.41180838 -0.30717203 -0.27293851 -20.699844 0 1354000 -20.699845 -20.699845 -0.0089394625 -0.23401942 0.23460929 -0.027408254 -20.699845 0 1354100 -20.699845 -20.699845 0.0035421302 0.016730983 0.038847063 -0.044951655 -20.699845 0 1354200 -20.699845 -20.699845 0.0063137912 0.0027909825 0.0075700736 0.0085803174 -20.699845 0 1354300 -20.699845 -20.699845 1.4261593e-05 -4.7954627e-05 3.9603924e-05 5.1135482e-05 -20.699845 0 1354400 -20.699845 -20.699845 5.0158339e-06 -7.1839456e-06 6.2837556e-06 1.5947692e-05 -20.699845 0 1354500 -20.699845 -20.699845 1.6201248e-07 1.0546405e-07 -7.9184029e-08 4.5975742e-07 -20.699845 0 1354600 -20.699845 -20.699845 -5.4746324e-11 1.0014236e-10 3.5278956e-11 -2.9966029e-10 -20.699845 0 1354626 -20.699845 -20.699845 6.5907446e-11 1.8005257e-10 -1.1577601e-11 2.9247363e-11 -20.699845 0 Loop time of 3.09476 on 1 procs for 945 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6986585927 -20.6998448737 -20.6998448737 Force two-norm initial, final = 0.179461 5.4427e-13 Force max component initial, final = 0.172751 2.29318e-13 Final line search alpha, max atom move = 1 2.29318e-13 Iterations, force evaluations = 945 1889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5526 | 2.5526 | 2.5526 | 0.0 | 82.48 Neigh | 0.062001 | 0.062001 | 0.062001 | 0.0 | 2.00 Comm | 0.17092 | 0.17092 | 0.17092 | 0.0 | 5.52 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.016827 | 0.016827 | 0.016827 | 0.0 | 0.54 Other | | 0.2921 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54489 ave 54489 max 54489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54489 Ave neighs/atom = 469.733 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 : 1354626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354626 -20.710032 -20.710032 -39.755318 0.47883436 -2.4071624 -117.33763 -20.710032 0 1354700 -20.710904 -20.710904 -0.48825865 -0.19245781 -6.6269118 5.3545937 -20.710904 0 1354800 -20.710925 -20.710925 -1.2653401 -2.190534 -1.1310938 -0.47439247 -20.710925 0 1354900 -20.710927 -20.710927 -0.15558065 -0.67896733 -0.15954183 0.37176723 -20.710927 0 1355000 -20.710927 -20.710927 0.22665411 0.33977017 -0.018293457 0.35848563 -20.710927 0 1355100 -20.710927 -20.710927 -0.0072565619 -0.0082860685 -0.002378806 -0.011104811 -20.710927 0 1355200 -20.710927 -20.710927 0.011674918 0.010979885 0.018300604 0.005744265 -20.710927 0 1355300 -20.710927 -20.710927 -0.0018240532 -0.0010337217 -0.0025568865 -0.0018815516 -20.710927 0 1355400 -20.710927 -20.710927 -4.2577737e-05 6.3184482e-05 -0.00021108048 2.0162786e-05 -20.710927 0 1355500 -20.710927 -20.710927 -6.8368758e-06 -2.6695944e-05 1.2138008e-05 -5.9526911e-06 -20.710927 0 1355600 -20.710927 -20.710927 5.8486524e-08 -2.092953e-07 3.5639384e-07 2.8361029e-08 -20.710927 0 1355686 -20.710927 -20.710927 2.2553356e-10 -3.5672837e-09 -3.9264907e-09 8.1703751e-09 -20.710927 0 Loop time of 3.53989 on 1 procs for 1060 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7100321759 -20.7109273712 -20.7109273712 Force two-norm initial, final = 0.155302 2.28542e-11 Force max component initial, final = 0.149462 1.04081e-11 Final line search alpha, max atom move = 0.5 5.20403e-12 Iterations, force evaluations = 1060 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8867 | 2.8867 | 2.8867 | 0.0 | 81.55 Neigh | 0.11466 | 0.11466 | 0.11466 | 0.0 | 3.24 Comm | 0.14857 | 0.14857 | 0.14857 | 0.0 | 4.20 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 0.03 Other | | 0.3885 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54513 ave 54513 max 54513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54513 Ave neighs/atom = 469.94 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 : 1355686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355686 -20.718177 -20.718177 -28.346528 -4.1718136 1.4881144 -82.355886 -20.718177 0 1355700 -20.718548 -20.718548 -9.6587607 14.305326 -18.108294 -25.173315 -20.718548 0 1355800 -20.718615 -20.718615 -0.2094521 0.25420224 -0.4260439 -0.45651462 -20.718615 0 1355900 -20.718616 -20.718616 -0.26142678 -0.41705584 -0.37424724 0.0070227381 -20.718616 0 1356000 -20.718616 -20.718616 -0.069905114 -0.035566811 -0.24078052 0.066631991 -20.718616 0 1356100 -20.718616 -20.718616 0.015796075 0.017428254 0.016698557 0.013261414 -20.718616 0 1356200 -20.718616 -20.718616 -0.001181552 0.00072605126 -0.00065497712 -0.00361573 -20.718616 0 1356300 -20.718616 -20.718616 -2.4044251e-06 -1.608346e-06 -1.2028992e-05 6.4240627e-06 -20.718616 0 1356353 -20.718616 -20.718616 -6.7499334e-08 -1.5929073e-08 -1.538117e-08 -1.7118776e-07 -20.718616 0 Loop time of 2.17575 on 1 procs for 667 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7181769779 -20.7186162873 -20.7186162873 Force two-norm initial, final = 0.109201 5.71396e-10 Force max component initial, final = 0.104863 2.17986e-10 Final line search alpha, max atom move = 1 2.17986e-10 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7914 | 1.7914 | 1.7914 | 0.0 | 82.33 Neigh | 0.056385 | 0.056385 | 0.056385 | 0.0 | 2.59 Comm | 0.040992 | 0.040992 | 0.040992 | 0.0 | 1.88 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.04 Other | | 0.286 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54541 ave 54541 max 54541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54541 Ave neighs/atom = 470.181 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356353 -20.721324 -20.721324 -10.959148 -9.3690636 6.7278814 -30.236262 -20.721324 0 1356400 -20.721392 -20.721392 0.98876286 2.1993681 -1.6249324 2.3918529 -20.721392 0 1356500 -20.721396 -20.721396 0.017461828 -0.064651684 0.9013507 -0.78431353 -20.721396 0 1356600 -20.721397 -20.721397 -0.017973923 -0.62140169 -0.007233411 0.57471333 -20.721397 0 1356700 -20.721397 -20.721397 -0.025946598 0.28733899 -0.029613446 -0.33556534 -20.721397 0 1356800 -20.721397 -20.721397 0.0071433426 0.0071262568 0.007275539 0.0070282319 -20.721397 0 1356900 -20.721397 -20.721397 2.8815975e-05 4.7181295e-05 3.8221952e-05 1.0446778e-06 -20.721397 0 1357000 -20.721397 -20.721397 3.1493201e-05 2.036948e-05 4.7858466e-05 2.6251656e-05 -20.721397 0 1357100 -20.721397 -20.721397 9.3529587e-07 6.1663838e-07 5.3538632e-07 1.6538629e-06 -20.721397 0 1357200 -20.721397 -20.721397 -8.6440006e-08 -3.4430671e-07 -3.8986955e-07 4.7485624e-07 -20.721397 0 1357241 -20.721397 -20.721397 5.0131514e-08 7.6559312e-08 7.5241731e-08 -1.4065016e-09 -20.721397 0 Loop time of 2.83818 on 1 procs for 888 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.721324335 -20.7213969566 -20.7213969566 Force two-norm initial, final = 0.0430275 1.76982e-10 Force max component initial, final = 0.0384898 9.74504e-11 Final line search alpha, max atom move = 1 9.74504e-11 Iterations, force evaluations = 888 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4969 | 2.4969 | 2.4969 | 0.0 | 87.98 Neigh | 0.010154 | 0.010154 | 0.010154 | 0.0 | 0.36 Comm | 0.10103 | 0.10103 | 0.10103 | 0.0 | 3.56 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.04 Other | | 0.2288 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54530 ave 54530 max 54530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54530 Ave neighs/atom = 470.086 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357241 -20.718813 -20.718813 9.4266736 -13.521811 12.589178 29.212654 -20.718813 0 1357300 -20.718879 -20.718879 0.1108776 -0.42740493 0.71139677 0.048640955 -20.718879 0 1357400 -20.71888 -20.71888 -0.046066292 -0.13564154 0.10487447 -0.1074318 -20.71888 0 1357500 -20.71888 -20.71888 -0.075728001 -0.23991872 0.070679725 -0.057945012 -20.71888 0 1357600 -20.71888 -20.71888 -0.12641531 -0.11927501 -0.11563279 -0.14433814 -20.71888 0 1357700 -20.71888 -20.71888 -0.0040499488 -0.0018206072 -0.011317046 0.00098780717 -20.71888 0 1357797 -20.71888 -20.71888 1.6258959e-05 -4.3360195e-05 -8.3489299e-06 0.000100486 -20.71888 0 Loop time of 1.78271 on 1 procs for 556 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7188132212 -20.7188803463 -20.7188803463 Force two-norm initial, final = 0.0456732 2.0556e-07 Force max component initial, final = 0.0371833 1.279e-07 Final line search alpha, max atom move = 1 1.279e-07 Iterations, force evaluations = 556 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4705 | 1.4705 | 1.4705 | 0.0 | 82.49 Neigh | 0.0037 | 0.0037 | 0.0037 | 0.0 | 0.21 Comm | 0.032658 | 0.032658 | 0.032658 | 0.0 | 1.83 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.04 Other | | 0.275 | | | 15.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54577 ave 54577 max 54577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54577 Ave neighs/atom = 470.491 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 : 1357797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357797 -20.711649 -20.711649 27.542416 -16.468817 17.115791 81.980275 -20.711649 0 1357800 -20.711694 -20.711694 28.709138 15.329236 2.0475573 68.750622 -20.711694 0 1357900 -20.712029 -20.712029 -0.77998002 -0.68972161 -1.0640958 -0.58612264 -20.712029 0 1358000 -20.712031 -20.712031 0.49241743 1.1251858 -0.29844604 0.65051258 -20.712031 0 1358100 -20.712031 -20.712031 -0.22140833 -0.046995724 -0.2491285 -0.36810076 -20.712031 0 1358200 -20.712032 -20.712032 0.02154766 0.018978914 0.0070615341 0.038602533 -20.712032 0 1358300 -20.712032 -20.712032 -0.017714078 -0.020228637 -0.017693995 -0.015219601 -20.712032 0 1358400 -20.712032 -20.712032 0.0002826284 0.00027660338 0.00076601248 -0.00019473065 -20.712032 0 1358500 -20.712032 -20.712032 -4.1148003e-05 -5.9328469e-05 -6.6929847e-05 2.8143084e-06 -20.712032 0 1358600 -20.712032 -20.712032 -8.5826136e-05 -0.00011782133 -0.00011844262 -2.1214457e-05 -20.712032 0 1358700 -20.712032 -20.712032 -8.9045016e-06 5.380677e-06 5.6588084e-06 -3.775299e-05 -20.712032 0 1358800 -20.712032 -20.712032 3.3932973e-06 4.9814356e-06 4.9657397e-06 2.3271641e-07 -20.712032 0 1358900 -20.712032 -20.712032 -1.3195586e-06 -1.0648785e-06 5.777026e-07 -3.4714999e-06 -20.712032 0 1358937 -20.712032 -20.712032 7.6345422e-07 1.9600351e-06 -3.9248348e-07 7.2281102e-07 -20.712032 0 Loop time of 3.64267 on 1 procs for 1140 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7116492839 -20.7120319178 -20.7120319178 Force two-norm initial, final = 0.112726 2.8072e-09 Force max component initial, final = 0.104357 2.49597e-09 Final line search alpha, max atom move = 1 2.49597e-09 Iterations, force evaluations = 1140 2277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0258 | 3.0258 | 3.0258 | 0.0 | 83.07 Neigh | 0.034127 | 0.034127 | 0.034127 | 0.0 | 0.94 Comm | 0.11127 | 0.11127 | 0.11127 | 0.0 | 3.05 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.01 Modify | 0.013566 | 0.013566 | 0.013566 | 0.0 | 0.37 Other | | 0.4576 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54547 ave 54547 max 54547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54547 Ave neighs/atom = 470.233 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 : 1358937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358937 -20.701841 -20.701841 39.142375 -17.86078 19.149252 116.13865 -20.701841 0 1359000 -20.702537 -20.702537 0.80360368 8.0134035 -2.5194798 -3.0831127 -20.702537 0 1359100 -20.702566 -20.702566 -0.10150812 -0.023728281 -0.91753439 0.63673833 -20.702566 0 1359200 -20.702567 -20.702567 0.019864311 -0.11887393 0.096828273 0.081638591 -20.702567 0 1359300 -20.702567 -20.702567 -0.03155533 -0.067641274 -0.081977132 0.054952416 -20.702567 0 1359400 -20.702567 -20.702567 0.019584376 0.013175027 0.031114792 0.014463308 -20.702567 0 1359500 -20.702567 -20.702567 -0.0001067311 0.0010687909 -0.010039096 0.0086501118 -20.702567 0 1359600 -20.702567 -20.702567 0.007069493 0.0039189855 0.011597413 0.0056920809 -20.702567 0 1359618 -20.702567 -20.702567 -5.4666859e-07 -2.2740136e-07 9.297672e-06 -1.0710276e-05 -20.702567 0 Loop time of 2.26569 on 1 procs for 681 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7018410783 -20.7025671148 -20.7025671148 Force two-norm initial, final = 0.157303 3.3144e-07 Force max component initial, final = 0.147872 8.17978e-08 Final line search alpha, max atom move = 0.5 4.08989e-08 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8854 | 1.8854 | 1.8854 | 0.0 | 83.21 Neigh | 0.12186 | 0.12186 | 0.12186 | 0.0 | 5.38 Comm | 0.070466 | 0.070466 | 0.070466 | 0.0 | 3.11 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.04 Other | | 0.1869 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54513 ave 54513 max 54513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54513 Ave neighs/atom = 469.94 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 : 1359618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359618 -20.691246 -20.691246 44.107904 -17.954767 19.113905 131.16457 -20.691246 0 1359700 -20.692128 -20.692128 -0.69134663 -0.55171715 -0.86904996 -0.65327277 -20.692128 0 1359800 -20.692142 -20.692142 0.052843688 -0.26930822 0.5315009 -0.10366161 -20.692142 0 1359900 -20.692142 -20.692142 -0.011695817 -0.0055233574 -0.014289583 -0.01527451 -20.692142 0 1359988 -20.692142 -20.692142 6.7818762e-07 7.8995161e-07 9.6019841e-07 2.8441285e-07 -20.692142 0 Loop time of 1.32579 on 1 procs for 370 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.691246015 -20.6921421074 -20.6921421074 Force two-norm initial, final = 0.176692 1.00999e-07 Force max component initial, final = 0.167057 2.69754e-08 Final line search alpha, max atom move = 0.5 1.34877e-08 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9413 | 0.9413 | 0.9413 | 0.0 | 71.00 Neigh | 0.11829 | 0.11829 | 0.11829 | 0.0 | 8.92 Comm | 0.069195 | 0.069195 | 0.069195 | 0.0 | 5.22 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.03 Other | | 0.1965 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54458 ave 54458 max 54458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54458 Ave neighs/atom = 469.466 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 : 1359988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359988 -20.699489 -20.699489 -29.565776 -5.3516831 2.428638 -85.774283 -20.699489 0 1360000 -20.699857 -20.699857 -2.7325923 -2.7195558 -3.146623 -2.3315981 -20.699857 0 1360100 -20.699939 -20.699939 1.2343136 2.3117021 0.83115378 0.56008481 -20.699939 0 1360200 -20.699939 -20.699939 -0.0569505 0.013098185 -0.1510877 -0.032861982 -20.699939 0 1360300 -20.699939 -20.699939 -0.0092040141 0.0011858772 -0.035539758 0.0067418383 -20.699939 0 1360400 -20.699939 -20.699939 -0.012940583 -0.008335631 -0.012230859 -0.018255258 -20.699939 0 1360429 -20.699939 -20.699939 -5.0423451e-06 -0.00013316094 -0.00017543678 0.00029347069 -20.699939 0 Loop time of 1.46479 on 1 procs for 441 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6994885278 -20.6999391738 -20.6999391738 Force two-norm initial, final = 0.113672 1.25111e-06 Force max component initial, final = 0.109287 3.73931e-07 Final line search alpha, max atom move = 1 3.73931e-07 Iterations, force evaluations = 441 881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2239 | 1.2239 | 1.2239 | 0.0 | 83.55 Neigh | 0.061841 | 0.061841 | 0.061841 | 0.0 | 4.22 Comm | 0.02798 | 0.02798 | 0.02798 | 0.0 | 1.91 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.04 Other | | 0.1504 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54430 ave 54430 max 54430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54430 Ave neighs/atom = 469.224 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 : 1360429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360429 -20.68927 -20.68927 41.896961 -19.42795 20.901957 124.21688 -20.68927 0 1360500 -20.690052 -20.690052 -0.76363717 -3.1916636 -0.43050992 1.331262 -20.690052 0 1360600 -20.69007 -20.69007 0.067215434 0.19582644 -0.17391396 0.17973383 -20.69007 0 1360700 -20.69007 -20.69007 -0.33081001 -0.13360059 -0.45516501 -0.40366443 -20.69007 0 1360800 -20.69007 -20.69007 -0.00086102665 0.002672022 -0.0015481797 -0.0037069222 -20.69007 0 1360896 -20.69007 -20.69007 -0.00029140528 -0.0032510698 0.00083752532 0.0015393286 -20.69007 0 Loop time of 1.57702 on 1 procs for 467 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.689270384 -20.6900698689 -20.6900698689 Force two-norm initial, final = 0.168252 5.09555e-06 Force max component initial, final = 0.158223 4.14306e-06 Final line search alpha, max atom move = 1 4.14306e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2864 | 1.2864 | 1.2864 | 0.0 | 81.57 Neigh | 0.088931 | 0.088931 | 0.088931 | 0.0 | 5.64 Comm | 0.029505 | 0.029505 | 0.029505 | 0.0 | 1.87 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.04 Other | | 0.1715 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54349 ave 54349 max 54349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54349 Ave neighs/atom = 468.526 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 : 1360896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360896 -20.68028 -20.68028 39.011597 -16.840336 18.15392 115.72121 -20.68028 0 1360900 -20.680473 -20.680473 -95.79825 -147.15564 -153.42012 13.181008 -20.680473 0 1361000 -20.680963 -20.680963 -0.23461123 3.2784606 -3.2139103 -0.76838407 -20.680963 0 1361100 -20.680971 -20.680971 -0.17630935 -0.29700293 -0.042172066 -0.18975305 -20.680971 0 1361200 -20.680971 -20.680971 0.032701852 -0.020390668 -0.010759283 0.12925551 -20.680971 0 1361300 -20.680971 -20.680971 -0.007746881 0.002982406 -0.013135333 -0.013087716 -20.680971 0 1361400 -20.680971 -20.680971 -9.6520177e-06 -2.4074591e-06 -3.1972757e-05 5.4241629e-06 -20.680971 0 1361500 -20.680971 -20.680971 1.1977652e-08 5.6006132e-08 -1.4606724e-07 1.2599407e-07 -20.680971 0 1361600 -20.680971 -20.680971 6.5703347e-10 2.1028956e-09 -1.7523121e-09 1.6205168e-09 -20.680971 0 1361621 -20.680971 -20.680971 7.5684249e-11 9.4112836e-12 1.5575152e-10 6.1889946e-11 -20.680971 0 Loop time of 2.32031 on 1 procs for 725 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6802795211 -20.6809709598 -20.6809709598 Force two-norm initial, final = 0.156218 3.59252e-13 Force max component initial, final = 0.147453 1.98518e-13 Final line search alpha, max atom move = 1 1.98518e-13 Iterations, force evaluations = 725 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8049 | 1.8049 | 1.8049 | 0.0 | 77.78 Neigh | 0.1218 | 0.1218 | 0.1218 | 0.0 | 5.25 Comm | 0.059887 | 0.059887 | 0.059887 | 0.0 | 2.58 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.04 Other | | 0.3327 | | | 14.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54273 ave 54273 max 54273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54273 Ave neighs/atom = 467.871 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 : 1361621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361621 -20.672633 -20.672633 33.676693 -13.981361 15.051033 99.960407 -20.672633 0 1361700 -20.673146 -20.673146 -1.081749 1.6925878 -2.4176666 -2.5201681 -20.673146 0 1361800 -20.67315 -20.67315 0.069347462 -0.22025165 0.25733631 0.17095773 -20.67315 0 1361900 -20.67315 -20.67315 0.0601486 0.043682459 0.04530506 0.09145828 -20.67315 0 1362000 -20.67315 -20.67315 0.032859776 0.028403146 0.028315265 0.041860916 -20.67315 0 1362100 -20.67315 -20.67315 -0.0009162155 0.001489101 -0.0034942565 -0.00074349098 -20.67315 0 1362200 -20.67315 -20.67315 0.00051902841 -0.00034225208 0.0013751342 0.00052420312 -20.67315 0 1362300 -20.67315 -20.67315 5.7104924e-05 3.7250163e-05 5.1329189e-05 8.2735421e-05 -20.67315 0 1362327 -20.67315 -20.67315 -1.4315893e-08 -7.1503789e-07 -1.2994343e-07 8.0203364e-07 -20.67315 0 Loop time of 2.52478 on 1 procs for 706 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6726334706 -20.6731497824 -20.6731497824 Force two-norm initial, final = 0.13471 1.90346e-08 Force max component initial, final = 0.127414 3.72046e-09 Final line search alpha, max atom move = 0.5 1.86023e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.113 | 2.113 | 2.113 | 0.0 | 83.69 Neigh | 0.065197 | 0.065197 | 0.065197 | 0.0 | 2.58 Comm | 0.11064 | 0.11064 | 0.11064 | 0.0 | 4.38 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.03 Other | | 0.235 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54181 ave 54181 max 54181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54181 Ave neighs/atom = 467.078 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 : 1362327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362327 -20.666517 -20.666517 27.286664 -10.910931 11.861041 80.909882 -20.666517 0 1362400 -20.666851 -20.666851 -1.6647865 -1.6690408 0.07896201 -3.4042806 -20.666851 0 1362500 -20.666857 -20.666857 0.32196281 0.39121692 0.2338601 0.3408114 -20.666857 0 1362600 -20.666857 -20.666857 -0.0094755913 -0.012217779 -0.02458384 0.0083748451 -20.666857 0 1362700 -20.666857 -20.666857 0.037250836 0.020335057 0.04565376 0.045763692 -20.666857 0 1362800 -20.666857 -20.666857 -0.0013609205 -0.0014571432 -0.0035431484 0.00091753016 -20.666857 0 1362900 -20.666857 -20.666857 -0.0034638988 0.0011599949 -0.0045541424 -0.006997549 -20.666857 0 1363000 -20.666857 -20.666857 8.7566621e-05 0.00030411679 0.00011389466 -0.00015531159 -20.666857 0 1363033 -20.666857 -20.666857 -1.5238838e-08 7.1941019e-07 -2.6528743e-07 -4.9983927e-07 -20.666857 0 Loop time of 2.03751 on 1 procs for 706 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6665172821 -20.666856635 -20.666856635 Force two-norm initial, final = 0.108871 2.78518e-08 Force max component initial, final = 0.103162 6.02957e-09 Final line search alpha, max atom move = 0.5 3.01479e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7494 | 1.7494 | 1.7494 | 0.0 | 85.86 Neigh | 0.032637 | 0.032637 | 0.032637 | 0.0 | 1.60 Comm | 0.044006 | 0.044006 | 0.044006 | 0.0 | 2.16 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.04 Other | | 0.2105 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54189 ave 54189 max 54189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54189 Ave neighs/atom = 467.147 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 : 1363033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363033 -20.662016 -20.662016 19.392431 -8.9798208 8.1106968 59.046416 -20.662016 0 1363100 -20.662198 -20.662198 0.56730741 -1.8238024 -0.17757047 3.7032951 -20.662198 0 1363200 -20.662201 -20.662201 0.50256659 0.27245504 0.25348744 0.98175729 -20.662201 0 1363300 -20.662201 -20.662201 0.19041118 -0.034416372 0.47462091 0.13102901 -20.662201 0 1363400 -20.662202 -20.662202 0.030080794 -0.03403303 0.043160979 0.081114434 -20.662202 0 1363500 -20.662202 -20.662202 0.022869582 -0.013811618 0.031225957 0.051194407 -20.662202 0 1363538 -20.662202 -20.662202 0.0025237745 0.00046123688 0.0043624837 0.0027476031 -20.662202 0 Loop time of 1.45242 on 1 procs for 505 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6620161774 -20.6622022896 -20.6622022896 Force two-norm initial, final = 0.0795833 7.66912e-06 Force max component initial, final = 0.0753047 5.5646e-06 Final line search alpha, max atom move = 1 5.5646e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2432 | 1.2432 | 1.2432 | 0.0 | 85.60 Neigh | 0.017585 | 0.017585 | 0.017585 | 0.0 | 1.21 Comm | 0.039387 | 0.039387 | 0.039387 | 0.0 | 2.71 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.04 Other | | 0.1516 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54186 ave 54186 max 54186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54186 Ave neighs/atom = 467.121 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363538 -20.65916 -20.65916 12.342163 -5.3323929 5.202151 37.156731 -20.65916 0 1363600 -20.659236 -20.659236 0.47229455 -1.8516363 -0.53882058 3.8073406 -20.659236 0 1363700 -20.659237 -20.659237 -0.10147845 -0.062184564 -0.10490386 -0.13734694 -20.659237 0 1363800 -20.659237 -20.659237 0.016940322 0.020310105 0.029101908 0.001408953 -20.659237 0 1363900 -20.659237 -20.659237 0.024358252 0.024865617 0.016199264 0.032009876 -20.659237 0 1364000 -20.659237 -20.659237 0.0035446514 0.0029991073 -0.001659497 0.009294344 -20.659237 0 1364100 -20.659237 -20.659237 -0.00022779287 -0.0032832561 0.0004154229 0.0021844546 -20.659237 0 1364200 -20.659237 -20.659237 -0.00022061696 -0.00021122161 -0.00044892798 -1.7012725e-06 -20.659237 0 1364251 -20.659237 -20.659237 1.4220537e-05 9.9470937e-06 1.7689836e-05 1.5024681e-05 -20.659237 0 Loop time of 2.04644 on 1 procs for 713 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6591598029 -20.6592370279 -20.6592370279 Force two-norm initial, final = 0.0500932 1.50605e-07 Force max component initial, final = 0.0473965 3.31419e-08 Final line search alpha, max atom move = 0.5 1.6571e-08 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7249 | 1.7249 | 1.7249 | 0.0 | 84.29 Neigh | 0.0072401 | 0.0072401 | 0.0072401 | 0.0 | 0.35 Comm | 0.049665 | 0.049665 | 0.049665 | 0.0 | 2.43 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.04 Other | | 0.2637 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54174 ave 54174 max 54174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54174 Ave neighs/atom = 467.017 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 : 1364251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364251 -20.657957 -20.657957 5.2015871 -2.507052 2.1183167 15.993497 -20.657957 0 1364300 -20.657973 -20.657973 0.078351677 0.12598504 -0.015573465 0.12464346 -20.657973 0 1364400 -20.657973 -20.657973 0.0027083187 -0.021237858 0.05881272 -0.029449906 -20.657973 0 1364500 -20.657973 -20.657973 -0.015207137 -0.015320036 -0.011800672 -0.018500702 -20.657973 0 1364600 -20.657973 -20.657973 6.246167e-05 0.00066558455 -0.0010583682 0.00058016867 -20.657973 0 1364660 -20.657973 -20.657973 -1.8989962e-06 7.2158932e-06 -1.6311697e-05 3.3988156e-06 -20.657973 0 Loop time of 1.16835 on 1 procs for 409 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6579571333 -20.6579729638 -20.6579729638 Force two-norm initial, final = 0.0216486 7.14364e-08 Force max component initial, final = 0.0204035 2.08104e-08 Final line search alpha, max atom move = 0.5 1.04052e-08 Iterations, force evaluations = 409 817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0307 | 1.0307 | 1.0307 | 0.0 | 88.22 Neigh | 0.0036132 | 0.0036132 | 0.0036132 | 0.0 | 0.31 Comm | 0.046092 | 0.046092 | 0.046092 | 0.0 | 3.95 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.04 Other | | 0.08736 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54187 ave 54187 max 54187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54187 Ave neighs/atom = 467.129 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 : 1364660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364660 -20.658404 -20.658404 -1.6581468 0.89945522 -0.69806087 -5.1758348 -20.658404 0 1364700 -20.658407 -20.658407 -0.20880897 -0.13519785 -0.63930925 0.1480802 -20.658407 0 1364800 -20.658407 -20.658407 -0.10928674 -0.36147405 -0.077576074 0.1111899 -20.658407 0 1364900 -20.658407 -20.658407 -0.037089899 -0.065740539 -0.0095589698 -0.035970187 -20.658407 0 1365000 -20.658407 -20.658407 -0.00488328 -0.0091885765 -0.0021701098 -0.0032911538 -20.658407 0 1365100 -20.658407 -20.658407 0.0013863976 -0.01115349 -0.0027902064 0.018102889 -20.658407 0 1365200 -20.658407 -20.658407 0.00067796228 0.00014986239 -0.0001995881 0.0020836126 -20.658407 0 1365300 -20.658407 -20.658407 0.00045699365 0.00018104305 0.0003136329 0.000876305 -20.658407 0 1365366 -20.658407 -20.658407 -3.4763864e-08 -1.3631989e-06 1.4666338e-06 -2.0772658e-07 -20.658407 0 Loop time of 2.07417 on 1 procs for 706 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6584037265 -20.658407083 -20.658407083 Force two-norm initial, final = 0.00726713 3.41576e-08 Force max component initial, final = 0.00660333 1.01226e-08 Final line search alpha, max atom move = 0.5 5.06129e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7499 | 1.7499 | 1.7499 | 0.0 | 84.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049644 | 0.049644 | 0.049644 | 0.0 | 2.39 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.04 Other | | 0.2736 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54193 ave 54193 max 54193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54193 Ave neighs/atom = 467.181 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 : 1365366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365366 -20.660497 -20.660497 -8.5858083 3.8770223 -3.590823 -26.043624 -20.660497 0 1365400 -20.660534 -20.660534 1.4659362 1.5332693 0.43057692 2.4339624 -20.660534 0 1365500 -20.660536 -20.660536 -0.24591674 -0.61812994 0.30893197 -0.42855225 -20.660536 0 1365600 -20.660536 -20.660536 -0.097061829 0.037186032 -0.3004026 -0.027968919 -20.660536 0 1365700 -20.660537 -20.660537 -0.025901814 -0.013799421 0.0015749408 -0.065480962 -20.660537 0 1365800 -20.660537 -20.660537 0.0071148258 0.0142482 0.0063521997 0.00074407788 -20.660537 0 1365900 -20.660537 -20.660537 0.00021205123 0.00018553892 0.00012700809 0.00032360668 -20.660537 0 1366000 -20.660537 -20.660537 5.3754999e-07 3.3662099e-07 2.7781457e-06 -1.5021167e-06 -20.660537 0 1366072 -20.660537 -20.660537 -5.5953943e-10 -2.8612091e-09 1.4195852e-09 -2.369944e-10 -20.660537 0 Loop time of 2.06377 on 1 procs for 706 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6604974914 -20.6605365704 -20.6605365704 Force two-norm initial, final = 0.0350848 8.85321e-11 Force max component initial, final = 0.0332259 1.64089e-11 Final line search alpha, max atom move = 0.5 8.20447e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6435 | 1.6435 | 1.6435 | 0.0 | 79.63 Neigh | 0.022575 | 0.022575 | 0.022575 | 0.0 | 1.09 Comm | 0.13339 | 0.13339 | 0.13339 | 0.0 | 6.46 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.04 Other | | 0.2634 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54219 ave 54219 max 54219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54219 Ave neighs/atom = 467.405 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 : 1366072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366072 -20.664238 -20.664238 -14.74465 7.1360237 -6.051626 -45.318348 -20.664238 0 1366100 -20.664348 -20.664348 -5.6109301 -4.7010615 -4.3457814 -7.7859472 -20.664348 0 1366200 -20.664357 -20.664357 0.19062143 -0.21926707 0.43656792 0.35456343 -20.664357 0 1366300 -20.664357 -20.664357 0.037055991 0.10416563 0.027857934 -0.020855589 -20.664357 0 1366400 -20.664357 -20.664357 3.0926274e-05 0.0080106398 -0.0095342936 0.0016164327 -20.664357 0 1366500 -20.664357 -20.664357 -0.0053055604 -0.0075260589 -0.0056537304 -0.0027368919 -20.664357 0 1366565 -20.664357 -20.664357 -0.0020763175 -0.003299297 -0.0013508626 -0.001578793 -20.664357 0 Loop time of 1.43737 on 1 procs for 493 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6642376377 -20.6643571161 -20.6643571161 Force two-norm initial, final = 0.06109 5.0003e-06 Force max component initial, final = 0.0578112 4.20807e-06 Final line search alpha, max atom move = 1 4.20807e-06 Iterations, force evaluations = 493 985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2497 | 1.2497 | 1.2497 | 0.0 | 86.95 Neigh | 0.012305 | 0.012305 | 0.012305 | 0.0 | 0.86 Comm | 0.038623 | 0.038623 | 0.038623 | 0.0 | 2.69 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.012764 | 0.012764 | 0.012764 | 0.0 | 0.89 Other | | 0.1238 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54211 ave 54211 max 54211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54211 Ave neighs/atom = 467.336 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 : 1366565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366565 -20.669604 -20.669604 -21.481655 8.8220309 -8.9636165 -64.303379 -20.669604 0 1366600 -20.669832 -20.669832 0.75416251 0.7806889 0.75301411 0.72878452 -20.669832 0 1366700 -20.669845 -20.669845 -0.071954387 -0.16479513 -0.028684896 -0.02238313 -20.669845 0 1366800 -20.669845 -20.669845 0.001271199 0.0010856989 0.0083015397 -0.0055736417 -20.669845 0 1366900 -20.669845 -20.669845 0.00093489906 0.001180439 0.00032882898 0.0012954292 -20.669845 0 1367000 -20.669845 -20.669845 -1.1429252e-05 -1.4433467e-05 -1.2655681e-05 -7.1986081e-06 -20.669845 0 Loop time of 1.29865 on 1 procs for 435 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6696035245 -20.6698453858 -20.6698453858 Force two-norm initial, final = 0.0864716 3.52066e-08 Force max component initial, final = 0.0820175 1.84049e-08 Final line search alpha, max atom move = 1 1.84049e-08 Iterations, force evaluations = 435 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0357 | 1.0357 | 1.0357 | 0.0 | 79.75 Neigh | 0.038649 | 0.038649 | 0.038649 | 0.0 | 2.98 Comm | 0.088072 | 0.088072 | 0.088072 | 0.0 | 6.78 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.04 Other | | 0.1356 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54234 ave 54234 max 54234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54234 Ave neighs/atom = 467.534 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 : 1367000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367000 -20.676536 -20.676536 -27.09588 11.194787 -11.390118 -81.092311 -20.676536 0 1367100 -20.676926 -20.676926 -0.32647094 -0.92571778 0.87848936 -0.93218441 -20.676926 0 1367200 -20.676928 -20.676928 -0.48969972 -0.15398695 -0.54783512 -0.76727709 -20.676928 0 1367300 -20.676929 -20.676929 -0.022356346 0.45761515 -0.6147394 0.090055213 -20.676929 0 1367400 -20.676929 -20.676929 0.013380767 0.02059766 0.0027813319 0.016763309 -20.676929 0 1367500 -20.676929 -20.676929 0.01495158 0.010866308 0.0198524 0.014136031 -20.676929 0 1367522 -20.676929 -20.676929 -0.00155534 0.00087029865 -0.0048775527 -0.00065876595 -20.676929 0 Loop time of 1.60961 on 1 procs for 522 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6765362613 -20.6769293268 -20.6769293268 Force two-norm initial, final = 0.109096 6.42511e-06 Force max component initial, final = 0.103409 6.21835e-06 Final line search alpha, max atom move = 1 6.21835e-06 Iterations, force evaluations = 522 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3464 | 1.3464 | 1.3464 | 0.0 | 83.65 Neigh | 0.071066 | 0.071066 | 0.071066 | 0.0 | 4.42 Comm | 0.069921 | 0.069921 | 0.069921 | 0.0 | 4.34 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.04 Other | | 0.1215 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54315 ave 54315 max 54315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54315 Ave neighs/atom = 468.233 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 : 1367522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367522 -20.684886 -20.684886 -31.780018 13.731601 -13.873842 -95.197811 -20.684886 0 1367600 -20.685437 -20.685437 -0.95645507 -0.53916454 0.81306564 -3.1432663 -20.685437 0 1367700 -20.68544 -20.68544 -0.39032379 -0.42605659 -0.61553353 -0.12938126 -20.68544 0 1367800 -20.68544 -20.68544 0.011571016 -0.2065734 -0.034578666 0.27586512 -20.68544 0 1367900 -20.68544 -20.68544 0.0068358521 0.010197564 0.03431127 -0.024001278 -20.68544 0 1368000 -20.68544 -20.68544 0.00012669413 -0.0038001494 0.0026717313 0.0015085004 -20.68544 0 1368100 -20.68544 -20.68544 0.0014226383 0.00079255331 0.0033602507 0.00011511092 -20.68544 0 1368200 -20.68544 -20.68544 -4.3995625e-05 -3.552267e-05 -5.2535218e-05 -4.3928988e-05 -20.68544 0 1368228 -20.68544 -20.68544 3.4329431e-08 -1.6320275e-08 5.1422159e-07 -3.9491302e-07 -20.68544 0 Loop time of 2.09538 on 1 procs for 706 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6848861812 -20.6854397399 -20.6854397399 Force two-norm initial, final = 0.128286 3.47477e-08 Force max component initial, final = 0.121363 8.89005e-09 Final line search alpha, max atom move = 0.5 4.44502e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.684 | 1.684 | 1.684 | 0.0 | 80.37 Neigh | 0.048562 | 0.048562 | 0.048562 | 0.0 | 2.32 Comm | 0.11218 | 0.11218 | 0.11218 | 0.0 | 5.35 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.04 Other | | 0.2498 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54337 ave 54337 max 54337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54337 Ave neighs/atom = 468.422 Neighbor list builds = 25 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 : 1368228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368228 -20.694336 -20.694336 -35.654629 15.455708 -16.8603 -105.55929 -20.694336 0 1368300 -20.69501 -20.69501 -0.83348159 -1.0208227 -0.4139731 -1.0656489 -20.69501 0 1368400 -20.695023 -20.695023 0.0069301305 0.031781737 0.0051824143 -0.016173759 -20.695023 0 1368500 -20.695023 -20.695023 0.0072165705 0.012755639 0.0086810142 0.00021305841 -20.695023 0 1368600 -20.695023 -20.695023 -0.00016115592 -0.00065537036 -0.00056312046 0.00073502307 -20.695023 0 1368700 -20.695023 -20.695023 0.0010094974 0.00042613915 0.0013325017 0.0012698513 -20.695023 0 1368800 -20.695023 -20.695023 0.00013497917 5.9774899e-06 0.0002178284 0.00018113162 -20.695023 0 1368850 -20.695023 -20.695023 -6.035299e-07 8.409615e-07 -1.7765593e-06 -8.7499191e-07 -20.695023 0 Loop time of 1.85384 on 1 procs for 622 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6943360154 -20.6950228178 -20.6950228178 Force two-norm initial, final = 0.142541 3.27488e-09 Force max component initial, final = 0.134529 2.26347e-09 Final line search alpha, max atom move = 1 2.26347e-09 Iterations, force evaluations = 622 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.511 | 1.511 | 1.511 | 0.0 | 81.50 Neigh | 0.050432 | 0.050432 | 0.050432 | 0.0 | 2.72 Comm | 0.097696 | 0.097696 | 0.097696 | 0.0 | 5.27 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.04 Other | | 0.1939 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54349 ave 54349 max 54349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54349 Ave neighs/atom = 468.526 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 : 1368850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368850 -20.704262 -20.704262 -36.939241 16.728602 -18.876198 -108.67013 -20.704262 0 1368900 -20.704963 -20.704963 1.2957306 1.5099829 2.4167042 -0.039495494 -20.704963 0 1369000 -20.704996 -20.704996 0.27281996 0.34796591 0.30003195 0.17046202 -20.704996 0 1369100 -20.704996 -20.704996 -0.03990645 -0.12390784 -0.020745095 0.02493359 -20.704996 0 1369200 -20.704996 -20.704996 -0.029592853 -0.091581232 -0.0031417652 0.0059444376 -20.704996 0 1369300 -20.704996 -20.704996 -0.004496211 -0.0056608891 -0.0053307375 -0.0024970064 -20.704996 0 1369400 -20.704996 -20.704996 -0.00054456096 -0.00078075708 -0.0008084057 -4.4520089e-05 -20.704996 0 1369445 -20.704996 -20.704996 1.1084518e-05 0.0001978309 0.000213017 -0.00037759435 -20.704996 0 Loop time of 1.77794 on 1 procs for 595 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7042620313 -20.7049964329 -20.7049964329 Force two-norm initial, final = 0.147185 6.11874e-07 Force max component initial, final = 0.138446 4.81083e-07 Final line search alpha, max atom move = 1 4.81083e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3442 | 1.3442 | 1.3442 | 0.0 | 75.61 Neigh | 0.051712 | 0.051712 | 0.051712 | 0.0 | 2.91 Comm | 0.10018 | 0.10018 | 0.10018 | 0.0 | 5.63 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.016422 | 0.016422 | 0.016422 | 0.0 | 0.92 Other | | 0.2653 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54405 ave 54405 max 54405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54405 Ave neighs/atom = 469.009 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 : 1369445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369445 -20.71361 -20.71361 -33.846411 17.944457 -19.805185 -99.678504 -20.71361 0 1369500 -20.714219 -20.714219 -2.3745702 -3.7475857 -4.0176346 0.6415098 -20.714219 0 1369600 -20.714235 -20.714235 0.14333016 0.55636203 0.73659606 -0.86296759 -20.714235 0 1369700 -20.714236 -20.714236 0.59496159 0.92993633 0.038195505 0.81675295 -20.714236 0 1369800 -20.714237 -20.714237 0.14866257 0.15534379 0.22519799 0.065445922 -20.714237 0 1369900 -20.714237 -20.714237 -0.013743367 -0.031688504 0.027598484 -0.037140082 -20.714237 0 1370000 -20.714237 -20.714237 -7.6378025e-05 -0.00028728881 -0.000269702 0.00032785674 -20.714237 0 1370100 -20.714237 -20.714237 -7.9453786e-06 -8.8476522e-06 -1.1353909e-05 -3.6345743e-06 -20.714237 0 1370200 -20.714237 -20.714237 -1.286386e-06 -2.2027647e-06 1.3154531e-06 -2.9718464e-06 -20.714237 0 1370300 -20.714237 -20.714237 -4.9915932e-07 -5.9405218e-07 -6.0550228e-07 -2.9792352e-07 -20.714237 0 1370373 -20.714237 -20.714237 7.5961333e-08 1.4747501e-07 8.3672432e-08 -3.2634475e-09 -20.714237 0 Loop time of 2.75053 on 1 procs for 928 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7136097161 -20.7142374904 -20.7142374904 Force two-norm initial, final = 0.136149 2.19192e-10 Force max component initial, final = 0.126945 1.87726e-10 Final line search alpha, max atom move = 1 1.87726e-10 Iterations, force evaluations = 928 1855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1857 | 2.1857 | 2.1857 | 0.0 | 79.46 Neigh | 0.071439 | 0.071439 | 0.071439 | 0.0 | 2.60 Comm | 0.15117 | 0.15117 | 0.15117 | 0.0 | 5.50 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.04 Other | | 0.341 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54425 ave 54425 max 54425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54425 Ave neighs/atom = 469.181 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 : 1370373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370373 -20.720779 -20.720779 -25.492834 18.014205 -19.684405 -74.808303 -20.720779 0 1370400 -20.721105 -20.721105 4.7248079 2.9769553 5.3645155 5.8329528 -20.721105 0 1370500 -20.721139 -20.721139 -0.7353812 0.87996073 -1.9900917 -1.0960126 -20.721139 0 1370600 -20.721141 -20.721141 0.074031872 -0.33602808 0.019942242 0.53818145 -20.721141 0 1370700 -20.721141 -20.721141 0.021191494 0.025643399 0.32691855 -0.28898746 -20.721141 0 1370800 -20.721142 -20.721142 0.022040454 -0.024947747 0.041036564 0.050032545 -20.721142 0 1370900 -20.721142 -20.721142 0.010947361 0.0021357576 0.013525803 0.017180521 -20.721142 0 1371000 -20.721142 -20.721142 0.0057682115 0.011942304 0.0050015608 0.00036076954 -20.721142 0 1371100 -20.721142 -20.721142 -3.9679285e-05 0.0053447633 -0.0064612773 0.00099747615 -20.721142 0 1371200 -20.721142 -20.721142 -1.790648e-05 -0.00039705047 -0.00035999541 0.00070332644 -20.721142 0 1371277 -20.721142 -20.721142 -1.6385073e-05 -1.3013611e-05 -1.4468458e-05 -2.1673152e-05 -20.721142 0 Loop time of 2.72416 on 1 procs for 904 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7207785119 -20.7211416005 -20.7211416005 Force two-norm initial, final = 0.104711 4.41976e-08 Force max component initial, final = 0.095242 2.75948e-08 Final line search alpha, max atom move = 1 2.75948e-08 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2403 | 2.2403 | 2.2403 | 0.0 | 82.24 Neigh | 0.084142 | 0.084142 | 0.084142 | 0.0 | 3.09 Comm | 0.14877 | 0.14877 | 0.14877 | 0.0 | 5.46 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.04 Other | | 0.2498 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54453 ave 54453 max 54453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54453 Ave neighs/atom = 469.422 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371277 -20.723879 -20.723879 -10.25331 17.616919 -16.978032 -31.398816 -20.723879 0 1371300 -20.723947 -20.723947 0.73922633 0.96347116 0.95446397 0.29974385 -20.723947 0 1371400 -20.723956 -20.723956 0.24404324 0.54622289 -0.13539971 0.32130654 -20.723956 0 1371500 -20.723956 -20.723956 -0.35017745 -0.42375512 -0.3458314 -0.28094581 -20.723956 0 1371600 -20.723957 -20.723957 -0.038265145 0.033948917 -0.18864888 0.039904531 -20.723957 0 1371700 -20.723957 -20.723957 0.0062389514 -0.042889533 -0.02532885 0.086935238 -20.723957 0 1371800 -20.723957 -20.723957 -0.0048661156 -0.021881973 0.049375733 -0.042092107 -20.723957 0 1371900 -20.723957 -20.723957 0.00049045948 0.0041251603 -0.0024575464 -0.00019623548 -20.723957 0 1371983 -20.723957 -20.723957 2.9341553e-07 2.7542525e-05 -5.0441318e-05 2.3779039e-05 -20.723957 0 Loop time of 2.1224 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7238786791 -20.7239568257 -20.7239568257 Force two-norm initial, final = 0.0522241 6.55176e-07 Force max component initial, final = 0.0399661 1.36015e-07 Final line search alpha, max atom move = 0.5 6.80077e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7636 | 1.7636 | 1.7636 | 0.0 | 83.09 Neigh | 0.021448 | 0.021448 | 0.021448 | 0.0 | 1.01 Comm | 0.092979 | 0.092979 | 0.092979 | 0.0 | 4.38 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.04 Other | | 0.2434 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54489 ave 54489 max 54489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54489 Ave neighs/atom = 469.733 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 : 1371983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371983 -20.721459 -20.721459 9.659056 14.795148 -12.49728 26.679299 -20.721459 0 1372000 -20.72151 -20.72151 -0.40242407 -0.36102662 0.07670413 -0.92294971 -20.72151 0 1372100 -20.721518 -20.721518 0.1982329 0.10898249 0.032842041 0.45287418 -20.721518 0 1372200 -20.721519 -20.721519 0.084293725 -0.017833619 0.22319262 0.047522173 -20.721519 0 1372300 -20.721519 -20.721519 0.13677896 0.055296539 0.052513001 0.30252734 -20.721519 0 1372400 -20.721519 -20.721519 0.00848302 0.0072912778 0.011202146 0.0069556364 -20.721519 0 1372500 -20.721519 -20.721519 0.00049604749 0.00045654172 -0.0007826529 0.0018142537 -20.721519 0 1372600 -20.721519 -20.721519 -0.002319749 -0.0039538034 -0.0024052401 -0.0006002034 -20.721519 0 1372700 -20.721519 -20.721519 9.7436918e-05 0.00023318582 8.6241796e-05 -2.711686e-05 -20.721519 0 1372800 -20.721519 -20.721519 9.9167231e-06 1.0898684e-05 1.0207945e-05 8.6435406e-06 -20.721519 0 1372900 -20.721519 -20.721519 2.9284321e-07 2.0874492e-07 7.4741507e-08 5.950432e-07 -20.721519 0 1372947 -20.721519 -20.721519 -2.1917956e-09 -2.5555224e-08 -6.4133884e-08 8.3113721e-08 -20.721519 0 Loop time of 2.81149 on 1 procs for 964 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.721458581 -20.7215191276 -20.7215191276 Force two-norm initial, final = 0.0435612 1.64662e-10 Force max component initial, final = 0.0339558 1.0578e-10 Final line search alpha, max atom move = 1 1.0578e-10 Iterations, force evaluations = 964 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3625 | 2.3625 | 2.3625 | 0.0 | 84.03 Neigh | 0.01739 | 0.01739 | 0.01739 | 0.0 | 0.62 Comm | 0.099024 | 0.099024 | 0.099024 | 0.0 | 3.52 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.04 Other | | 0.3313 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54488 ave 54488 max 54488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54488 Ave neighs/atom = 469.724 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 : 1372947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372947 -20.713523 -20.713523 31.106339 10.873094 -6.3394091 88.785333 -20.713523 0 1373000 -20.713963 -20.713963 -8.5425731 -13.970448 0.60367886 -12.26095 -20.713963 0 1373100 -20.713973 -20.713973 0.032475516 -0.06879936 -0.063240154 0.22946606 -20.713973 0 1373200 -20.713973 -20.713973 0.010668637 0.047315758 0.036841188 -0.052151036 -20.713973 0 1373300 -20.713973 -20.713973 0.0060083908 0.18486656 -0.21721035 0.05036897 -20.713973 0 1373400 -20.713973 -20.713973 0.0018572232 0.0023751366 0.00077826291 0.0024182701 -20.713973 0 1373500 -20.713973 -20.713973 -0.00016582417 7.6448559e-05 -0.0002969076 -0.00027701347 -20.713973 0 1373544 -20.713973 -20.713973 -0.00037207416 -0.00045147865 -0.00028168259 -0.00038306125 -20.713973 0 Loop time of 1.77743 on 1 procs for 597 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7135229731 -20.7139734307 -20.7139734307 Force two-norm initial, final = 0.118757 8.46288e-07 Force max component initial, final = 0.11301 5.74824e-07 Final line search alpha, max atom move = 1 5.74824e-07 Iterations, force evaluations = 597 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4316 | 1.4316 | 1.4316 | 0.0 | 80.54 Neigh | 0.037465 | 0.037465 | 0.037465 | 0.0 | 2.11 Comm | 0.044958 | 0.044958 | 0.044958 | 0.0 | 2.53 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.04 Other | | 0.2625 | | | 14.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54473 ave 54473 max 54473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54473 Ave neighs/atom = 469.595 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 : 1373544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373544 -20.701688 -20.701688 47.655659 5.0262958 -0.4964485 138.43713 -20.701688 0 1373600 -20.702672 -20.702672 6.6970272 10.236641 4.4691468 5.3852936 -20.702672 0 1373700 -20.702709 -20.702709 0.1898281 0.20557917 0.2439763 0.11992883 -20.702709 0 1373800 -20.702709 -20.702709 -0.023399291 -0.17177541 -0.023231418 0.12480895 -20.702709 0 1373900 -20.702709 -20.702709 0.011162559 0.01039242 -0.18670053 0.20979579 -20.702709 0 1374000 -20.702709 -20.702709 -0.022851345 -0.049590447 -0.069489263 0.050525674 -20.702709 0 1374100 -20.702709 -20.702709 0.02218948 0.017353888 0.013705745 0.035508809 -20.702709 0 1374200 -20.702709 -20.702709 0.0020577461 0.0077448595 0.0049372912 -0.0065089125 -20.702709 0 1374300 -20.702709 -20.702709 0.0011661257 0.0010690744 0.0012535514 0.0011757514 -20.702709 0 1374400 -20.702709 -20.702709 0.00089918553 0.001551567 0.0014152491 -0.00026925949 -20.702709 0 1374412 -20.702709 -20.702709 0.0010551583 2.3890327e-05 0.00017454383 0.0029670408 -20.702709 0 Loop time of 2.58724 on 1 procs for 868 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7016881863 -20.7027090086 -20.7027090086 Force two-norm initial, final = 0.183404 3.79532e-06 Force max component initial, final = 0.176253 3.77723e-06 Final line search alpha, max atom move = 1 3.77723e-06 Iterations, force evaluations = 868 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1546 | 2.1546 | 2.1546 | 0.0 | 83.28 Neigh | 0.13193 | 0.13193 | 0.13193 | 0.0 | 5.10 Comm | 0.10393 | 0.10393 | 0.10393 | 0.0 | 4.02 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.04 Other | | 0.1956 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54477 ave 54477 max 54477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54477 Ave neighs/atom = 469.629 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 : 1374412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374412 -20.688116 -20.688116 57.32501 -0.21229813 3.06378 169.12355 -20.688116 0 1374500 -20.689552 -20.689552 -0.38697525 0.86173011 -0.57792603 -1.4447298 -20.689552 0 1374600 -20.68956 -20.68956 -0.021217509 -0.047975182 -0.018734577 0.0030572309 -20.68956 0 1374700 -20.68956 -20.68956 -0.085177279 -0.039222312 -0.13021941 -0.086090119 -20.68956 0 1374800 -20.68956 -20.68956 -0.00012935488 -0.00029601101 0.00013473886 -0.00022679249 -20.68956 0 1374900 -20.68956 -20.68956 0.00037434797 0.00025184554 -2.1238796e-05 0.00089243716 -20.68956 0 1375000 -20.68956 -20.68956 8.2847085e-05 2.4989481e-05 0.00012707606 9.6475712e-05 -20.68956 0 1375100 -20.68956 -20.68956 3.9297145e-05 2.9660481e-05 4.8068842e-05 4.0162111e-05 -20.68956 0 1375200 -20.68956 -20.68956 5.3665928e-07 8.5961867e-07 -3.9500319e-06 4.7003911e-06 -20.68956 0 1375300 -20.68956 -20.68956 3.1540381e-08 4.4507596e-08 1.349496e-08 3.6618587e-08 -20.68956 0 1375400 -20.68956 -20.68956 1.4347453e-09 -1.6287355e-10 2.9509664e-09 1.5161432e-09 -20.68956 0 1375417 -20.68956 -20.68956 3.5751482e-10 3.5127629e-10 7.626626e-10 -4.1394436e-11 -20.68956 0 Loop time of 2.9992 on 1 procs for 1005 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.688116095 -20.6895599658 -20.6895599658 Force two-norm initial, final = 0.223715 1.10009e-12 Force max component initial, final = 0.215405 9.71779e-13 Final line search alpha, max atom move = 1 9.71779e-13 Iterations, force evaluations = 1005 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4123 | 2.4123 | 2.4123 | 0.0 | 80.43 Neigh | 0.10366 | 0.10366 | 0.10366 | 0.0 | 3.46 Comm | 0.09902 | 0.09902 | 0.09902 | 0.0 | 3.30 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.01 Modify | 0.021142 | 0.021142 | 0.021142 | 0.0 | 0.70 Other | | 0.3628 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54459 ave 54459 max 54459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54459 Ave neighs/atom = 469.474 Neighbor list builds = 39 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 : 1375417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375417 -20.674517 -20.674517 59.27128 -5.5290281 5.4196372 177.92323 -20.674517 0 1375500 -20.676042 -20.676042 -0.51923264 2.9729045 -3.3311876 -1.1994148 -20.676042 0 1375600 -20.676078 -20.676078 0.53192434 -0.064425896 0.66826459 0.99193431 -20.676078 0 1375700 -20.676078 -20.676078 0.21790614 0.27378882 0.068218213 0.31171138 -20.676078 0 1375800 -20.676079 -20.676079 0.056926109 0.13809454 0.068277695 -0.035593913 -20.676079 0 1375900 -20.676079 -20.676079 0.057070891 0.057228522 0.034153882 0.079830269 -20.676079 0 1376000 -20.676079 -20.676079 0.022690603 0.0487325 0.014677701 0.0046616089 -20.676079 0 1376100 -20.676079 -20.676079 0.011829231 0.034824097 0.0086411306 -0.0079775338 -20.676079 0 1376200 -20.676079 -20.676079 -0.00094338453 0.0048358455 -0.016379241 0.0087132417 -20.676079 0 1376300 -20.676079 -20.676079 0.00020063745 0.00052555253 -0.0009861338 0.0010624936 -20.676079 0 1376400 -20.676079 -20.676079 0.00010108917 9.3995698e-05 -2.2692971e-05 0.00023196477 -20.676079 0 1376474 -20.676079 -20.676079 2.9288674e-08 -1.2800256e-06 2.6782517e-06 -1.3103602e-06 -20.676079 0 Loop time of 3.13126 on 1 procs for 1057 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6745172871 -20.6760785587 -20.6760785587 Force two-norm initial, final = 0.235467 5.31938e-08 Force max component initial, final = 0.226719 1.28014e-08 Final line search alpha, max atom move = 0.5 6.4007e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5331 | 2.5331 | 2.5331 | 0.0 | 80.90 Neigh | 0.061884 | 0.061884 | 0.061884 | 0.0 | 1.98 Comm | 0.12797 | 0.12797 | 0.12797 | 0.0 | 4.09 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.0011857 | 0.0011857 | 0.0011857 | 0.0 | 0.04 Other | | 0.4069 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54465 ave 54465 max 54465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54465 Ave neighs/atom = 469.526 Neighbor list builds = 49 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 : 1376474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376474 -20.661854 -20.661854 57.150898 -8.1224248 6.301105 173.27401 -20.661854 0 1376500 -20.663186 -20.663186 -1.2962028 -0.011757211 -0.063628107 -3.8132231 -20.663186 0 1376600 -20.663304 -20.663304 -2.6211582 -2.5970702 -0.37782002 -4.8885846 -20.663304 0 1376700 -20.663306 -20.663306 0.060337725 0.17676697 0.16147483 -0.15722862 -20.663306 0 1376800 -20.663306 -20.663306 0.071967632 0.079832962 0.034258699 0.10181123 -20.663306 0 1376900 -20.663306 -20.663306 -0.00012641329 0.00046042457 -0.00086704795 2.7383498e-05 -20.663306 0 1377000 -20.663306 -20.663306 -0.00037006442 0.00039260199 0.00064804174 -0.002150837 -20.663306 0 1377100 -20.663306 -20.663306 -0.00010336903 0.00019480643 9.4486819e-05 -0.00059940035 -20.663306 0 1377200 -20.663306 -20.663306 -3.3439405e-05 -1.2142171e-06 5.6401789e-06 -0.00010474418 -20.663306 0 1377275 -20.663306 -20.663306 -7.8785006e-05 -0.00017043108 -0.00015312819 8.7204248e-05 -20.663306 0 Loop time of 2.36003 on 1 procs for 801 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6618541332 -20.6633057491 -20.6633057491 Force two-norm initial, final = 0.229317 3.14615e-07 Force max component initial, final = 0.220905 2.17412e-07 Final line search alpha, max atom move = 1 2.17412e-07 Iterations, force evaluations = 801 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0056 | 2.0056 | 2.0056 | 0.0 | 84.98 Neigh | 0.055646 | 0.055646 | 0.055646 | 0.0 | 2.36 Comm | 0.071912 | 0.071912 | 0.071912 | 0.0 | 3.05 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.04 Other | | 0.2258 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54392 ave 54392 max 54392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54392 Ave neighs/atom = 468.897 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 : 1377275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377275 -20.650621 -20.650621 51.508988 -10.030826 6.1863474 158.37144 -20.650621 0 1377300 -20.651723 -20.651723 9.342133 21.37859 11.986277 -5.3384675 -20.651723 0 1377400 -20.651828 -20.651828 0.52735142 0.3498223 0.91314082 0.31909116 -20.651828 0 1377500 -20.651829 -20.651829 0.060836375 -0.018559808 0.23709394 -0.036025007 -20.651829 0 1377600 -20.651829 -20.651829 0.00063852928 0.00068519779 4.6729464e-05 0.0011836606 -20.651829 0 1377700 -20.651829 -20.651829 0.00044893959 0.0015685462 0.0012561999 -0.0014779273 -20.651829 0 1377800 -20.651829 -20.651829 -2.6912568e-06 2.451654e-05 -7.4920429e-07 -3.1841106e-05 -20.651829 0 1377900 -20.651829 -20.651829 6.0097012e-07 -1.0292587e-05 1.4602818e-05 -2.5073204e-06 -20.651829 0 1378000 -20.651829 -20.651829 -5.4622298e-08 4.4893116e-07 -2.2479241e-07 -3.8800565e-07 -20.651829 0 1378045 -20.651829 -20.651829 -1.3137965e-07 -8.0068389e-08 -2.7315334e-08 -2.8675522e-07 -20.651829 0 Loop time of 2.31353 on 1 procs for 770 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6506210827 -20.6518288645 -20.6518288645 Force two-norm initial, final = 0.209712 3.90351e-10 Force max component initial, final = 0.202008 3.65755e-10 Final line search alpha, max atom move = 1 3.65755e-10 Iterations, force evaluations = 770 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8943 | 1.8943 | 1.8943 | 0.0 | 81.88 Neigh | 0.045298 | 0.045298 | 0.045298 | 0.0 | 1.96 Comm | 0.09173 | 0.09173 | 0.09173 | 0.0 | 3.96 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.04 Other | | 0.2812 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54335 ave 54335 max 54335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54335 Ave neighs/atom = 468.405 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 : 1378045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378045 -20.641 -20.641 44.108441 -10.720533 5.3233358 137.72252 -20.641 0 1378100 -20.641898 -20.641898 -3.930859 -8.1956402 -11.169538 7.5726013 -20.641898 0 1378200 -20.641925 -20.641925 0.31755431 0.14301965 -0.3537428 1.1633861 -20.641925 0 1378300 -20.641926 -20.641926 -0.0069775057 -0.0037094033 -0.0059882735 -0.01123484 -20.641926 0 1378400 -20.641926 -20.641926 0.0016475212 0.0016567388 0.0017106088 0.0015752161 -20.641926 0 1378500 -20.641926 -20.641926 -4.9992305e-05 -0.00039789276 0.00063295779 -0.00038504194 -20.641926 0 1378600 -20.641926 -20.641926 -3.4272395e-05 -4.9020409e-05 -5.0611385e-05 -3.1853905e-06 -20.641926 0 1378700 -20.641926 -20.641926 -0.0002681687 -0.00043356608 -0.00020467061 -0.00016626941 -20.641926 0 1378800 -20.641926 -20.641926 -9.5351843e-06 4.3660053e-05 -1.8627557e-05 -5.363805e-05 -20.641926 0 1378900 -20.641926 -20.641926 -2.1267094e-07 -1.3665533e-07 -3.2763957e-08 -4.6859353e-07 -20.641926 0 1378989 -20.641926 -20.641926 -3.7629122e-08 -5.9723078e-08 2.2741483e-08 -7.5905771e-08 -20.641926 0 Loop time of 2.78185 on 1 procs for 944 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6410003164 -20.6419256234 -20.6419256234 Force two-norm initial, final = 0.182539 1.32529e-10 Force max component initial, final = 0.175752 9.68642e-11 Final line search alpha, max atom move = 1 9.68642e-11 Iterations, force evaluations = 944 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.391 | 2.391 | 2.391 | 0.0 | 85.95 Neigh | 0.074099 | 0.074099 | 0.074099 | 0.0 | 2.66 Comm | 0.067753 | 0.067753 | 0.067753 | 0.0 | 2.44 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.04 Other | | 0.2477 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54250 ave 54250 max 54250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54250 Ave neighs/atom = 467.672 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 : 1378989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378989 -20.633021 -20.633021 36.989211 -9.6759099 4.8644246 115.77912 -20.633021 0 1379000 -20.633549 -20.633549 2.8143954 0.67668186 7.7069941 0.0595101 -20.633549 0 1379100 -20.633665 -20.633665 0.97569298 3.5488689 -1.4163175 0.79452749 -20.633665 0 1379200 -20.633677 -20.633677 0.29894965 0.30357824 0.29826258 0.29500812 -20.633677 0 1379300 -20.633678 -20.633678 -0.00078654202 -0.23955113 0.28170885 -0.044517344 -20.633678 0 1379400 -20.633678 -20.633678 -0.00069738881 -0.00069363341 -0.0090398448 0.0076413118 -20.633678 0 1379500 -20.633678 -20.633678 -7.7001338e-05 -0.00022273568 0.00012663113 -0.00013489946 -20.633678 0 1379573 -20.633678 -20.633678 -1.6519469e-05 -6.2163422e-06 -2.7636895e-05 -1.5705169e-05 -20.633678 0 Loop time of 1.7425 on 1 procs for 584 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6330212596 -20.6336778204 -20.6336778204 Force two-norm initial, final = 0.153494 4.67147e-08 Force max component initial, final = 0.147811 3.52944e-08 Final line search alpha, max atom move = 1 3.52944e-08 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4066 | 1.4066 | 1.4066 | 0.0 | 80.72 Neigh | 0.068525 | 0.068525 | 0.068525 | 0.0 | 3.93 Comm | 0.076525 | 0.076525 | 0.076525 | 0.0 | 4.39 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.04 Other | | 0.19 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54274 ave 54274 max 54274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54274 Ave neighs/atom = 467.879 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 : 1379573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379573 -20.62665 -20.62665 29.306267 -8.6633302 3.9293516 92.65278 -20.62665 0 1379600 -20.627049 -20.627049 -1.6213368 1.9723077 -4.5786593 -2.2576587 -20.627049 0 1379700 -20.627077 -20.627077 -0.047324258 -0.12113454 -0.24265211 0.22181388 -20.627077 0 1379800 -20.627077 -20.627077 -0.020165193 -0.062496054 0.012821758 -0.010821283 -20.627077 0 1379900 -20.627077 -20.627077 0.0015343638 0.0014503988 0.0019005256 0.0012521669 -20.627077 0 1379933 -20.627077 -20.627077 -9.6579019e-07 -1.9155921e-05 9.5134094e-05 -7.8875544e-05 -20.627077 0 Loop time of 1.03373 on 1 procs for 360 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6266499418 -20.6270773237 -20.6270773237 Force two-norm initial, final = 0.122938 3.41725e-07 Force max component initial, final = 0.118329 1.2153e-07 Final line search alpha, max atom move = 0.5 6.07651e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86549 | 0.86549 | 0.86549 | 0.0 | 83.72 Neigh | 0.033067 | 0.033067 | 0.033067 | 0.0 | 3.20 Comm | 0.031286 | 0.031286 | 0.031286 | 0.0 | 3.03 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.04 Other | | 0.1034 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54246 ave 54246 max 54246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54246 Ave neighs/atom = 467.638 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 : 1379933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379933 -20.621846 -20.621846 22.044051 -6.8192633 2.8610828 70.090334 -20.621846 0 1380000 -20.622092 -20.622092 0.01220794 -0.10881223 0.19604935 -0.050613307 -20.622092 0 1380100 -20.622094 -20.622094 0.044078757 -0.072752072 0.064725032 0.14026331 -20.622094 0 1380200 -20.622094 -20.622094 -0.0025925494 0.0018905122 -0.00027350271 -0.0093946578 -20.622094 0 1380300 -20.622094 -20.622094 -0.0051563046 -0.0019788391 -0.0082431577 -0.0052469169 -20.622094 0 1380400 -20.622094 -20.622094 0.00097815268 -7.8291192e-05 0.0014256083 0.001587141 -20.622094 0 1380484 -20.622094 -20.622094 1.6176837e-05 3.5903777e-05 -2.0139456e-05 3.2766192e-05 -20.622094 0 Loop time of 1.65187 on 1 procs for 551 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6218461268 -20.6220941894 -20.6220941894 Force two-norm initial, final = 0.0930105 8.86929e-08 Force max component initial, final = 0.0895406 4.58786e-08 Final line search alpha, max atom move = 1 4.58786e-08 Iterations, force evaluations = 551 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4119 | 1.4119 | 1.4119 | 0.0 | 85.47 Neigh | 0.038474 | 0.038474 | 0.038474 | 0.0 | 2.33 Comm | 0.080473 | 0.080473 | 0.080473 | 0.0 | 4.87 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.04 Other | | 0.1203 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54233 ave 54233 max 54233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54233 Ave neighs/atom = 467.526 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 : 1380484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380484 -20.618564 -20.618564 14.830628 -5.4166759 1.888308 48.020251 -20.618564 0 1380500 -20.618667 -20.618667 -1.2331782 -1.5790107 -1.805012 -0.31551188 -20.618667 0 1380600 -20.618682 -20.618682 -0.016844135 0.011520185 -0.058212971 -0.0038396196 -20.618682 0 1380700 -20.618682 -20.618682 -0.0019687047 -0.007887086 0.019001549 -0.017020577 -20.618682 0 1380800 -20.618682 -20.618682 -0.0056132678 -0.016045601 -0.0030034761 0.002209274 -20.618682 0 1380900 -20.618682 -20.618682 0.0002269724 0.00028284477 0.0002457223 0.00015235012 -20.618682 0 1381000 -20.618682 -20.618682 8.131471e-05 4.2411615e-05 0.00012592502 7.5607497e-05 -20.618682 0 1381100 -20.618682 -20.618682 5.7291181e-05 -1.1126493e-05 9.5900205e-05 8.7099831e-05 -20.618682 0 1381190 -20.618682 -20.618682 -1.0060433e-07 3.0217759e-08 5.0886084e-07 -8.4089158e-07 -20.618682 0 Loop time of 2.03117 on 1 procs for 706 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6185642735 -20.6186823384 -20.6186823384 Force two-norm initial, final = 0.0638045 5.48678e-08 Force max component initial, final = 0.06136 1.19835e-08 Final line search alpha, max atom move = 0.5 5.99174e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7153 | 1.7153 | 1.7153 | 0.0 | 84.45 Neigh | 0.011197 | 0.011197 | 0.011197 | 0.0 | 0.55 Comm | 0.06916 | 0.06916 | 0.06916 | 0.0 | 3.40 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.04 Other | | 0.2346 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54241 ave 54241 max 54241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54241 Ave neighs/atom = 467.595 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 : 1381190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381190 -20.616771 -20.616771 8.1945483 -2.4292876 1.0339576 25.978975 -20.616771 0 1381200 -20.6168 -20.6168 3.4434082 6.6026667 1.2365326 2.4910252 -20.6168 0 1381300 -20.616806 -20.616806 0.34574412 0.86193756 0.26387817 -0.08858338 -20.616806 0 1381400 -20.616807 -20.616807 0.086861311 0.1413456 0.30450022 -0.18526189 -20.616807 0 1381500 -20.616807 -20.616807 0.21848422 0.14312438 0.29172209 0.2206062 -20.616807 0 1381600 -20.616808 -20.616808 -0.11861751 -0.040626065 -0.11394387 -0.20128259 -20.616808 0 1381700 -20.616808 -20.616808 -0.019121044 -0.024984048 -0.040809416 0.0084303306 -20.616808 0 1381800 -20.616808 -20.616808 -0.0063776599 -0.0038915556 -0.0073210512 -0.0079203729 -20.616808 0 1381900 -20.616808 -20.616808 -7.7768146e-05 -0.00025949746 -0.00012691767 0.00015311068 -20.616808 0 1382000 -20.616808 -20.616808 -6.9180123e-08 1.4956445e-06 -5.8653719e-07 -1.1166477e-06 -20.616808 0 1382100 -20.616808 -20.616808 1.2208706e-08 1.8319662e-08 -6.0843665e-09 2.4390822e-08 -20.616808 0 1382187 -20.616808 -20.616808 1.1874957e-09 1.2282217e-09 9.8359488e-10 1.3506704e-09 -20.616808 0 Loop time of 2.81752 on 1 procs for 997 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6167706486 -20.6168076725 -20.6168076725 Force two-norm initial, final = 0.0345166 3.29289e-12 Force max component initial, final = 0.033201 1.72615e-12 Final line search alpha, max atom move = 1 1.72615e-12 Iterations, force evaluations = 997 1993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.401 | 2.401 | 2.401 | 0.0 | 85.22 Neigh | 0.00418 | 0.00418 | 0.00418 | 0.0 | 0.15 Comm | 0.07973 | 0.07973 | 0.07973 | 0.0 | 2.83 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.04 Other | | 0.3312 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54234 ave 54234 max 54234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54234 Ave neighs/atom = 467.534 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 : 1382187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382187 -20.616442 -20.616442 2.0491552 0.22851229 0.35551596 5.5634372 -20.616442 0 1382200 -20.616445 -20.616445 -0.048717994 0.11263834 0.059158468 -0.31795079 -20.616445 0 1382300 -20.616446 -20.616446 -0.040969979 -0.052602425 -0.19623953 0.12593202 -20.616446 0 1382400 -20.616446 -20.616446 -0.0075249963 -0.0013221129 -0.0092560043 -0.011996872 -20.616446 0 1382500 -20.616446 -20.616446 0.0029537238 0.0021703168 0.0048236195 0.001867235 -20.616446 0 1382542 -20.616446 -20.616446 -2.0074229e-06 0.00010539179 -8.350876e-05 -2.7905299e-05 -20.616446 0 Loop time of 1.00234 on 1 procs for 355 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6164424123 -20.6164457505 -20.6164457505 Force two-norm initial, final = 0.00758153 7.9977e-07 Force max component initial, final = 0.00711066 1.95348e-07 Final line search alpha, max atom move = 0.5 9.76741e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8545 | 0.8545 | 0.8545 | 0.0 | 85.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033824 | 0.033824 | 0.033824 | 0.0 | 3.37 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.04 Other | | 0.1135 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54235 ave 54235 max 54235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54235 Ave neighs/atom = 467.543 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 : 1382542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382542 -20.617578 -20.617578 -4.8359627 1.5830093 -0.5492294 -15.541668 -20.617578 0 1382600 -20.617592 -20.617592 -0.38468433 -0.16593306 -0.59006502 -0.39805491 -20.617592 0 1382700 -20.617593 -20.617593 0.0044442975 -0.21899543 0.2329221 -0.00059377077 -20.617593 0 1382800 -20.617593 -20.617593 -0.036412163 -0.033345767 -0.20305097 0.12716025 -20.617593 0 1382900 -20.617593 -20.617593 0.00054374614 0.19759993 0.013426849 -0.20939554 -20.617593 0 1383000 -20.617593 -20.617593 -0.0023540686 -0.0007660448 -0.0018524643 -0.0044436967 -20.617593 0 1383100 -20.617593 -20.617593 5.2481023e-06 -7.5301601e-05 0.00011202858 -2.0982676e-05 -20.617593 0 1383200 -20.617593 -20.617593 5.4261924e-07 -8.7974222e-06 -1.0633179e-05 2.1058458e-05 -20.617593 0 1383243 -20.617593 -20.617593 8.6453281e-08 5.6158484e-07 2.8874492e-07 -5.9096992e-07 -20.617593 0 Loop time of 2.05651 on 1 procs for 701 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.617578265 -20.6175926749 -20.6175926749 Force two-norm initial, final = 0.0206866 1.15843e-09 Force max component initial, final = 0.0198643 7.55338e-10 Final line search alpha, max atom move = 1 7.55338e-10 Iterations, force evaluations = 701 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6886 | 1.6886 | 1.6886 | 0.0 | 82.11 Neigh | 0.014441 | 0.014441 | 0.014441 | 0.0 | 0.70 Comm | 0.071633 | 0.071633 | 0.071633 | 0.0 | 3.48 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.01008 | 0.01008 | 0.01008 | 0.0 | 0.49 Other | | 0.2715 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54233 ave 54233 max 54233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54233 Ave neighs/atom = 467.526 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 : 1383243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383243 -20.620189 -20.620189 -10.855692 3.9248287 -1.2137216 -35.278182 -20.620189 0 1383300 -20.620257 -20.620257 -0.1534877 0.45935283 0.17155158 -1.0913675 -20.620257 0 1383400 -20.620258 -20.620258 -0.11862298 0.17408653 -0.048551959 -0.4814035 -20.620258 0 1383500 -20.620258 -20.620258 0.22693612 0.17282639 0.26138338 0.24659858 -20.620258 0 1383600 -20.620259 -20.620259 -0.0048605481 -0.016766766 -0.000708306 0.0028934277 -20.620259 0 1383700 -20.620259 -20.620259 -3.022145e-05 0.00023842695 -0.00025288699 -7.6204312e-05 -20.620259 0 1383800 -20.620259 -20.620259 -2.0210065e-06 -6.0031788e-06 7.4422831e-07 -8.0406895e-07 -20.620259 0 1383900 -20.620259 -20.620259 5.2149294e-09 -7.653227e-09 -1.444606e-08 3.7744075e-08 -20.620259 0 1383945 -20.620259 -20.620259 -6.2958099e-11 -3.6713526e-11 2.5135226e-10 -4.0351303e-10 -20.620259 0 Loop time of 2.08801 on 1 procs for 702 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6201889132 -20.6202585847 -20.6202585847 Force two-norm initial, final = 0.0468796 1.77092e-12 Force max component initial, final = 0.0450878 5.15716e-13 Final line search alpha, max atom move = 1 5.15716e-13 Iterations, force evaluations = 702 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8379 | 1.8379 | 1.8379 | 0.0 | 88.02 Neigh | 0.012645 | 0.012645 | 0.012645 | 0.0 | 0.61 Comm | 0.067017 | 0.067017 | 0.067017 | 0.0 | 3.21 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.04 Other | | 0.1694 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54220 ave 54220 max 54220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54220 Ave neighs/atom = 467.414 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 : 1383945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383945 -20.624303 -20.624303 -17.229062 5.3430937 -2.1675233 -54.862757 -20.624303 0 1384000 -20.624467 -20.624467 -0.91301439 -1.4523466 -1.3557976 0.069100972 -20.624467 0 1384100 -20.624472 -20.624472 0.095089605 0.16866746 0.029772764 0.086828592 -20.624472 0 1384200 -20.624472 -20.624472 0.0010750952 0.0028130629 -0.00088190242 0.0012941251 -20.624472 0 1384300 -20.624472 -20.624472 0.008210768 0.0075309738 0.0089613393 0.0081399909 -20.624472 0 1384311 -20.624472 -20.624472 9.6442703e-05 0.00014216371 0.00034917802 -0.00020201362 -20.624472 0 Loop time of 1.07416 on 1 procs for 366 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6243030503 -20.6244720362 -20.6244720362 Force two-norm initial, final = 0.0727856 1.45314e-06 Force max component initial, final = 0.0701096 4.4614e-07 Final line search alpha, max atom move = 0.5 2.2307e-07 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93525 | 0.93525 | 0.93525 | 0.0 | 87.07 Neigh | 0.014643 | 0.014643 | 0.014643 | 0.0 | 1.36 Comm | 0.050127 | 0.050127 | 0.050127 | 0.0 | 4.67 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.04 Other | | 0.07358 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54220 ave 54220 max 54220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54220 Ave neighs/atom = 467.414 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 : 1384311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384311 -20.629962 -20.629962 -23.446811 6.5203126 -3.0073987 -73.853346 -20.629962 0 1384400 -20.630272 -20.630272 -0.06765639 -0.0079144602 0.80872804 -1.0037827 -20.630272 0 1384500 -20.630273 -20.630273 -0.088497 0.23705528 -0.24354007 -0.2590062 -20.630273 0 1384600 -20.630273 -20.630273 0.13719366 0.10858162 0.21913638 0.083862993 -20.630273 0 1384700 -20.630273 -20.630273 0.0067514923 0.011540561 0.014006672 -0.0052927558 -20.630273 0 1384800 -20.630273 -20.630273 -0.00098549721 -0.0011882153 0.00037280252 -0.0021410789 -20.630273 0 1384900 -20.630273 -20.630273 -0.00023119667 -0.00029619951 -0.00015231424 -0.00024507627 -20.630273 0 1385000 -20.630273 -20.630273 -8.316072e-06 -2.2836972e-05 -3.2592388e-06 1.1479945e-06 -20.630273 0 1385017 -20.630273 -20.630273 5.3780797e-09 5.3607745e-09 -2.2356863e-09 1.3009151e-08 -20.630273 0 Loop time of 2.08673 on 1 procs for 706 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6299619434 -20.630273084 -20.630273084 Force two-norm initial, final = 0.0979046 7.62343e-10 Force max component initial, final = 0.0943596 1.80262e-10 Final line search alpha, max atom move = 0.5 9.01311e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6822 | 1.6822 | 1.6822 | 0.0 | 80.61 Neigh | 0.061596 | 0.061596 | 0.061596 | 0.0 | 2.95 Comm | 0.11155 | 0.11155 | 0.11155 | 0.0 | 5.35 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.04 Other | | 0.2304 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54253 ave 54253 max 54253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54253 Ave neighs/atom = 467.698 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 : 1385017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385017 -20.637209 -20.637209 -29.486143 7.7067163 -4.0037789 -92.161366 -20.637209 0 1385100 -20.637701 -20.637701 -0.066764783 -0.22363834 -0.099569589 0.12291358 -20.637701 0 1385200 -20.637704 -20.637704 -0.39283181 -0.44913315 -0.17721549 -0.55214678 -20.637704 0 1385300 -20.637704 -20.637704 -0.074636888 -0.14849652 -0.23457946 0.15916531 -20.637704 0 1385400 -20.637704 -20.637704 -0.0019088565 -0.001229559 -0.0015068869 -0.0029901236 -20.637704 0 1385500 -20.637704 -20.637704 -0.0029626291 -0.0037988822 -0.0025905854 -0.0024984197 -20.637704 0 1385600 -20.637704 -20.637704 0.00024124256 0.00031319143 0.00043970315 -2.916691e-05 -20.637704 0 1385700 -20.637704 -20.637704 2.0494599e-06 -1.2870896e-05 -3.2070481e-05 5.1089757e-05 -20.637704 0 1385757 -20.637704 -20.637704 -3.8620262e-06 9.8912203e-06 -2.3840038e-06 -1.9093295e-05 -20.637704 0 Loop time of 2.11201 on 1 procs for 740 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6372094943 -20.6377038755 -20.6377038755 Force two-norm initial, final = 0.122153 2.88248e-08 Force max component initial, final = 0.11772 2.43884e-08 Final line search alpha, max atom move = 1 2.43884e-08 Iterations, force evaluations = 740 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6858 | 1.6858 | 1.6858 | 0.0 | 79.82 Neigh | 0.024593 | 0.024593 | 0.024593 | 0.0 | 1.16 Comm | 0.093196 | 0.093196 | 0.093196 | 0.0 | 4.41 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.04 Other | | 0.3075 | | | 14.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54280 ave 54280 max 54280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54280 Ave neighs/atom = 467.931 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 : 1385757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385757 -20.64608 -20.64608 -35.202127 8.3014688 -4.5906635 -109.31719 -20.64608 0 1385800 -20.646746 -20.646746 -2.8910938 -4.1666653 1.5948414 -6.1014574 -20.646746 0 1385900 -20.646787 -20.646787 -0.49361171 -0.16248664 -0.29946452 -1.018884 -20.646787 0 1386000 -20.646792 -20.646792 -0.2240795 0.0076914546 -0.015370125 -0.66455984 -20.646792 0 1386100 -20.646792 -20.646792 -0.034233679 -0.045805714 -0.35670432 0.299809 -20.646792 0 1386200 -20.646792 -20.646792 -0.069972511 -0.09617921 -0.03788026 -0.075858063 -20.646792 0 1386300 -20.646792 -20.646792 0.00012784305 -0.0070550235 0.00010503711 0.0073335155 -20.646792 0 1386400 -20.646792 -20.646792 0.0028334575 0.0029154881 0.0036709208 0.0019139635 -20.646792 0 1386500 -20.646792 -20.646792 -0.00043979893 -0.00096517442 -0.0010938933 0.00073967088 -20.646792 0 1386600 -20.646792 -20.646792 -2.8788041e-05 -7.5982419e-05 -8.4266247e-05 7.3884543e-05 -20.646792 0 1386700 -20.646792 -20.646792 -7.1398028e-07 -1.3523111e-06 -1.3058569e-06 5.1622712e-07 -20.646792 0 1386768 -20.646792 -20.646792 4.792438e-07 4.74013e-07 5.0996718e-07 4.5375122e-07 -20.646792 0 Loop time of 3.01609 on 1 procs for 1011 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.64608035 -20.6467924469 -20.6467924469 Force two-norm initial, final = 0.144835 1.09015e-09 Force max component initial, final = 0.139588 6.50951e-10 Final line search alpha, max atom move = 1 6.50951e-10 Iterations, force evaluations = 1011 2021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.536 | 2.536 | 2.536 | 0.0 | 84.08 Neigh | 0.083798 | 0.083798 | 0.083798 | 0.0 | 2.78 Comm | 0.081777 | 0.081777 | 0.081777 | 0.0 | 2.71 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.04 Other | | 0.3132 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54340 ave 54340 max 54340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54340 Ave neighs/atom = 468.448 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 : 1386768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386768 -20.656556 -20.656556 -41.039764 8.1131817 -5.3793946 -125.85308 -20.656556 0 1386800 -20.657402 -20.657402 7.7397357 5.9189033 18.729738 -1.429434 -20.657402 0 1386900 -20.657508 -20.657508 0.19103603 -0.090715078 -0.91833078 1.5821539 -20.657508 0 1387000 -20.657509 -20.657509 -0.1504464 -0.17021965 -0.048916376 -0.23220317 -20.657509 0 1387100 -20.657509 -20.657509 -0.0081024147 -0.006195522 0.00031187044 -0.018423593 -20.657509 0 1387200 -20.657509 -20.657509 0.0051696566 0.0024665548 0.0080951773 0.0049472378 -20.657509 0 1387300 -20.657509 -20.657509 0.00089062928 0.0013794351 0.0016749717 -0.00038251899 -20.657509 0 1387372 -20.657509 -20.657509 0.00021353439 0.00021064544 0.00040020869 2.9749029e-05 -20.657509 0 Loop time of 1.91256 on 1 procs for 604 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6565556557 -20.6575093551 -20.6575093551 Force two-norm initial, final = 0.166583 5.83434e-07 Force max component initial, final = 0.160639 5.10624e-07 Final line search alpha, max atom move = 1 5.10624e-07 Iterations, force evaluations = 604 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5844 | 1.5844 | 1.5844 | 0.0 | 82.84 Neigh | 0.065159 | 0.065159 | 0.065159 | 0.0 | 3.41 Comm | 0.03368 | 0.03368 | 0.03368 | 0.0 | 1.76 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.03 Other | | 0.2286 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54358 ave 54358 max 54358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54358 Ave neighs/atom = 468.603 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 : 1387372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387372 -20.668503 -20.668503 -45.474319 7.2745576 -5.3832384 -138.31428 -20.668503 0 1387400 -20.66955 -20.66955 4.6334162 5.889736 1.0136169 6.9968956 -20.66955 0 1387500 -20.669677 -20.669677 -0.29801699 -0.31454435 0.033455083 -0.6129617 -20.669677 0 1387600 -20.669679 -20.669679 0.35009502 0.38221589 1.1535526 -0.48548342 -20.669679 0 1387700 -20.669679 -20.669679 -0.11103618 0.096099086 -0.10751892 -0.3216887 -20.669679 0 1387800 -20.66968 -20.66968 0.016944256 -0.024258796 0.20741182 -0.13232026 -20.66968 0 1387900 -20.66968 -20.66968 0.0031644175 -0.0040221167 -0.0023951848 0.015910554 -20.66968 0 1388000 -20.66968 -20.66968 0.00011024565 0.0015587316 -0.00014968275 -0.0010783119 -20.66968 0 1388084 -20.66968 -20.66968 -4.8800099e-07 -4.0896267e-07 -2.8828656e-07 -7.6675373e-07 -20.66968 0 Loop time of 2.10602 on 1 procs for 712 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6685025266 -20.6696797687 -20.6696797687 Force two-norm initial, final = 0.183001 1.06453e-07 Force max component initial, final = 0.176465 2.13046e-08 Final line search alpha, max atom move = 0.5 1.06523e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.769 | 1.769 | 1.769 | 0.0 | 84.00 Neigh | 0.078377 | 0.078377 | 0.078377 | 0.0 | 3.72 Comm | 0.089633 | 0.089633 | 0.089633 | 0.0 | 4.26 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.04 Other | | 0.168 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54429 ave 54429 max 54429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54429 Ave neighs/atom = 469.216 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 : 1388084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388084 -20.681554 -20.681554 -47.971618 5.7745959 -4.4767115 -145.21274 -20.681554 0 1388100 -20.682695 -20.682695 29.385144 -6.2892954 44.565141 49.879588 -20.682695 0 1388200 -20.682885 -20.682885 0.63609285 0.70989689 -0.43849471 1.6368764 -20.682885 0 1388300 -20.682887 -20.682887 0.11623997 0.089393055 0.58008394 -0.32075709 -20.682887 0 1388400 -20.682888 -20.682888 0.075189436 -0.11589334 -0.067070784 0.40853243 -20.682888 0 1388500 -20.682888 -20.682888 -0.0091879028 0.0031397071 -0.064656538 0.033953123 -20.682888 0 1388600 -20.682888 -20.682888 0.0058006662 0.021792078 0.015336566 -0.019726646 -20.682888 0 1388700 -20.682888 -20.682888 -0.002520264 -0.0091852731 -0.00157273 0.003197211 -20.682888 0 1388800 -20.682888 -20.682888 0.00099074874 0.001677142 0.00064193762 0.0006531666 -20.682888 0 1388900 -20.682888 -20.682888 0.00042013853 0.00045702846 0.00019834128 0.00060504586 -20.682888 0 1389000 -20.682888 -20.682888 0.00011190017 5.2538079e-05 4.0847848e-05 0.00024231457 -20.682888 0 1389100 -20.682888 -20.682888 3.7390445e-05 -3.229161e-05 7.7892817e-05 6.6570128e-05 -20.682888 0 1389200 -20.682888 -20.682888 2.8353651e-05 2.9899798e-05 1.3917968e-05 4.1243186e-05 -20.682888 0 1389300 -20.682888 -20.682888 -1.5265931e-08 4.5572748e-08 -4.2514609e-08 -4.8855933e-08 -20.682888 0 1389315 -20.682888 -20.682888 2.8812578e-09 3.0955093e-09 -6.3229601e-11 5.6114936e-09 -20.682888 0 Loop time of 3.56264 on 1 procs for 1231 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6815544759 -20.6828876658 -20.6828876658 Force two-norm initial, final = 0.19209 1.3966e-11 Force max component initial, final = 0.185176 7.15618e-12 Final line search alpha, max atom move = 1 7.15618e-12 Iterations, force evaluations = 1231 2459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9768 | 2.9768 | 2.9768 | 0.0 | 83.56 Neigh | 0.090321 | 0.090321 | 0.090321 | 0.0 | 2.54 Comm | 0.12092 | 0.12092 | 0.12092 | 0.0 | 3.39 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.01 Modify | 0.0013027 | 0.0013027 | 0.0013027 | 0.0 | 0.04 Other | | 0.373 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 39 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 : 1389315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389315 -20.694996 -20.694996 -48.268046 2.6095352 -3.400897 -144.01278 -20.694996 0 1389400 -20.696312 -20.696312 -4.632822 -3.0649899 -8.76883 -2.0646461 -20.696312 0 1389500 -20.696332 -20.696332 0.20518468 0.18115221 0.22493388 0.20946796 -20.696332 0 1389600 -20.696333 -20.696333 -0.021954709 -0.048012089 0.046573127 -0.064425167 -20.696333 0 1389699 -20.696333 -20.696333 9.7917693e-05 -0.00052082469 0.00069086938 0.0001237084 -20.696333 0 Loop time of 1.1952 on 1 procs for 384 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6949955533 -20.6963325584 -20.6963325584 Force two-norm initial, final = 0.190479 1.5644e-06 Force max component initial, final = 0.183553 8.80174e-07 Final line search alpha, max atom move = 0.5 4.40087e-07 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90957 | 0.90957 | 0.90957 | 0.0 | 76.10 Neigh | 0.095126 | 0.095126 | 0.095126 | 0.0 | 7.96 Comm | 0.023416 | 0.023416 | 0.023416 | 0.0 | 1.96 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.04 Other | | 0.1666 | | | 13.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54457 ave 54457 max 54457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54457 Ave neighs/atom = 469.457 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 : 1389699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389699 -20.707596 -20.707596 -44.671823 -1.727649 -0.90260066 -131.38522 -20.707596 0 1389700 -20.707642 -20.707642 20.063881 29.567475 29.374468 1.2497001 -20.707642 0 1389800 -20.7087 -20.7087 1.2374793 0.18316816 0.20960904 3.3196606 -20.7087 0 1389900 -20.708709 -20.708709 0.027567314 0.10374357 -0.11417172 0.0931301 -20.708709 0 1390000 -20.708709 -20.708709 0.015905655 0.035477684 -0.027210268 0.03944955 -20.708709 0 1390100 -20.708709 -20.708709 -0.0017594215 -0.0013630176 -0.0015111304 -0.0024041165 -20.708709 0 1390135 -20.708709 -20.708709 0.0027803893 0.0015638907 0.00095057436 0.0058267029 -20.708709 0 Loop time of 1.38823 on 1 procs for 436 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.707595614 -20.7087093169 -20.7087093169 Force two-norm initial, final = 0.173756 7.85293e-06 Force max component initial, final = 0.167377 7.42346e-06 Final line search alpha, max atom move = 1 7.42346e-06 Iterations, force evaluations = 436 871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0877 | 1.0877 | 1.0877 | 0.0 | 78.35 Neigh | 0.088272 | 0.088272 | 0.088272 | 0.0 | 6.36 Comm | 0.038744 | 0.038744 | 0.038744 | 0.0 | 2.79 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.04 Other | | 0.1729 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54513 ave 54513 max 54513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54513 Ave neighs/atom = 469.94 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 : 1390135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390135 -20.717594 -20.717594 -35.068879 -6.7732299 2.9641067 -101.39751 -20.717594 0 1390200 -20.718248 -20.718248 0.7219397 0.12821951 1.3014187 0.73618091 -20.718248 0 1390300 -20.718258 -20.718258 0.6103498 0.74239232 0.43447839 0.6541787 -20.718258 0 1390400 -20.718258 -20.718258 -0.013109766 -0.014214732 -0.026956016 0.0018414506 -20.718258 0 1390500 -20.718258 -20.718258 0.016869964 -0.011434588 -0.052828417 0.1148729 -20.718258 0 1390600 -20.718258 -20.718258 0.0011882676 0.0076074057 -0.015345642 0.011303039 -20.718258 0 1390700 -20.718258 -20.718258 0.00036083125 -0.0016818266 -0.0019952225 0.0047595428 -20.718258 0 1390752 -20.718258 -20.718258 -2.2441551e-05 0.00020712449 0.00060913565 -0.00088358479 -20.718258 0 Loop time of 1.8315 on 1 procs for 617 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7175936631 -20.7182578517 -20.7182578517 Force two-norm initial, final = 0.134514 1.80061e-06 Force max component initial, final = 0.129118 1.12523e-06 Final line search alpha, max atom move = 1 1.12523e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5105 | 1.5105 | 1.5105 | 0.0 | 82.47 Neigh | 0.056583 | 0.056583 | 0.056583 | 0.0 | 3.09 Comm | 0.10484 | 0.10484 | 0.10484 | 0.0 | 5.72 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.04 Other | | 0.1588 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54550 ave 54550 max 54550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54550 Ave neighs/atom = 470.259 Neighbor list builds = 31 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 : 1390752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390752 -20.723077 -20.723077 -19.009287 -12.310438 8.8209262 -53.53835 -20.723077 0 1390800 -20.723256 -20.723256 0.81084586 0.42452293 4.9146923 -2.9066776 -20.723256 0 1390900 -20.723271 -20.723271 0.65185451 1.0555759 0.17810494 0.72188272 -20.723271 0 1391000 -20.723272 -20.723272 -0.07890333 -0.0034381297 -0.10759625 -0.12567561 -20.723272 0 1391100 -20.723272 -20.723272 -0.029888751 -0.038876523 0.018288521 -0.069078252 -20.723272 0 1391200 -20.723272 -20.723272 -0.0044778383 0.0054858345 -0.017389364 -0.0015299859 -20.723272 0 1391300 -20.723272 -20.723272 -0.0031045632 -0.0045844811 -0.0040702229 -0.0006589855 -20.723272 0 1391400 -20.723272 -20.723272 -5.4157215e-05 -3.0356288e-05 0.0003537102 -0.00048582556 -20.723272 0 1391500 -20.723272 -20.723272 3.4342473e-05 0.0001534556 -7.1310192e-05 2.0882013e-05 -20.723272 0 1391600 -20.723272 -20.723272 1.1942138e-07 1.6586622e-07 1.6583899e-07 2.6558925e-08 -20.723272 0 1391700 -20.723272 -20.723272 4.0308347e-08 3.5174325e-08 5.3632437e-08 3.2118279e-08 -20.723272 0 1391736 -20.723272 -20.723272 6.9295341e-10 3.5074403e-10 5.7503191e-10 1.1530843e-09 -20.723272 0 Loop time of 2.8648 on 1 procs for 984 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.723077025 -20.7232718893 -20.7232718893 Force two-norm initial, final = 0.0736531 2.73151e-12 Force max component initial, final = 0.0681532 1.46791e-12 Final line search alpha, max atom move = 1 1.46791e-12 Iterations, force evaluations = 984 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3607 | 2.3607 | 2.3607 | 0.0 | 82.40 Neigh | 0.032771 | 0.032771 | 0.032771 | 0.0 | 1.14 Comm | 0.082938 | 0.082938 | 0.082938 | 0.0 | 2.90 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.01 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.04 Other | | 0.387 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54570 ave 54570 max 54570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54570 Ave neighs/atom = 470.431 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391736 -20.722915 -20.722915 0.71084801 -17.033971 14.556566 4.609949 -20.722915 0 1391800 -20.722935 -20.722935 0.56025057 1.1656354 0.84652232 -0.33140602 -20.722935 0 1391900 -20.722935 -20.722935 -0.069175746 -0.053915174 -0.24506311 0.091451041 -20.722935 0 1392000 -20.722935 -20.722935 -0.1548237 -0.21030242 -0.28826161 0.034092929 -20.722935 0 1392100 -20.722935 -20.722935 0.0031487191 -0.034725031 0.0023087438 0.041862444 -20.722935 0 1392200 -20.722935 -20.722935 -0.0093378451 -0.020307377 -0.020544077 0.012837919 -20.722935 0 1392300 -20.722935 -20.722935 -0.0018385618 -0.0040755356 -9.5876979e-05 -0.0013442727 -20.722935 0 1392400 -20.722935 -20.722935 -1.3014618e-05 -1.452198e-05 1.6667561e-05 -4.1189436e-05 -20.722935 0 1392434 -20.722935 -20.722935 -2.3531084e-05 -4.6667398e-05 -7.2440071e-05 4.8514217e-05 -20.722935 0 Loop time of 2.02157 on 1 procs for 698 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7229153738 -20.7229353858 -20.7229353858 Force two-norm initial, final = 0.0298046 2.02114e-07 Force max component initial, final = 0.0216803 9.21918e-08 Final line search alpha, max atom move = 1 9.21918e-08 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7264 | 1.7264 | 1.7264 | 0.0 | 85.40 Neigh | 0.0022361 | 0.0022361 | 0.0022361 | 0.0 | 0.11 Comm | 0.09614 | 0.09614 | 0.09614 | 0.0 | 4.76 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.04 Other | | 0.1959 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54566 ave 54566 max 54566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54566 Ave neighs/atom = 470.397 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392434 -20.717595 -20.717595 19.732665 -20.485096 19.828613 59.854479 -20.717595 0 1392500 -20.717813 -20.717813 -0.43148629 1.2144416 -2.629284 0.12038348 -20.717813 0 1392600 -20.717816 -20.717816 0.088009964 0.2305862 -0.051826937 0.085270625 -20.717816 0 1392700 -20.717816 -20.717816 0.056060976 0.2781438 0.011797047 -0.12175792 -20.717816 0 1392800 -20.717816 -20.717816 -0.0006820873 -0.0010799179 -0.00054264359 -0.00042370037 -20.717816 0 1392900 -20.717816 -20.717816 0.00071057942 0.00053678278 0.00087976905 0.00071518643 -20.717816 0 1393000 -20.717816 -20.717816 9.9605906e-05 0.0002270845 0.00010684704 -3.5113823e-05 -20.717816 0 1393100 -20.717816 -20.717816 1.1627018e-06 -1.5004833e-06 3.8501095e-06 1.1384793e-06 -20.717816 0 1393139 -20.717816 -20.717816 1.5594658e-07 -7.1143186e-06 -7.1716013e-06 1.475376e-05 -20.717816 0 Loop time of 2.05678 on 1 procs for 705 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.717595419 -20.7178157703 -20.7178157703 Force two-norm initial, final = 0.0873328 2.28086e-08 Force max component initial, final = 0.0761814 1.87773e-08 Final line search alpha, max atom move = 1 1.87773e-08 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7501 | 1.7501 | 1.7501 | 0.0 | 85.09 Neigh | 0.033761 | 0.033761 | 0.033761 | 0.0 | 1.64 Comm | 0.064182 | 0.064182 | 0.064182 | 0.0 | 3.12 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.04 Other | | 0.2078 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54539 ave 54539 max 54539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54539 Ave neighs/atom = 470.164 Neighbor list builds = 17 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 : 1393139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393139 -20.708946 -20.708946 33.984243 -20.85968 22.542863 100.26955 -20.708946 0 1393200 -20.709483 -20.709483 7.6501897 11.592074 10.710198 0.64829678 -20.709483 0 1393300 -20.709501 -20.709501 -0.23963387 0.091864092 -0.81224788 0.0014821861 -20.709501 0 1393400 -20.709501 -20.709501 0.16018929 -0.11500881 0.27180332 0.32377335 -20.709501 0 1393500 -20.709501 -20.709501 -0.038433687 -0.062822219 -0.015209573 -0.03726927 -20.709501 0 1393600 -20.709501 -20.709501 -0.0022134225 -0.007257131 0.0079671112 -0.0073502476 -20.709501 0 1393700 -20.709501 -20.709501 0.0022322818 -0.00058965774 0.0015392053 0.005747298 -20.709501 0 1393800 -20.709501 -20.709501 -0.0010336003 0.00090103172 -0.0033264458 -0.00067538688 -20.709501 0 1393900 -20.709501 -20.709501 -0.00016739376 -0.00018093255 -0.00014504232 -0.00017620643 -20.709501 0 1393929 -20.709501 -20.709501 0.00030477823 0.0004795665 0.00079738054 -0.00036261234 -20.709501 0 Loop time of 2.29966 on 1 procs for 790 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7089455271 -20.7095014415 -20.7095014415 Force two-norm initial, final = 0.138408 1.27719e-06 Force max component initial, final = 0.127642 1.01523e-06 Final line search alpha, max atom move = 1 1.01523e-06 Iterations, force evaluations = 790 1577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9459 | 1.9459 | 1.9459 | 0.0 | 84.62 Neigh | 0.046057 | 0.046057 | 0.046057 | 0.0 | 2.00 Comm | 0.094866 | 0.094866 | 0.094866 | 0.0 | 4.13 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.04 Other | | 0.2118 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54481 ave 54481 max 54481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54481 Ave neighs/atom = 469.664 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 : 1393929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393929 -20.698947 -20.698947 41.092054 -20.644237 22.683761 121.23664 -20.698947 0 1394000 -20.699707 -20.699707 -1.3612489 1.086582 -1.7426161 -3.4277125 -20.699707 0 1394100 -20.699722 -20.699722 -0.064919571 -0.030990245 -0.22947057 0.065702105 -20.699722 0 1394200 -20.699723 -20.699723 -0.56372326 -0.25483932 -0.67065079 -0.76567967 -20.699723 0 1394300 -20.699723 -20.699723 0.12028157 0.25543964 0.12733916 -0.0219341 -20.699723 0 1394400 -20.699723 -20.699723 0.018228507 -0.049723553 0.038048773 0.066360299 -20.699723 0 1394500 -20.699723 -20.699723 0.0014592104 0.0050090915 0.00087594641 -0.0015074066 -20.699723 0 1394502 -20.699723 -20.699723 -0.0012844764 -0.0014741816 -0.00091156021 -0.0014676875 -20.699723 0 Loop time of 1.69633 on 1 procs for 573 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6989474762 -20.6997226486 -20.6997226486 Force two-norm initial, final = 0.165065 3.28627e-06 Force max component initial, final = 0.154375 1.87806e-06 Final line search alpha, max atom move = 1 1.87806e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3726 | 1.3726 | 1.3726 | 0.0 | 80.92 Neigh | 0.051076 | 0.051076 | 0.051076 | 0.0 | 3.01 Comm | 0.067989 | 0.067989 | 0.067989 | 0.0 | 4.01 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.04 Other | | 0.2039 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54466 ave 54466 max 54466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54466 Ave neighs/atom = 469.534 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 : 1394502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394502 -20.707333 -20.707333 -30.404209 -5.633837 1.8463949 -87.425185 -20.707333 0 1394600 -20.707808 -20.707808 -0.12554801 0.97967451 -0.37232792 -0.98399063 -20.707808 0 1394700 -20.70781 -20.70781 0.099010548 0.19155497 0.10620921 -0.00073253354 -20.70781 0 1394800 -20.70781 -20.70781 0.0019588384 -0.0057592184 -6.2667719e-05 0.011698401 -20.70781 0 1394824 -20.70781 -20.70781 0.0020185827 0.00025467678 -0.00018718784 0.0059882593 -20.70781 0 Loop time of 0.965922 on 1 procs for 322 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7073331869 -20.7078103449 -20.7078103449 Force two-norm initial, final = 0.115899 1.05443e-05 Force max component initial, final = 0.11136 7.628e-06 Final line search alpha, max atom move = 1 7.628e-06 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76373 | 0.76373 | 0.76373 | 0.0 | 79.07 Neigh | 0.069944 | 0.069944 | 0.069944 | 0.0 | 7.24 Comm | 0.033959 | 0.033959 | 0.033959 | 0.0 | 3.52 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.04 Other | | 0.0978 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54334 ave 54334 max 54334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54334 Ave neighs/atom = 468.397 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 : 1394824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394824 -20.697611 -20.697611 40.126557 -21.004245 24.204241 117.17968 -20.697611 0 1394900 -20.698325 -20.698325 -1.6375292 -2.0722095 -0.74383976 -2.0965383 -20.698325 0 1395000 -20.698336 -20.698336 0.10604394 0.29640501 0.32069957 -0.29897276 -20.698336 0 1395100 -20.698336 -20.698336 0.015669203 0.016786966 0.033832297 -0.0036116554 -20.698336 0 1395200 -20.698336 -20.698336 -0.025293869 -0.030693321 -0.05347208 0.008283792 -20.698336 0 1395300 -20.698336 -20.698336 3.3797334e-06 0.00021641065 -0.00011248217 -9.3789274e-05 -20.698336 0 1395400 -20.698336 -20.698336 0.0029074789 0.0012255191 0.0044776707 0.0030192468 -20.698336 0 1395500 -20.698336 -20.698336 8.4406368e-06 -0.0002213207 0.00031131972 -6.4677112e-05 -20.698336 0 1395600 -20.698336 -20.698336 1.1475833e-05 4.8553169e-06 1.9837172e-05 9.735011e-06 -20.698336 0 1395700 -20.698336 -20.698336 4.9422641e-07 1.1967736e-06 -4.3654665e-07 7.2245226e-07 -20.698336 0 1395800 -20.698336 -20.698336 -2.3759561e-07 -3.8992252e-06 3.407636e-06 -2.2119767e-07 -20.698336 0 1395900 -20.698336 -20.698336 7.3044685e-08 1.0057965e-07 -3.6253262e-08 1.5480767e-07 -20.698336 0 1396000 -20.698336 -20.698336 1.7316228e-08 2.0612198e-08 5.8080214e-09 2.5528464e-08 -20.698336 0 1396005 -20.698336 -20.698336 -8.6542816e-08 -9.9395548e-08 -1.3078835e-07 -2.9444545e-08 -20.698336 0 Loop time of 3.41273 on 1 procs for 1181 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6976105746 -20.6983358566 -20.6983358566 Force two-norm initial, final = 0.160287 2.14609e-10 Force max component initial, final = 0.149217 1.66589e-10 Final line search alpha, max atom move = 1 1.66589e-10 Iterations, force evaluations = 1181 2357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.75 | 2.75 | 2.75 | 0.0 | 80.58 Neigh | 0.061372 | 0.061372 | 0.061372 | 0.0 | 1.80 Comm | 0.13587 | 0.13587 | 0.13587 | 0.0 | 3.98 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.01 Modify | 0.0012734 | 0.0012734 | 0.0012734 | 0.0 | 0.04 Other | | 0.4639 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54241 ave 54241 max 54241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54241 Ave neighs/atom = 467.595 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 : 1396005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396005 -20.688746 -20.688746 37.833988 -18.548931 21.184775 110.86612 -20.688746 0 1396100 -20.689392 -20.689392 -0.43077938 -0.73665786 0.4939627 -1.049643 -20.689392 0 1396200 -20.689396 -20.689396 -0.29801903 -0.30818624 -0.072922714 -0.51294813 -20.689396 0 1396300 -20.689396 -20.689396 0.077083512 0.025637595 0.080889994 0.12472295 -20.689396 0 1396400 -20.689396 -20.689396 -0.0044448827 0.018736674 -0.014545447 -0.017525876 -20.689396 0 1396500 -20.689396 -20.689396 0.028602863 0.003062922 0.061765671 0.020979998 -20.689396 0 1396600 -20.689396 -20.689396 0.0014943785 0.00014263488 0.0019746779 0.0023658228 -20.689396 0 1396700 -20.689396 -20.689396 -5.5281208e-06 0.0003147792 -0.00073313949 0.00040177593 -20.689396 0 1396711 -20.689396 -20.689396 -1.3867079e-07 -4.4906621e-06 -1.9311477e-06 6.0057974e-06 -20.689396 0 Loop time of 2.07411 on 1 procs for 706 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6887463968 -20.6893962213 -20.6893962213 Force two-norm initial, final = 0.151005 1.19561e-07 Force max component initial, final = 0.141225 2.90237e-08 Final line search alpha, max atom move = 0.5 1.45119e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6899 | 1.6899 | 1.6899 | 0.0 | 81.48 Neigh | 0.093453 | 0.093453 | 0.093453 | 0.0 | 4.51 Comm | 0.081494 | 0.081494 | 0.081494 | 0.0 | 3.93 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.04 Other | | 0.2084 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54237 ave 54237 max 54237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54237 Ave neighs/atom = 467.56 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 : 1396711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396711 -20.681114 -20.681114 33.097241 -15.185756 17.536102 96.941378 -20.681114 0 1396800 -20.681609 -20.681609 -2.3953334 -5.2350059 4.3138869 -6.2648813 -20.681609 0 1396900 -20.681611 -20.681611 -0.11987997 -0.037471282 0.22679278 -0.54896142 -20.681611 0 1397000 -20.681611 -20.681611 -0.030934943 -0.12599037 0.012439729 0.02074581 -20.681611 0 1397066 -20.681611 -20.681611 -8.623487e-06 -0.00010773305 -4.9622946e-05 0.00013148553 -20.681611 0 Loop time of 1.0743 on 1 procs for 355 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6811136428 -20.6816109259 -20.6816109259 Force two-norm initial, final = 0.131609 1.67584e-06 Force max component initial, final = 0.123527 3.67865e-07 Final line search alpha, max atom move = 0.5 1.83933e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87136 | 0.87136 | 0.87136 | 0.0 | 81.11 Neigh | 0.028135 | 0.028135 | 0.028135 | 0.0 | 2.62 Comm | 0.040189 | 0.040189 | 0.040189 | 0.0 | 3.74 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.03 Other | | 0.1342 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54229 ave 54229 max 54229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54229 Ave neighs/atom = 467.491 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 : 1397066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397066 -20.674974 -20.674974 26.655061 -12.153745 13.523888 78.595041 -20.674974 0 1397100 -20.67528 -20.67528 -1.2348345 -1.2242043 -0.11982148 -2.3604777 -20.67528 0 1397200 -20.675303 -20.675303 -0.14266982 -0.19934096 -0.021273023 -0.20739546 -20.675303 0 1397300 -20.675304 -20.675304 0.046134428 0.18533098 -0.10995273 0.063025038 -20.675304 0 1397400 -20.675304 -20.675304 0.016590906 -0.023601643 0.045929118 0.027445243 -20.675304 0 1397500 -20.675304 -20.675304 -0.008196176 -0.012577963 -0.01335132 0.0013407551 -20.675304 0 1397600 -20.675304 -20.675304 -0.0039733763 -0.0052481676 -0.0077220146 0.0010500534 -20.675304 0 1397700 -20.675304 -20.675304 -0.00024092918 -0.00033161415 -0.00084573182 0.00045455844 -20.675304 0 1397772 -20.675304 -20.675304 -1.0618181e-07 -2.1357902e-05 2.0692468e-05 3.4688795e-07 -20.675304 0 Loop time of 2.04942 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6749739806 -20.6753036222 -20.6753036222 Force two-norm initial, final = 0.106519 1.29036e-07 Force max component initial, final = 0.100179 3.29872e-08 Final line search alpha, max atom move = 0.5 1.64936e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6416 | 1.6416 | 1.6416 | 0.0 | 80.10 Neigh | 0.018705 | 0.018705 | 0.018705 | 0.0 | 0.91 Comm | 0.081619 | 0.081619 | 0.081619 | 0.0 | 3.98 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.04 Other | | 0.3065 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54234 ave 54234 max 54234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54234 Ave neighs/atom = 467.534 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 : 1397772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397772 -20.670444 -20.670444 19.714159 -9.3403929 9.8875663 58.595303 -20.670444 0 1397800 -20.670614 -20.670614 -0.18150488 0.25167576 1.1909098 -1.9871002 -20.670614 0 1397900 -20.670627 -20.670627 -0.14239646 0.072367085 -0.29659097 -0.2029655 -20.670627 0 1398000 -20.670627 -20.670627 0.027105991 -0.068475237 0.13107907 0.018714137 -20.670627 0 1398100 -20.670628 -20.670628 0.0056655928 -0.015620776 0.049298982 -0.016681428 -20.670628 0 1398200 -20.670628 -20.670628 1.3362631e-07 -5.3557017e-05 0.00010352094 -4.9563045e-05 -20.670628 0 1398300 -20.670628 -20.670628 5.9075625e-05 0.00012752608 3.5213037e-08 4.966558e-05 -20.670628 0 1398357 -20.670628 -20.670628 -7.3130264e-06 -9.4033431e-06 -5.7337928e-06 -6.8019434e-06 -20.670628 0 Loop time of 1.70283 on 1 procs for 585 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.670443794 -20.6706275374 -20.6706275374 Force two-norm initial, final = 0.0793887 1.65358e-08 Force max component initial, final = 0.0747045 1.19911e-08 Final line search alpha, max atom move = 1 1.19911e-08 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3463 | 1.3463 | 1.3463 | 0.0 | 79.06 Neigh | 0.036912 | 0.036912 | 0.036912 | 0.0 | 2.17 Comm | 0.10555 | 0.10555 | 0.10555 | 0.0 | 6.20 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.04 Other | | 0.2133 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54246 ave 54246 max 54246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54246 Ave neighs/atom = 467.638 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 : 1398357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398357 -20.66758 -20.66758 12.444929 -5.7815509 5.9784638 37.137873 -20.66758 0 1398400 -20.667653 -20.667653 0.48260622 0.37285432 -0.56956376 1.6445281 -20.667653 0 1398500 -20.667656 -20.667656 0.00029670457 -0.082100204 0.087283769 -0.0042934509 -20.667656 0 1398600 -20.667656 -20.667656 0.03565253 0.056134816 0.016407797 0.034414977 -20.667656 0 1398700 -20.667656 -20.667656 0.00066208417 0.004510126 -0.0043076419 0.0017837684 -20.667656 0 1398800 -20.667656 -20.667656 -0.00061309656 -0.0033309903 -0.0027900375 0.0042817381 -20.667656 0 1398822 -20.667656 -20.667656 0.002099083 -0.0012705424 0.0049760796 0.0025917119 -20.667656 0 Loop time of 1.36107 on 1 procs for 465 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.667579627 -20.6676556491 -20.6676556491 Force two-norm initial, final = 0.050255 7.50653e-06 Force max component initial, final = 0.0473565 6.34595e-06 Final line search alpha, max atom move = 1 6.34595e-06 Iterations, force evaluations = 465 929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2227 | 1.2227 | 1.2227 | 0.0 | 89.84 Neigh | 0.0086462 | 0.0086462 | 0.0086462 | 0.0 | 0.64 Comm | 0.025168 | 0.025168 | 0.025168 | 0.0 | 1.85 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.04 Other | | 0.1039 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54230 ave 54230 max 54230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54230 Ave neighs/atom = 467.5 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 : 1398822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398822 -20.666395 -20.666395 4.7794672 -2.7368172 2.3689248 14.706294 -20.666395 0 1398900 -20.66641 -20.66641 -0.018767194 -0.019865139 0.0085252618 -0.044961704 -20.66641 0 1399000 -20.66641 -20.66641 0.048013358 0.099979874 0.10903611 -0.064975908 -20.66641 0 1399100 -20.66641 -20.66641 -0.0031210354 -0.0038463311 -0.0064277208 0.00091094564 -20.66641 0 1399200 -20.66641 -20.66641 0.00043973073 0.00075834457 0.00010069566 0.00046015196 -20.66641 0 1399300 -20.66641 -20.66641 -8.7654232e-05 0.00011807204 -0.00029657046 -8.4464275e-05 -20.66641 0 1399400 -20.66641 -20.66641 -2.5280267e-05 5.0948891e-05 -0.00013025773 3.4680366e-06 -20.66641 0 1399500 -20.66641 -20.66641 4.3504295e-06 8.8773485e-06 1.6088717e-07 4.0130528e-06 -20.66641 0 1399528 -20.66641 -20.66641 -1.1310788e-08 5.0151884e-07 4.0247505e-07 -9.3792625e-07 -20.66641 0 Loop time of 2.05067 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6663950294 -20.6664097822 -20.6664097822 Force two-norm initial, final = 0.0201582 2.23653e-09 Force max component initial, final = 0.018755 1.19614e-09 Final line search alpha, max atom move = 0.5 5.98069e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8141 | 1.8141 | 1.8141 | 0.0 | 88.46 Neigh | 0.0054812 | 0.0054812 | 0.0054812 | 0.0 | 0.27 Comm | 0.053658 | 0.053658 | 0.053658 | 0.0 | 2.62 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.04 Other | | 0.1765 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54222 ave 54222 max 54222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54222 Ave neighs/atom = 467.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399528 -20.666887 -20.666887 -1.5739067 1.0801196 -0.81538005 -4.9864596 -20.666887 0 1399600 -20.66689 -20.66689 -0.54100693 -0.55920427 -0.57124618 -0.49257034 -20.66689 0 1399700 -20.66689 -20.66689 -0.018065404 -0.069326597 0.025923912 -0.010793526 -20.66689 0 1399800 -20.66689 -20.66689 -0.0050858994 -0.0029797501 -0.02806208 0.015784132 -20.66689 0 1399900 -20.66689 -20.66689 0.0016293863 0.0015351972 0.0029989036 0.00035405809 -20.66689 0 1400000 -20.66689 -20.66689 -6.2470433e-05 -0.00023471401 6.1068665e-05 -1.3765949e-05 -20.66689 0 1400100 -20.66689 -20.66689 -2.1973388e-05 -0.00015500547 0.00017343268 -8.4347378e-05 -20.66689 0 1400150 -20.66689 -20.66689 -0.00011106489 -0.00014379158 -0.00013965003 -4.9753042e-05 -20.66689 0 Loop time of 1.75543 on 1 procs for 622 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.666886883 -20.6668903183 -20.6668903183 Force two-norm initial, final = 0.00714872 3.35024e-07 Force max component initial, final = 0.00635955 1.83383e-07 Final line search alpha, max atom move = 1 1.83383e-07 Iterations, force evaluations = 622 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5098 | 1.5098 | 1.5098 | 0.0 | 86.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03241 | 0.03241 | 0.03241 | 0.0 | 1.85 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.04 Other | | 0.2125 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54225 ave 54225 max 54225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54225 Ave neighs/atom = 467.457 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 : 1400150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400150 -20.669053 -20.669053 -8.7756775 4.2544344 -4.2149083 -26.366559 -20.669053 0 1400200 -20.669093 -20.669093 1.8274457 0.38872375 2.6588 2.4348133 -20.669093 0 1400300 -20.669094 -20.669094 0.052274494 -0.05625342 0.25788886 -0.044811964 -20.669094 0 1400400 -20.669094 -20.669094 -0.093601831 0.042689775 -0.24939584 -0.074099433 -20.669094 0 1400500 -20.669094 -20.669094 -0.0069807243 -0.03790288 0.0018520582 0.015108649 -20.669094 0 1400600 -20.669094 -20.669094 7.0524906e-05 8.5741192e-05 5.7357149e-05 6.8476377e-05 -20.669094 0 1400689 -20.669094 -20.669094 6.9449738e-08 -6.654078e-09 1.9719839e-07 1.7804904e-08 -20.669094 0 Loop time of 1.52854 on 1 procs for 539 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6690534137 -20.6690940279 -20.6690940279 Force two-norm initial, final = 0.0357014 1.41102e-09 Force max component initial, final = 0.0336264 2.87128e-10 Final line search alpha, max atom move = 0.5 1.43564e-10 Iterations, force evaluations = 539 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2837 | 1.2837 | 1.2837 | 0.0 | 83.98 Neigh | 0.020779 | 0.020779 | 0.020779 | 0.0 | 1.36 Comm | 0.0405 | 0.0405 | 0.0405 | 0.0 | 2.65 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.04 Other | | 0.1829 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54239 ave 54239 max 54239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54239 Ave neighs/atom = 467.578 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 : 1400689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400689 -20.67289 -20.67289 -15.178638 7.4899273 -7.3336373 -45.692205 -20.67289 0 1400700 -20.67299 -20.67299 2.1629674 4.1991817 2.0797727 0.20994774 -20.67299 0 1400800 -20.673011 -20.673011 -0.34470063 -1.439522 -1.2090417 1.6144618 -20.673011 0 1400900 -20.673012 -20.673012 -0.0085895459 0.0094415453 -0.028497668 -0.0067125152 -20.673012 0 1401000 -20.673012 -20.673012 -0.0075712206 -0.020097478 0.024126493 -0.026742677 -20.673012 0 1401052 -20.673012 -20.673012 2.543815e-06 0.00028263919 0.00020493149 -0.00047993923 -20.673012 0 Loop time of 1.04628 on 1 procs for 363 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6728899544 -20.6730122575 -20.6730122575 Force two-norm initial, final = 0.0618787 1.14632e-06 Force max component initial, final = 0.0582682 6.12041e-07 Final line search alpha, max atom move = 0.5 3.06021e-07 Iterations, force evaluations = 363 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79495 | 0.79495 | 0.79495 | 0.0 | 75.98 Neigh | 0.067518 | 0.067518 | 0.067518 | 0.0 | 6.45 Comm | 0.035378 | 0.035378 | 0.035378 | 0.0 | 3.38 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.03 Other | | 0.148 | | | 14.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54227 ave 54227 max 54227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54227 Ave neighs/atom = 467.474 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 : 1401052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401052 -20.678358 -20.678358 -21.293652 9.8137876 -10.261649 -63.433095 -20.678358 0 1401100 -20.678591 -20.678591 -1.1498249 -3.5176748 -0.19087768 0.2590776 -20.678591 0 1401200 -20.6786 -20.6786 0.0764748 0.067151315 0.063372393 0.098900693 -20.6786 0 1401300 -20.6786 -20.6786 0.03549714 0.040273538 0.012775431 0.053442452 -20.6786 0 1401400 -20.6786 -20.6786 0.046226534 0.026291353 0.082736038 0.029652211 -20.6786 0 1401500 -20.6786 -20.6786 -0.0098383886 0.023132817 -0.036361945 -0.016286039 -20.6786 0 1401600 -20.6786 -20.6786 -0.00050880809 -0.0061825175 0.0032857598 0.0013703334 -20.6786 0 1401700 -20.6786 -20.6786 -0.00041093414 -0.00053232893 -0.00076036271 5.9889213e-05 -20.6786 0 1401763 -20.6786 -20.6786 -3.8865359e-07 -1.8951957e-05 3.3362386e-05 -1.557639e-05 -20.6786 0 Loop time of 2.11778 on 1 procs for 711 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6783578189 -20.6786004417 -20.6786004417 Force two-norm initial, final = 0.0858463 1.76075e-07 Force max component initial, final = 0.0808798 4.25303e-08 Final line search alpha, max atom move = 0.5 2.12652e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8321 | 1.8321 | 1.8321 | 0.0 | 86.51 Neigh | 0.045201 | 0.045201 | 0.045201 | 0.0 | 2.13 Comm | 0.066715 | 0.066715 | 0.066715 | 0.0 | 3.15 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.04 Other | | 0.1729 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54246 ave 54246 max 54246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54246 Ave neighs/atom = 467.638 Neighbor list builds = 23 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 : 1401763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401763 -20.685362 -20.685362 -26.949187 12.600595 -13.446994 -80.001161 -20.685362 0 1401800 -20.685729 -20.685729 -1.3513339 -3.3172184 -1.0461294 0.30934595 -20.685729 0 1401900 -20.68575 -20.68575 0.10204069 -0.23243519 0.22002291 0.31853436 -20.68575 0 1402000 -20.685751 -20.685751 -0.0057699533 -0.11974097 0.026459435 0.075971676 -20.685751 0 1402100 -20.685751 -20.685751 0.0094167248 0.020200848 0.015318579 -0.0072692528 -20.685751 0 1402200 -20.685751 -20.685751 -0.00030899079 0.0008280465 0.00020632799 -0.0019613469 -20.685751 0 1402300 -20.685751 -20.685751 -3.6383484e-05 -0.000342262 0.00023870682 -5.5952642e-06 -20.685751 0 1402400 -20.685751 -20.685751 -1.1726928e-05 -5.1696734e-06 -2.5612474e-05 -4.398637e-06 -20.685751 0 1402500 -20.685751 -20.685751 7.1197763e-07 1.9424251e-06 1.0992736e-06 -9.0576583e-07 -20.685751 0 1402539 -20.685751 -20.685751 -5.1683486e-08 -1.1391927e-07 -1.8587105e-07 1.4473986e-07 -20.685751 0 Loop time of 2.31354 on 1 procs for 776 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6853623237 -20.685750777 -20.685750777 Force two-norm initial, final = 0.108376 3.7666e-10 Force max component initial, final = 0.101983 2.36888e-10 Final line search alpha, max atom move = 1 2.36888e-10 Iterations, force evaluations = 776 1549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.93 | 1.93 | 1.93 | 0.0 | 83.42 Neigh | 0.049714 | 0.049714 | 0.049714 | 0.0 | 2.15 Comm | 0.0898 | 0.0898 | 0.0898 | 0.0 | 3.88 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.013113 | 0.013113 | 0.013113 | 0.0 | 0.57 Other | | 0.2307 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54267 ave 54267 max 54267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54267 Ave neighs/atom = 467.819 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 : 1402539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402539 -20.693693 -20.693693 -32.371967 14.668149 -17.175692 -94.608357 -20.693693 0 1402600 -20.694213 -20.694213 -5.8800966 -7.893392 -5.0019255 -4.7449724 -20.694213 0 1402700 -20.694232 -20.694232 -0.6620987 -0.90920655 -1.1583342 0.081244604 -20.694232 0 1402800 -20.694233 -20.694233 -0.87452969 -0.98076387 -1.490567 -0.15225818 -20.694233 0 1402900 -20.694233 -20.694233 0.056622788 0.066943189 0.053010915 0.04991426 -20.694233 0 1403000 -20.694234 -20.694234 -0.0013188447 0.0010373604 -0.0041180732 -0.00087582131 -20.694234 0 1403100 -20.694234 -20.694234 -9.0808306e-06 -2.9381296e-05 -2.1753123e-05 2.3891927e-05 -20.694234 0 1403200 -20.694234 -20.694234 -1.7939009e-06 1.1969631e-06 3.9077805e-06 -1.0486446e-05 -20.694234 0 1403245 -20.694234 -20.694234 -7.6746044e-11 -7.5329183e-10 1.854221e-09 -1.3311673e-09 -20.694234 0 Loop time of 2.109 on 1 procs for 706 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6936933248 -20.69423356 -20.69423356 Force two-norm initial, final = 0.12827 1.96586e-10 Force max component initial, final = 0.120572 3.77466e-11 Final line search alpha, max atom move = 0.5 1.88733e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6594 | 1.6594 | 1.6594 | 0.0 | 78.68 Neigh | 0.030046 | 0.030046 | 0.030046 | 0.0 | 1.42 Comm | 0.093195 | 0.093195 | 0.093195 | 0.0 | 4.42 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.015916 | 0.015916 | 0.015916 | 0.0 | 0.75 Other | | 0.3102 | | | 14.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54265 ave 54265 max 54265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54265 Ave neighs/atom = 467.802 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 : 1403245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403245 -20.702943 -20.702943 -34.490028 17.634286 -19.7683 -101.33607 -20.702943 0 1403300 -20.703561 -20.703561 4.4103867 4.7069638 -0.78251752 9.3067139 -20.703561 0 1403400 -20.703584 -20.703584 -0.087900566 -0.26078573 0.25729838 -0.26021435 -20.703584 0 1403500 -20.703584 -20.703584 -0.0046944403 -0.0043805205 -0.0018495369 -0.0078532637 -20.703584 0 1403600 -20.703584 -20.703584 0.00034638846 0.00035835987 0.00034900005 0.00033180547 -20.703584 0 1403677 -20.703584 -20.703584 1.2908799e-06 9.8932377e-06 -1.2212816e-05 6.1922177e-06 -20.703584 0 Loop time of 1.26981 on 1 procs for 432 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7029425561 -20.7035837392 -20.7035837392 Force two-norm initial, final = 0.138195 4.17158e-08 Force max component initial, final = 0.129105 1.55554e-08 Final line search alpha, max atom move = 0.5 7.77771e-09 Iterations, force evaluations = 432 863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0328 | 1.0328 | 1.0328 | 0.0 | 81.34 Neigh | 0.036397 | 0.036397 | 0.036397 | 0.0 | 2.87 Comm | 0.071987 | 0.071987 | 0.071987 | 0.0 | 5.67 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.04 Other | | 0.128 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54301 ave 54301 max 54301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54301 Ave neighs/atom = 468.112 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 : 1403677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403677 -20.712339 -20.712339 -34.78254 19.441992 -22.023967 -101.76565 -20.712339 0 1403700 -20.712904 -20.712904 1.6104424 0.77073829 -0.51754785 4.5781368 -20.712904 0 1403800 -20.712982 -20.712982 -0.34041475 -0.63683211 -0.01639355 -0.36801859 -20.712982 0 1403900 -20.712983 -20.712983 -0.16826349 -0.23749965 -0.2104519 -0.056838934 -20.712983 0 1404000 -20.712983 -20.712983 -0.10670953 -0.17444091 -0.23283375 0.087146074 -20.712983 0 1404100 -20.712983 -20.712983 -0.001276042 -0.00060205089 -0.0021741321 -0.001051943 -20.712983 0 1404200 -20.712983 -20.712983 -2.7909969e-06 -3.2505622e-06 7.1031602e-06 -1.2225589e-05 -20.712983 0 1404300 -20.712983 -20.712983 2.8609395e-10 -7.7453734e-09 3.1460278e-09 5.4576275e-09 -20.712983 0 1404301 -20.712983 -20.712983 2.8609395e-10 -7.7453734e-09 3.1460278e-09 5.4576275e-09 -20.712983 0 Loop time of 1.86917 on 1 procs for 624 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7123385641 -20.7129834703 -20.7129834703 Force two-norm initial, final = 0.139619 2.48763e-11 Force max component initial, final = 0.129609 9.85982e-12 Final line search alpha, max atom move = 0.5 4.92991e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6223 | 1.6223 | 1.6223 | 0.0 | 86.79 Neigh | 0.033427 | 0.033427 | 0.033427 | 0.0 | 1.79 Comm | 0.056622 | 0.056622 | 0.056622 | 0.0 | 3.03 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.04 Other | | 0.1559 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54389 ave 54389 max 54389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54389 Ave neighs/atom = 468.871 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 : 1404301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404301 -20.72063 -20.72063 -29.652323 21.038195 -23.188806 -86.806359 -20.72063 0 1404400 -20.721102 -20.721102 1.0856802 5.1248401 -1.8065362 -0.061263311 -20.721102 0 1404500 -20.721113 -20.721113 0.4001056 -0.81319529 0.4274938 1.5860183 -20.721113 0 1404600 -20.721114 -20.721114 0.19687743 0.33505997 0.69840341 -0.44283108 -20.721114 0 1404700 -20.721114 -20.721114 0.023088753 0.013756682 0.062938537 -0.0074289597 -20.721114 0 1404800 -20.721114 -20.721114 0.0016286631 0.00078847176 0.0020779203 0.0020195971 -20.721114 0 1404900 -20.721114 -20.721114 0.0024557327 -0.0059520846 0.0074523185 0.0058669642 -20.721114 0 1405000 -20.721114 -20.721114 0.0012859159 0.00052697889 0.0024651068 0.00086566204 -20.721114 0 1405100 -20.721114 -20.721114 -0.00049429955 -0.00075436605 -0.0004872295 -0.00024130311 -20.721114 0 1405200 -20.721114 -20.721114 2.2060567e-05 2.624478e-06 3.2517857e-05 3.1039367e-05 -20.721114 0 1405300 -20.721114 -20.721114 5.8057924e-08 2.2260286e-07 1.4791107e-07 -1.9634016e-07 -20.721114 0 1405369 -20.721114 -20.721114 4.0486061e-09 -3.4771651e-09 5.6389696e-09 9.9840138e-09 -20.721114 0 Loop time of 3.10264 on 1 procs for 1068 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7206298763 -20.7211144753 -20.7211144753 Force two-norm initial, final = 0.121621 7.15865e-11 Force max component initial, final = 0.110521 1.59117e-11 Final line search alpha, max atom move = 0.5 7.95587e-12 Iterations, force evaluations = 1068 2135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7363 | 2.7363 | 2.7363 | 0.0 | 88.19 Neigh | 0.066193 | 0.066193 | 0.066193 | 0.0 | 2.13 Comm | 0.086145 | 0.086145 | 0.086145 | 0.0 | 2.78 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.04 Other | | 0.2126 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54389 ave 54389 max 54389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54389 Ave neighs/atom = 468.871 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 : 1405369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405369 -20.726049 -20.726049 -19.094045 21.683602 -22.457703 -56.508035 -20.726049 0 1405400 -20.726241 -20.726241 0.50744574 0.29972448 0.91775656 0.30485619 -20.726241 0 1405500 -20.726259 -20.726259 0.21767119 0.46915195 0.23127934 -0.04741771 -20.726259 0 1405600 -20.726259 -20.726259 -0.05259407 -0.028677389 0.0027671189 -0.13187194 -20.726259 0 1405700 -20.72626 -20.72626 -0.010529234 -0.024696514 -0.047514062 0.040622875 -20.72626 0 1405800 -20.72626 -20.72626 -0.066284985 -0.082456332 -0.038297583 -0.078101039 -20.72626 0 1405900 -20.72626 -20.72626 -0.00041557593 -0.00093044489 -0.00027571073 -4.0572176e-05 -20.72626 0 1405907 -20.72626 -20.72626 -0.00023546638 0.00021889687 -0.0019494116 0.0010241156 -20.72626 0 Loop time of 1.59866 on 1 procs for 538 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7260485975 -20.7262595217 -20.7262595217 Force two-norm initial, final = 0.0847586 2.84748e-06 Force max component initial, final = 0.0719263 2.48121e-06 Final line search alpha, max atom move = 1 2.48121e-06 Iterations, force evaluations = 538 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3005 | 1.3005 | 1.3005 | 0.0 | 81.35 Neigh | 0.050267 | 0.050267 | 0.050267 | 0.0 | 3.14 Comm | 0.050158 | 0.050158 | 0.050158 | 0.0 | 3.14 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.04 Other | | 0.197 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54397 ave 54397 max 54397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54397 Ave neighs/atom = 468.94 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 : 1405907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405907 -20.726738 -20.726738 -1.5967602 21.255211 -19.500282 -6.5452103 -20.726738 0 1406000 -20.726759 -20.726759 0.54270922 0.67928614 -0.019005608 0.96784714 -20.726759 0 1406100 -20.72676 -20.72676 0.63109966 0.83455874 0.19286468 0.86587556 -20.72676 0 1406200 -20.72676 -20.72676 -0.15514097 0.15741689 -0.43863384 -0.18420595 -20.72676 0 1406300 -20.72676 -20.72676 0.026199155 0.036614032 0.025913605 0.016069829 -20.72676 0 1406391 -20.72676 -20.72676 1.5018022e-06 1.3321992e-05 -2.5598094e-05 1.6781508e-05 -20.72676 0 Loop time of 1.38661 on 1 procs for 484 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7267381806 -20.7267601409 -20.7267601409 Force two-norm initial, final = 0.0381815 8.21951e-08 Force max component initial, final = 0.0270502 3.25805e-08 Final line search alpha, max atom move = 0.5 1.62903e-08 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1584 | 1.1584 | 1.1584 | 0.0 | 83.54 Neigh | 0.0035777 | 0.0035777 | 0.0035777 | 0.0 | 0.26 Comm | 0.06135 | 0.06135 | 0.06135 | 0.0 | 4.42 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.04 Other | | 0.1626 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54489 ave 54489 max 54489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54489 Ave neighs/atom = 469.733 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 : 1406391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406391 -20.721664 -20.721664 20.148395 18.893093 -13.910821 55.462911 -20.721664 0 1406400 -20.721808 -20.721808 -7.5000168 -5.591885 23.371322 -40.279487 -20.721808 0 1406500 -20.721858 -20.721858 -0.031757928 -0.00043502563 -0.61140339 0.51656463 -20.721858 0 1406600 -20.721859 -20.721859 0.10778212 0.050143569 -0.14295861 0.41616139 -20.721859 0 1406700 -20.721859 -20.721859 -0.0059311722 -0.019582602 0.067703686 -0.0659146 -20.721859 0 1406800 -20.721859 -20.721859 -0.00011546185 0.00055714655 0.0034072533 -0.0043107854 -20.721859 0 1406828 -20.721859 -20.721859 -4.3937589e-05 -5.3287414e-05 -6.8029013e-05 -1.0496338e-05 -20.721859 0 Loop time of 1.24791 on 1 procs for 437 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7216644957 -20.7218587935 -20.7218587935 Force two-norm initial, final = 0.0795327 2.15334e-07 Force max component initial, final = 0.0705833 8.6596e-08 Final line search alpha, max atom move = 0.5 4.3298e-08 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.071 | 1.071 | 1.071 | 0.0 | 85.82 Neigh | 0.015952 | 0.015952 | 0.015952 | 0.0 | 1.28 Comm | 0.038639 | 0.038639 | 0.038639 | 0.0 | 3.10 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.03 Other | | 0.1218 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54492 ave 54492 max 54492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54492 Ave neighs/atom = 469.759 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 : 1406828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406828 -20.711459 -20.711459 40.62152 13.979268 -8.1020666 115.98736 -20.711459 0 1406900 -20.712178 -20.712178 2.7696471 3.7800452 -0.16288937 4.6917853 -20.712178 0 1407000 -20.712195 -20.712195 -0.12180276 0.043916009 -0.26637019 -0.14295412 -20.712195 0 1407100 -20.712195 -20.712195 0.0082638848 0.0092389706 0.0091094496 0.0064432342 -20.712195 0 1407200 -20.712195 -20.712195 -0.00018866268 -9.4228762e-05 -0.00016072393 -0.00031103536 -20.712195 0 1407300 -20.712195 -20.712195 -0.0002787899 -0.0005049757 -0.00040322907 7.1835084e-05 -20.712195 0 1407400 -20.712195 -20.712195 1.4335993e-06 -4.2486532e-05 -2.2570371e-05 6.9357701e-05 -20.712195 0 1407500 -20.712195 -20.712195 6.7405493e-06 2.118704e-06 5.2981223e-06 1.2804821e-05 -20.712195 0 1407600 -20.712195 -20.712195 5.5152276e-08 4.0124732e-07 -4.9344442e-07 2.5765393e-07 -20.712195 0 1407700 -20.712195 -20.712195 -4.1495099e-08 2.0933386e-08 -1.4446837e-07 -9.503172e-10 -20.712195 0 1407800 -20.712195 -20.712195 -4.540539e-09 -2.0523677e-09 -6.3376909e-09 -5.2315584e-09 -20.712195 0 1407862 -20.712195 -20.712195 4.441846e-10 9.6419497e-10 1.9269822e-09 -1.5586234e-09 -20.712195 0 Loop time of 3.07898 on 1 procs for 1034 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.711459152 -20.7121949297 -20.7121949297 Force two-norm initial, final = 0.154952 3.43312e-12 Force max component initial, final = 0.147632 2.45357e-12 Final line search alpha, max atom move = 1 2.45357e-12 Iterations, force evaluations = 1034 2065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5243 | 2.5243 | 2.5243 | 0.0 | 81.98 Neigh | 0.094616 | 0.094616 | 0.094616 | 0.0 | 3.07 Comm | 0.12031 | 0.12031 | 0.12031 | 0.0 | 3.91 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.04 Other | | 0.3384 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54477 ave 54477 max 54477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54477 Ave neighs/atom = 469.629 Neighbor list builds = 33 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407862 -20.698115 -20.698115 54.549846 7.0201953 -2.5067951 159.13614 -20.698115 0 1407900 -20.699374 -20.699374 -13.647503 -0.95086803 -19.271236 -20.720406 -20.699374 0 1408000 -20.699432 -20.699432 0.10072076 0.054122041 -0.14809208 0.39613233 -20.699432 0 1408100 -20.699432 -20.699432 0.12891327 0.28275335 0.006014556 0.097971905 -20.699432 0 1408200 -20.699433 -20.699433 0.035563432 0.14815126 0.076715752 -0.11817672 -20.699433 0 1408300 -20.699433 -20.699433 -0.0031547278 -0.0028477361 -0.0031850569 -0.0034313904 -20.699433 0 1408400 -20.699433 -20.699433 -2.6728145e-05 -2.3799736e-05 -3.5798798e-05 -2.0585899e-05 -20.699433 0 1408500 -20.699433 -20.699433 -5.3680254e-05 1.1051605e-05 -8.7856106e-05 -8.4236259e-05 -20.699433 0 1408600 -20.699433 -20.699433 1.2610566e-06 1.3092963e-06 1.3219088e-06 1.1519649e-06 -20.699433 0 1408700 -20.699433 -20.699433 5.6316956e-10 7.9656641e-08 7.526005e-08 -1.5322718e-07 -20.699433 0 1408710 -20.699433 -20.699433 -9.3596806e-09 -2.0275304e-09 -3.8893396e-09 -2.2162172e-08 -20.699433 0 Loop time of 2.57245 on 1 procs for 848 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6981148029 -20.6994325874 -20.6994325874 Force two-norm initial, final = 0.210865 3.77558e-11 Force max component initial, final = 0.202618 2.82153e-11 Final line search alpha, max atom move = 1 2.82153e-11 Iterations, force evaluations = 848 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1526 | 2.1526 | 2.1526 | 0.0 | 83.68 Neigh | 0.050985 | 0.050985 | 0.050985 | 0.0 | 1.98 Comm | 0.06795 | 0.06795 | 0.06795 | 0.0 | 2.64 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.04 Other | | 0.2997 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54473 ave 54473 max 54473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54473 Ave neighs/atom = 469.595 Neighbor list builds = 33 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408710 -20.683732 -20.683732 62.007966 1.3143047 1.507208 183.20239 -20.683732 0 1408800 -20.685376 -20.685376 -1.2780993 -1.8673636 0.43657786 -2.4035122 -20.685376 0 1408900 -20.685394 -20.685394 -0.40362449 -0.59130728 -0.31183441 -0.30773178 -20.685394 0 1409000 -20.685394 -20.685394 -0.0012929965 0.015119491 0.011825739 -0.030824219 -20.685394 0 1409100 -20.685394 -20.685394 0.025779159 0.020848249 -0.007180275 0.063669502 -20.685394 0 1409200 -20.685394 -20.685394 0.056488148 0.11369876 0.063298401 -0.0075327181 -20.685394 0 1409300 -20.685394 -20.685394 -0.029056678 -0.024002766 -0.019759383 -0.043407886 -20.685394 0 1409400 -20.685394 -20.685394 0.00048076111 -0.0068171402 -0.002633112 0.010892536 -20.685394 0 1409500 -20.685394 -20.685394 0.00027243486 0.00042073956 0.00064747468 -0.00025090964 -20.685394 0 1409600 -20.685394 -20.685394 3.5370209e-06 -3.0061065e-05 1.0389074e-05 3.0283054e-05 -20.685394 0 1409700 -20.685394 -20.685394 -4.0634473e-06 -3.3263674e-06 -4.5378531e-06 -4.3261214e-06 -20.685394 0 1409800 -20.685394 -20.685394 3.6813465e-08 4.4833191e-08 -8.0472299e-09 7.3654432e-08 -20.685394 0 1409900 -20.685394 -20.685394 5.6038643e-09 3.6316847e-09 1.1888478e-08 1.2914302e-09 -20.685394 0 1409908 -20.685394 -20.685394 -6.183783e-10 -1.1185515e-08 -7.2730736e-10 1.0057687e-08 -20.685394 0 Loop time of 3.63018 on 1 procs for 1198 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6837318652 -20.685394139 -20.685394139 Force two-norm initial, final = 0.24226 1.93078e-11 Force max component initial, final = 0.233362 1.4257e-11 Final line search alpha, max atom move = 1 1.4257e-11 Iterations, force evaluations = 1198 2393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0336 | 3.0336 | 3.0336 | 0.0 | 83.57 Neigh | 0.13614 | 0.13614 | 0.13614 | 0.0 | 3.75 Comm | 0.14575 | 0.14575 | 0.14575 | 0.0 | 4.01 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.0013525 | 0.0013525 | 0.0013525 | 0.0 | 0.04 Other | | 0.313 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54459 ave 54459 max 54459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54459 Ave neighs/atom = 469.474 Neighbor list builds = 57 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409908 -20.669786 -20.669786 61.773199 -4.3882168 3.7006673 186.00715 -20.669786 0 1410000 -20.671464 -20.671464 -0.48390208 -0.011462041 0.42063393 -1.8608781 -20.671464 0 1410100 -20.671473 -20.671473 0.17071153 0.30120041 0.21106013 -0.00012594797 -20.671473 0 1410200 -20.671474 -20.671474 -0.02306285 -0.027783548 0.17487419 -0.21627919 -20.671474 0 1410300 -20.671474 -20.671474 0.00052944742 0.0061978066 -0.0018519219 -0.0027575425 -20.671474 0 1410361 -20.671474 -20.671474 -0.0044264994 -0.0081882365 -0.00018225369 -0.004909008 -20.671474 0 Loop time of 1.42506 on 1 procs for 453 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6697859157 -20.6714736296 -20.6714736296 Force two-norm initial, final = 0.24602 1.23688e-05 Force max component initial, final = 0.237056 1.04422e-05 Final line search alpha, max atom move = 1 1.04422e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1192 | 1.1192 | 1.1192 | 0.0 | 78.54 Neigh | 0.087709 | 0.087709 | 0.087709 | 0.0 | 6.15 Comm | 0.039311 | 0.039311 | 0.039311 | 0.0 | 2.76 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.04 Other | | 0.1781 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54469 ave 54469 max 54469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54469 Ave neighs/atom = 469.56 Neighbor list builds = 37 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410361 -20.657035 -20.657035 58.281474 -7.2145961 4.5706557 177.48836 -20.657035 0 1410400 -20.65848 -20.65848 -18.342373 -13.463882 -39.016099 -2.5471385 -20.65848 0 1410500 -20.658543 -20.658543 0.25395928 0.059760745 0.36769771 0.3344194 -20.658543 0 1410600 -20.658546 -20.658546 -0.21680528 -0.43177779 -0.0027491379 -0.21588891 -20.658546 0 1410700 -20.658546 -20.658546 -0.030872292 -0.0098655839 -0.18957117 0.10681987 -20.658546 0 1410800 -20.658546 -20.658546 0.00028982888 -0.00044977486 0.0023207777 -0.0010015162 -20.658546 0 1410900 -20.658546 -20.658546 5.038433e-05 -0.00031409963 0.0001854232 0.00027982942 -20.658546 0 1410966 -20.658546 -20.658546 9.4986725e-05 8.4934266e-05 0.00012396061 7.6065294e-05 -20.658546 0 Loop time of 1.81459 on 1 procs for 605 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6570349433 -20.6585459995 -20.6585459995 Force two-norm initial, final = 0.234722 2.15367e-07 Force max component initial, final = 0.226318 1.58137e-07 Final line search alpha, max atom move = 1 1.58137e-07 Iterations, force evaluations = 605 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4811 | 1.4811 | 1.4811 | 0.0 | 81.62 Neigh | 0.056766 | 0.056766 | 0.056766 | 0.0 | 3.13 Comm | 0.08357 | 0.08357 | 0.08357 | 0.0 | 4.61 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.04 Other | | 0.1923 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54368 ave 54368 max 54368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54368 Ave neighs/atom = 468.69 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 : 1410966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410966 -20.645842 -20.645842 51.713873 -9.175233 4.7965892 159.52026 -20.645842 0 1411000 -20.646976 -20.646976 -0.74280808 -5.2614002 -2.2489952 5.2819711 -20.646976 0 1411100 -20.647067 -20.647067 -0.096898404 0.2781313 -0.31759929 -0.25122723 -20.647067 0 1411200 -20.647068 -20.647068 0.38374435 0.36606764 0.54118208 0.24398331 -20.647068 0 1411300 -20.647069 -20.647069 -0.08679293 -0.059069302 -0.35284982 0.15154034 -20.647069 0 1411400 -20.647069 -20.647069 -0.072788312 -0.013857178 -0.046728904 -0.15777885 -20.647069 0 1411500 -20.647069 -20.647069 -0.014568148 0.0077415713 0.016503369 -0.067949382 -20.647069 0 1411600 -20.647069 -20.647069 0.024570894 0.04973847 0.059857974 -0.035883763 -20.647069 0 1411700 -20.647069 -20.647069 -0.003452856 0.0043303161 -0.016338554 0.0016496698 -20.647069 0 1411800 -20.647069 -20.647069 -7.4491056e-06 -6.1266523e-06 -1.4015076e-05 -2.205589e-06 -20.647069 0 1411900 -20.647069 -20.647069 -2.954651e-06 -3.5259782e-06 -1.6078039e-06 -3.7301709e-06 -20.647069 0 1412000 -20.647069 -20.647069 -1.543246e-08 -5.1810482e-10 -2.116151e-08 -2.4617764e-08 -20.647069 0 1412021 -20.647069 -20.647069 6.989194e-10 -8.1154473e-09 2.028855e-08 -1.0076344e-08 -20.647069 0 Loop time of 3.0592 on 1 procs for 1055 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6458418931 -20.6470687844 -20.6470687844 Force two-norm initial, final = 0.211123 3.14777e-11 Force max component initial, final = 0.203512 2.58947e-11 Final line search alpha, max atom move = 1 2.58947e-11 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5615 | 2.5615 | 2.5615 | 0.0 | 83.73 Neigh | 0.082686 | 0.082686 | 0.082686 | 0.0 | 2.70 Comm | 0.12836 | 0.12836 | 0.12836 | 0.0 | 4.20 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 0.04 Other | | 0.2852 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54318 ave 54318 max 54318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54318 Ave neighs/atom = 468.259 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 : 1412021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412021 -20.636317 -20.636317 44.154739 -9.8580203 4.1318729 138.19037 -20.636317 0 1412100 -20.637232 -20.637232 0.093192082 -0.5971263 0.93594978 -0.059247231 -20.637232 0 1412200 -20.637239 -20.637239 -0.234833 -0.58928805 0.44657923 -0.56179019 -20.637239 0 1412300 -20.63724 -20.63724 -0.37946236 -0.65612084 -0.07621805 -0.40604818 -20.63724 0 1412400 -20.637241 -20.637241 0.0071898332 0.057730822 -0.0093738352 -0.026787488 -20.637241 0 1412500 -20.637241 -20.637241 0.0039118403 0.010799671 -0.012891058 0.013826908 -20.637241 0 1412600 -20.637241 -20.637241 -0.015999668 -0.026538945 -0.013440848 -0.0080192118 -20.637241 0 1412700 -20.637241 -20.637241 0.00016073905 -0.0033944199 0.0030329028 0.00084373426 -20.637241 0 1412800 -20.637241 -20.637241 0.0006689177 0.001132157 0.00043685378 0.00043774236 -20.637241 0 1412900 -20.637241 -20.637241 1.1598044e-05 2.5001627e-05 9.9303707e-06 -1.3786703e-07 -20.637241 0 1413000 -20.637241 -20.637241 7.1298968e-08 1.4120237e-06 -2.7757638e-07 -9.205504e-07 -20.637241 0 1413100 -20.637241 -20.637241 2.5024866e-08 -4.167764e-07 6.3535793e-07 -1.4350693e-07 -20.637241 0 1413200 -20.637241 -20.637241 -4.645523e-09 1.349798e-08 -3.3095372e-08 5.6608229e-09 -20.637241 0 1413264 -20.637241 -20.637241 3.6262725e-10 3.4119981e-10 -2.6280951e-10 1.0094914e-09 -20.637241 0 Loop time of 3.62769 on 1 procs for 1243 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6363167189 -20.6372405783 -20.6372405783 Force two-norm initial, final = 0.182996 1.43531e-12 Force max component initial, final = 0.176385 1.28849e-12 Final line search alpha, max atom move = 1 1.28849e-12 Iterations, force evaluations = 1243 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0694 | 3.0694 | 3.0694 | 0.0 | 84.61 Neigh | 0.053234 | 0.053234 | 0.053234 | 0.0 | 1.47 Comm | 0.15442 | 0.15442 | 0.15442 | 0.0 | 4.26 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.01 Modify | 0.013625 | 0.013625 | 0.013625 | 0.0 | 0.38 Other | | 0.3367 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54262 ave 54262 max 54262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54262 Ave neighs/atom = 467.776 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 : 1413264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413264 -20.628446 -20.628446 36.459192 -9.4612081 3.5297252 115.30906 -20.628446 0 1413300 -20.629053 -20.629053 1.1047425 3.4993118 2.1262709 -2.3113551 -20.629053 0 1413400 -20.629095 -20.629095 -0.0045847492 0.079785614 -0.46243516 0.3688953 -20.629095 0 1413500 -20.629095 -20.629095 0.03963514 0.006544733 0.046124551 0.066236135 -20.629095 0 1413600 -20.629095 -20.629095 -0.0025076893 -0.0026827713 0.00067858161 -0.0055188781 -20.629095 0 1413619 -20.629095 -20.629095 1.9708189e-05 4.2571326e-05 -1.3572045e-05 3.0125287e-05 -20.629095 0 Loop time of 1.08018 on 1 procs for 355 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6284455408 -20.629095343 -20.629095343 Force two-norm initial, final = 0.152789 2.42096e-06 Force max component initial, final = 0.147241 5.34638e-07 Final line search alpha, max atom move = 0.5 2.67319e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9134 | 0.9134 | 0.9134 | 0.0 | 84.56 Neigh | 0.048387 | 0.048387 | 0.048387 | 0.0 | 4.48 Comm | 0.020495 | 0.020495 | 0.020495 | 0.0 | 1.90 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.03 Other | | 0.09742 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54242 ave 54242 max 54242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54242 Ave neighs/atom = 467.603 Neighbor list builds = 31 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413619 -20.62218 -20.62218 28.848481 -8.5376283 3.0881812 91.994889 -20.62218 0 1413700 -20.622595 -20.622595 0.32813072 -5.5563968 11.562679 -5.0218901 -20.622595 0 1413800 -20.6226 -20.6226 -0.16653036 -0.17145335 0.24903877 -0.57717651 -20.6226 0 1413900 -20.6226 -20.6226 0.012764598 -0.0067230185 0.026822308 0.018194506 -20.6226 0 1414000 -20.6226 -20.6226 0.008485272 0.017880169 0.021554608 -0.013978962 -20.6226 0 1414100 -20.6226 -20.6226 -2.4554504e-05 -3.7230486e-06 -4.466578e-06 -6.5473885e-05 -20.6226 0 1414200 -20.6226 -20.6226 1.1671214e-05 3.302666e-06 1.3192629e-05 1.8518348e-05 -20.6226 0 1414237 -20.6226 -20.6226 -8.4252188e-06 -8.2858594e-06 -8.9076815e-06 -8.0821156e-06 -20.6226 0 Loop time of 1.82279 on 1 procs for 618 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6221797958 -20.6226000951 -20.6226000951 Force two-norm initial, final = 0.122011 1.97651e-08 Force max component initial, final = 0.117513 1.13815e-08 Final line search alpha, max atom move = 1 1.13815e-08 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5255 | 1.5255 | 1.5255 | 0.0 | 83.69 Neigh | 0.035958 | 0.035958 | 0.035958 | 0.0 | 1.97 Comm | 0.059714 | 0.059714 | 0.059714 | 0.0 | 3.28 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.04 Other | | 0.2007 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54234 ave 54234 max 54234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54234 Ave neighs/atom = 467.534 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414237 -20.617472 -20.617472 21.786226 -6.4124392 2.420455 69.350662 -20.617472 0 1414300 -20.617708 -20.617708 -1.2412386 0.96764267 -1.2084524 -3.4829061 -20.617708 0 1414400 -20.617713 -20.617713 -1.3475789 -1.6626622 -0.74491304 -1.6351616 -20.617713 0 1414500 -20.617714 -20.617714 -0.10463508 -0.13444045 -0.4554704 0.2760056 -20.617714 0 1414600 -20.617714 -20.617714 -0.0054524591 0.053598192 0.01190604 -0.081861609 -20.617714 0 1414700 -20.617714 -20.617714 -0.0022031161 -0.0024520058 -0.0032961033 -0.00086123919 -20.617714 0 1414800 -20.617714 -20.617714 -0.00017007591 0.0011668502 8.5769987e-06 -0.0016856549 -20.617714 0 1414900 -20.617714 -20.617714 8.1549248e-05 0.00014199859 6.1626485e-05 4.1022668e-05 -20.617714 0 1414937 -20.617714 -20.617714 -4.4423756e-06 -4.5282915e-06 -1.3360636e-05 4.5618007e-06 -20.617714 0 Loop time of 2.05148 on 1 procs for 700 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6174715273 -20.61771388 -20.61771388 Force two-norm initial, final = 0.0919688 2.84839e-08 Force max component initial, final = 0.0886136 1.70752e-08 Final line search alpha, max atom move = 1 1.70752e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7163 | 1.7163 | 1.7163 | 0.0 | 83.66 Neigh | 0.039882 | 0.039882 | 0.039882 | 0.0 | 1.94 Comm | 0.082385 | 0.082385 | 0.082385 | 0.0 | 4.02 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.04 Other | | 0.2119 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54217 ave 54217 max 54217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54217 Ave neighs/atom = 467.388 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 : 1414937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414937 -20.614265 -20.614265 14.421922 -5.2726206 1.4431844 47.095202 -20.614265 0 1415000 -20.614378 -20.614378 -0.66753184 -0.57982764 1.3849409 -2.8077088 -20.614378 0 1415100 -20.614379 -20.614379 0.23877868 0.24301868 0.31525622 0.15806113 -20.614379 0 1415200 -20.614379 -20.614379 0.0043286853 -0.0052432083 -0.0039801966 0.022209461 -20.614379 0 1415300 -20.614379 -20.614379 -0.0081761044 0.016725104 -0.0011751214 -0.040078296 -20.614379 0 1415400 -20.614379 -20.614379 0.00065505577 0.00081867487 0.00073706795 0.00040942448 -20.614379 0 1415500 -20.614379 -20.614379 3.4084476e-05 0.00033590479 5.0625422e-05 -0.00028427679 -20.614379 0 1415600 -20.614379 -20.614379 -8.0679035e-06 -1.807156e-05 1.2245987e-05 -1.8378137e-05 -20.614379 0 1415643 -20.614379 -20.614379 -2.0678449e-07 1.6339948e-06 -2.5323878e-06 2.7803959e-07 -20.614379 0 Loop time of 2.06714 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6142651606 -20.6143793774 -20.6143793774 Force two-norm initial, final = 0.0625676 3.86974e-08 Force max component initial, final = 0.0601901 9.14641e-09 Final line search alpha, max atom move = 0.5 4.5732e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7339 | 1.7339 | 1.7339 | 0.0 | 83.88 Neigh | 0.011818 | 0.011818 | 0.011818 | 0.0 | 0.57 Comm | 0.095511 | 0.095511 | 0.095511 | 0.0 | 4.62 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.04 Other | | 0.225 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54213 ave 54213 max 54213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54213 Ave neighs/atom = 467.353 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 : 1415643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415643 -20.612528 -20.612528 8.2366268 -2.218042 1.1468087 25.781114 -20.612528 0 1415700 -20.612561 -20.612561 -0.32692425 -1.9190808 0.54079949 0.39750854 -20.612561 0 1415800 -20.612563 -20.612563 0.56962222 1.2732191 0.09548311 0.34016451 -20.612563 0 1415900 -20.612564 -20.612564 -0.018228285 -0.055255594 0.2995833 -0.29901256 -20.612564 0 1416000 -20.612564 -20.612564 -0.0021013178 0.023384271 -0.097892515 0.068204291 -20.612564 0 1416100 -20.612564 -20.612564 -0.010777028 -0.0045119131 -0.017876308 -0.0099428639 -20.612564 0 1416200 -20.612564 -20.612564 0.00020345919 0.0012315394 -0.00047021803 -0.00015094382 -20.612564 0 1416300 -20.612564 -20.612564 0.00048022333 0.00079207577 0.00018237893 0.00046621529 -20.612564 0 1416400 -20.612564 -20.612564 1.1493035e-05 3.7405905e-06 7.0240231e-06 2.3714491e-05 -20.612564 0 1416500 -20.612564 -20.612564 2.4330513e-08 -1.3112213e-09 2.8249023e-09 7.1477857e-08 -20.612564 0 1416531 -20.612564 -20.612564 -4.1855367e-09 -9.1574717e-09 -5.1533316e-09 1.7541932e-09 -20.612564 0 Loop time of 2.51057 on 1 procs for 888 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6125282045 -20.612563881 -20.612563881 Force two-norm initial, final = 0.0342074 1.6973e-11 Force max component initial, final = 0.0329547 1.17066e-11 Final line search alpha, max atom move = 1 1.17066e-11 Iterations, force evaluations = 888 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0699 | 2.0699 | 2.0699 | 0.0 | 82.45 Neigh | 0.0063164 | 0.0063164 | 0.0063164 | 0.0 | 0.25 Comm | 0.12978 | 0.12978 | 0.12978 | 0.0 | 5.17 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.04 Other | | 0.3035 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54230 ave 54230 max 54230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54230 Ave neighs/atom = 467.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416531 -20.612236 -20.612236 2.0903842 0.47093761 0.60072295 5.1994921 -20.612236 0 1416600 -20.612239 -20.612239 -0.20530529 -0.14373689 -0.31140647 -0.1607725 -20.612239 0 1416700 -20.612239 -20.612239 -0.018687445 -0.069561377 0.0069516749 0.0065473677 -20.612239 0 1416800 -20.612239 -20.612239 -0.0075971541 -0.007593192 -0.003994602 -0.011203668 -20.612239 0 1416900 -20.612239 -20.612239 0.017647143 0.020031435 0.016111883 0.01679811 -20.612239 0 1416941 -20.612239 -20.612239 -0.0011776234 -0.0017753893 0.00032928219 -0.0020867631 -20.612239 0 Loop time of 1.16624 on 1 procs for 410 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6122359618 -20.6122390829 -20.6122390829 Force two-norm initial, final = 0.00715644 3.57424e-06 Force max component initial, final = 0.00664683 2.66765e-06 Final line search alpha, max atom move = 1 2.66765e-06 Iterations, force evaluations = 410 819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97171 | 0.97171 | 0.97171 | 0.0 | 83.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034255 | 0.034255 | 0.034255 | 0.0 | 2.94 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.04 Other | | 0.1597 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54216 ave 54216 max 54216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54216 Ave neighs/atom = 467.379 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 : 1416941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416941 -20.613386 -20.613386 -4.9930678 1.398594 -0.44897805 -15.928819 -20.613386 0 1417000 -20.6134 -20.6134 0.047832721 -0.2528901 0.43143483 -0.035046562 -20.6134 0 1417100 -20.613401 -20.613401 0.087757363 0.49906334 -0.13756831 -0.098222939 -20.613401 0 1417200 -20.613401 -20.613401 0.025811041 0.070560298 0.030536047 -0.023663221 -20.613401 0 1417300 -20.613401 -20.613401 0.015733362 0.0021364466 0.029193421 0.015870218 -20.613401 0 1417400 -20.613401 -20.613401 0.00012626348 8.6025344e-05 -3.2233565e-05 0.00032499866 -20.613401 0 1417500 -20.613401 -20.613401 2.9046816e-05 3.5429093e-05 7.7542021e-05 -2.5830666e-05 -20.613401 0 1417517 -20.613401 -20.613401 -1.5154359e-05 -4.6774119e-05 4.2244355e-06 -2.9133948e-06 -20.613401 0 Loop time of 1.69907 on 1 procs for 576 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6133859965 -20.6134010044 -20.6134010044 Force two-norm initial, final = 0.0211646 6.04132e-08 Force max component initial, final = 0.0203632 5.9792e-08 Final line search alpha, max atom move = 1 5.9792e-08 Iterations, force evaluations = 576 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4221 | 1.4221 | 1.4221 | 0.0 | 83.70 Neigh | 0.003644 | 0.003644 | 0.003644 | 0.0 | 0.21 Comm | 0.06099 | 0.06099 | 0.06099 | 0.0 | 3.59 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.04 Other | | 0.2116 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54217 ave 54217 max 54217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54217 Ave neighs/atom = 467.388 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 : 1417517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417517 -20.615991 -20.615991 -10.954861 3.7770086 -1.0031215 -35.638471 -20.615991 0 1417600 -20.616062 -20.616062 -0.0353969 0.0064004999 -0.066310395 -0.046280806 -20.616062 0 1417700 -20.616062 -20.616062 -0.0092420637 -0.01497392 -0.0025211633 -0.010231108 -20.616062 0 1417800 -20.616062 -20.616062 -0.0070344566 -0.026186549 0.0096140704 -0.0045308914 -20.616062 0 1417900 -20.616062 -20.616062 0.0013615595 0.001524905 -0.0039272699 0.0064870434 -20.616062 0 1418000 -20.616062 -20.616062 -1.7826276e-06 -0.00026594625 -0.00010757138 0.00036816975 -20.616062 0 1418100 -20.616062 -20.616062 -2.0722266e-07 -1.2507093e-05 5.5809023e-06 6.304523e-06 -20.616062 0 1418200 -20.616062 -20.616062 1.5511275e-09 -1.7376691e-07 1.1777985e-07 6.064044e-08 -20.616062 0 1418258 -20.616062 -20.616062 -1.5621196e-08 -2.2140191e-08 -1.7628247e-08 -7.0951512e-09 -20.616062 0 Loop time of 2.2221 on 1 procs for 741 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6159913754 -20.6160620908 -20.6160620908 Force two-norm initial, final = 0.0473139 5.68442e-11 Force max component initial, final = 0.0455573 2.82984e-11 Final line search alpha, max atom move = 0.5 1.41492e-11 Iterations, force evaluations = 741 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.868 | 1.868 | 1.868 | 0.0 | 84.07 Neigh | 0.013387 | 0.013387 | 0.013387 | 0.0 | 0.60 Comm | 0.093718 | 0.093718 | 0.093718 | 0.0 | 4.22 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.04 Other | | 0.2459 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54208 ave 54208 max 54208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54208 Ave neighs/atom = 467.31 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 : 1418258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418258 -20.620084 -20.620084 -17.15432 5.235151 -1.6785608 -55.019549 -20.620084 0 1418300 -20.620246 -20.620246 -0.68151303 6.4697909 -5.5930466 -2.9212834 -20.620246 0 1418400 -20.620253 -20.620253 0.076428644 0.07874235 -0.058210188 0.20875377 -20.620253 0 1418500 -20.620253 -20.620253 -0.12230103 -0.29354678 -0.1792038 0.10584748 -20.620253 0 1418600 -20.620253 -20.620253 -0.03853733 -0.018555225 -0.18168067 0.0846239 -20.620253 0 1418700 -20.620253 -20.620253 -0.027869389 -0.034740883 -0.018357287 -0.030509998 -20.620253 0 1418779 -20.620253 -20.620253 0.0022853507 0.004358777 -0.00047770289 0.0029749779 -20.620253 0 Loop time of 1.53362 on 1 procs for 521 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6200835506 -20.6202533843 -20.6202533843 Force two-norm initial, final = 0.0729561 7.45785e-06 Force max component initial, final = 0.0703237 5.57003e-06 Final line search alpha, max atom move = 1 5.57003e-06 Iterations, force evaluations = 521 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2767 | 1.2767 | 1.2767 | 0.0 | 83.25 Neigh | 0.01137 | 0.01137 | 0.01137 | 0.0 | 0.74 Comm | 0.082118 | 0.082118 | 0.082118 | 0.0 | 5.35 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.04 Other | | 0.1627 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54176 ave 54176 max 54176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54176 Ave neighs/atom = 467.034 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 : 1418779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418779 -20.625708 -20.625708 -23.54658 6.1965 -2.7115527 -74.124688 -20.625708 0 1418800 -20.625985 -20.625985 -1.6351112 -5.5654331 -2.1192023 2.7793019 -20.625985 0 1418900 -20.626018 -20.626018 0.527897 0.4646024 1.1244374 -0.0053488187 -20.626018 0 1419000 -20.626019 -20.626019 0.18790909 -0.081504974 0.50430555 0.1409267 -20.626019 0 1419100 -20.62602 -20.62602 0.376265 0.5134983 -0.22048983 0.83578654 -20.62602 0 1419200 -20.626021 -20.626021 -0.16113895 0.027992071 -0.67657596 0.16516704 -20.626021 0 1419300 -20.626021 -20.626021 0.0045480689 0.00072931952 -0.0019380656 0.014852953 -20.626021 0 1419400 -20.626021 -20.626021 2.4737059e-05 6.5864714e-05 9.5990855e-05 -8.764439e-05 -20.626021 0 1419500 -20.626021 -20.626021 8.5988152e-08 -4.9639276e-07 2.6186916e-06 -1.8643343e-06 -20.626021 0 1419600 -20.626021 -20.626021 5.7520946e-07 4.7179043e-07 -2.3988864e-07 1.4937266e-06 -20.626021 0 1419700 -20.626021 -20.626021 -4.6783524e-08 -2.9891148e-08 -4.7656921e-08 -6.2802503e-08 -20.626021 0 1419800 -20.626021 -20.626021 1.1166033e-07 6.6149542e-08 1.551678e-07 1.1366366e-07 -20.626021 0 1419858 -20.626021 -20.626021 -3.269487e-11 -1.2499603e-11 -1.8264552e-10 9.7060515e-11 -20.626021 0 Loop time of 3.14656 on 1 procs for 1079 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.625707965 -20.6260206543 -20.6260206543 Force two-norm initial, final = 0.0982034 2.64785e-12 Force max component initial, final = 0.0947247 5.7668e-13 Final line search alpha, max atom move = 0.5 2.8834e-13 Iterations, force evaluations = 1079 2157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6369 | 2.6369 | 2.6369 | 0.0 | 83.80 Neigh | 0.077954 | 0.077954 | 0.077954 | 0.0 | 2.48 Comm | 0.10648 | 0.10648 | 0.10648 | 0.0 | 3.38 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.04 Other | | 0.3238 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54229 ave 54229 max 54229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54229 Ave neighs/atom = 467.491 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 : 1419858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419858 -20.632919 -20.632919 -29.345347 7.4288078 -2.9549326 -92.509915 -20.632919 0 1419900 -20.633391 -20.633391 0.0070722675 3.6725099 -7.1351003 3.4838072 -20.633391 0 1420000 -20.633415 -20.633415 -0.61183688 -0.1216244 -0.68261612 -1.0312701 -20.633415 0 1420100 -20.633415 -20.633415 0.10397032 0.23824132 -0.0730805 0.14675016 -20.633415 0 1420200 -20.633415 -20.633415 0.058619213 0.10444139 0.051435499 0.019980746 -20.633415 0 1420269 -20.633415 -20.633415 0.0048423016 0.0089450941 0.0079451926 -0.0023633818 -20.633415 0 Loop time of 1.22594 on 1 procs for 411 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6329186746 -20.6334154075 -20.6334154075 Force two-norm initial, final = 0.122522 1.73822e-05 Force max component initial, final = 0.118188 1.14238e-05 Final line search alpha, max atom move = 1 1.14238e-05 Iterations, force evaluations = 411 821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0339 | 1.0339 | 1.0339 | 0.0 | 84.34 Neigh | 0.062685 | 0.062685 | 0.062685 | 0.0 | 5.11 Comm | 0.022753 | 0.022753 | 0.022753 | 0.0 | 1.86 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.04 Other | | 0.106 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54260 ave 54260 max 54260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54260 Ave neighs/atom = 467.759 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 : 1420269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420269 -20.641763 -20.641763 -35.133597 7.9377027 -3.4451434 -109.89335 -20.641763 0 1420300 -20.642427 -20.642427 9.4906195 7.299778 14.065604 7.1064762 -20.642427 0 1420400 -20.64248 -20.64248 -0.11373383 0.038112303 0.98113754 -1.3604513 -20.64248 0 1420500 -20.642481 -20.642481 -0.022572572 0.016301249 -0.030408983 -0.053609981 -20.642481 0 1420600 -20.642481 -20.642481 -0.049903978 -0.053042816 -0.072251744 -0.024417373 -20.642481 0 1420700 -20.642481 -20.642481 0.0021219141 -0.013366142 0.010700105 0.0090317787 -20.642481 0 1420800 -20.642481 -20.642481 0.030735807 0.030471401 0.037427199 0.024308822 -20.642481 0 1420900 -20.642481 -20.642481 -3.7261956e-05 0.00018780024 -6.3160134e-05 -0.00023642597 -20.642481 0 1421000 -20.642481 -20.642481 -2.4034471e-05 4.0912521e-05 -4.6341668e-05 -6.6674267e-05 -20.642481 0 1421100 -20.642481 -20.642481 -3.9487511e-06 -1.7477294e-06 -5.0559417e-06 -5.042582e-06 -20.642481 0 1421200 -20.642481 -20.642481 -5.5248216e-06 1.4881948e-06 1.0122563e-06 -1.9074916e-05 -20.642481 0 1421300 -20.642481 -20.642481 -6.3823769e-07 -2.0668311e-06 3.9981396e-07 -2.4769594e-07 -20.642481 0 1421400 -20.642481 -20.642481 5.2129301e-09 -2.1499577e-08 9.5069967e-09 2.7631371e-08 -20.642481 0 1421495 -20.642481 -20.642481 -4.0606895e-08 -4.6215688e-08 -4.8487692e-08 -2.7117304e-08 -20.642481 0 Loop time of 3.56191 on 1 procs for 1226 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6417629224 -20.6424814096 -20.6424814096 Force two-norm initial, final = 0.145498 9.31402e-11 Force max component initial, final = 0.14035 6.1904e-11 Final line search alpha, max atom move = 1 6.1904e-11 Iterations, force evaluations = 1226 2449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0359 | 3.0359 | 3.0359 | 0.0 | 85.23 Neigh | 0.064277 | 0.064277 | 0.064277 | 0.0 | 1.80 Comm | 0.1688 | 0.1688 | 0.1688 | 0.0 | 4.74 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.01 Modify | 0.011627 | 0.011627 | 0.011627 | 0.0 | 0.33 Other | | 0.281 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54284 ave 54284 max 54284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54284 Ave neighs/atom = 467.966 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 : 1421495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421495 -20.652251 -20.652251 -40.960482 7.4355246 -3.9717926 -126.34518 -20.652251 0 1421500 -20.652877 -20.652877 -52.929088 -34.448849 -41.000598 -83.337817 -20.652877 0 1421600 -20.65321 -20.65321 -0.56605289 2.4120043 -4.6589802 0.54881725 -20.65321 0 1421700 -20.65322 -20.65322 0.75512251 1.519148 0.64434311 0.10187638 -20.65322 0 1421800 -20.65322 -20.65322 -0.11856425 -0.64305716 -0.090011747 0.37737616 -20.65322 0 1421900 -20.653221 -20.653221 0.21873775 0.37198705 0.20861472 0.075611483 -20.653221 0 1422000 -20.653221 -20.653221 -0.053460635 -0.060411368 -0.055353078 -0.044617459 -20.653221 0 1422100 -20.653221 -20.653221 -0.00010858501 0.00031685752 -0.0027524117 0.0021097991 -20.653221 0 1422200 -20.653221 -20.653221 -8.1311842e-07 -3.6382735e-05 1.8139294e-05 1.5804086e-05 -20.653221 0 1422300 -20.653221 -20.653221 0.00034325823 0.00033433705 0.00020520195 0.00049023568 -20.653221 0 1422400 -20.653221 -20.653221 2.8188635e-07 2.9297497e-07 2.6766497e-07 2.850191e-07 -20.653221 0 1422500 -20.653221 -20.653221 1.6663471e-09 1.5331865e-09 1.0550575e-09 2.4107972e-09 -20.653221 0 1422551 -20.653221 -20.653221 1.1514212e-09 8.4530594e-10 1.4647411e-09 1.1442165e-09 -20.653221 0 Loop time of 3.03537 on 1 procs for 1056 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6522509403 -20.6532206801 -20.6532206801 Force two-norm initial, final = 0.167156 2.66117e-12 Force max component initial, final = 0.161297 1.86918e-12 Final line search alpha, max atom move = 1 1.86918e-12 Iterations, force evaluations = 1056 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4849 | 2.4849 | 2.4849 | 0.0 | 81.86 Neigh | 0.054887 | 0.054887 | 0.054887 | 0.0 | 1.81 Comm | 0.12402 | 0.12402 | 0.12402 | 0.0 | 4.09 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.01 Modify | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 0.04 Other | | 0.3701 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54346 ave 54346 max 54346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54346 Ave neighs/atom = 468.5 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 : 1422551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422551 -20.664308 -20.664308 -45.63832 6.8092072 -3.9325711 -139.7916 -20.664308 0 1422600 -20.665464 -20.665464 9.2976736 10.80507 23.033317 -5.9453666 -20.665464 0 1422700 -20.66552 -20.66552 -0.069007818 -0.021856064 0.24034729 -0.42551468 -20.66552 0 1422800 -20.66552 -20.66552 -0.11567812 0.033700788 -0.24878641 -0.13194873 -20.66552 0 1422900 -20.66552 -20.66552 -0.001526421 0.036277843 -0.033343114 -0.0075139923 -20.66552 0 1423000 -20.66552 -20.66552 -0.0011763245 -0.0073263984 -0.0026571168 0.0064545416 -20.66552 0 1423100 -20.66552 -20.66552 -0.00082287114 0.0010368325 -0.0011491968 -0.0023562492 -20.66552 0 1423200 -20.66552 -20.66552 -0.0017434749 -0.0053459402 0.00018792953 -7.241402e-05 -20.66552 0 1423257 -20.66552 -20.66552 -7.2186379e-07 -0.00011861376 -8.6329376e-05 0.00020277754 -20.66552 0 Loop time of 2.04707 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6643084539 -20.6655204189 -20.6655204189 Force two-norm initial, final = 0.184906 9.95384e-07 Force max component initial, final = 0.178381 2.58762e-07 Final line search alpha, max atom move = 0.5 1.29381e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6309 | 1.6309 | 1.6309 | 0.0 | 79.67 Neigh | 0.082011 | 0.082011 | 0.082011 | 0.0 | 4.01 Comm | 0.083905 | 0.083905 | 0.083905 | 0.0 | 4.10 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.04 Other | | 0.2493 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54382 ave 54382 max 54382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54382 Ave neighs/atom = 468.81 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 : 1423257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423257 -20.677642 -20.677642 -49.618771 4.4570839 -3.3835364 -149.92986 -20.677642 0 1423300 -20.678974 -20.678974 -2.7319204 -7.7785837 -1.6783678 1.2611905 -20.678974 0 1423400 -20.679053 -20.679053 0.46762992 0.51277305 1.6859573 -0.79584063 -20.679053 0 1423500 -20.679054 -20.679054 0.52464117 0.39344951 0.46567731 0.71479669 -20.679054 0 1423600 -20.679054 -20.679054 -0.14154058 -0.17566462 -0.11151547 -0.13744165 -20.679054 0 1423700 -20.679054 -20.679054 0.0029924988 -0.0018307922 0.0023263538 0.0084819346 -20.679054 0 1423800 -20.679054 -20.679054 -4.9008099e-05 -8.7339186e-05 -0.00016239917 0.00010271406 -20.679054 0 1423900 -20.679054 -20.679054 -1.2683024e-05 -8.6890129e-06 -1.0991449e-05 -1.8368611e-05 -20.679054 0 1423992 -20.679054 -20.679054 1.2471178e-06 2.8196734e-06 -7.4197511e-07 1.6636551e-06 -20.679054 0 Loop time of 2.17161 on 1 procs for 735 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6776422781 -20.6790536624 -20.6790536624 Force two-norm initial, final = 0.198155 4.3069e-09 Force max component initial, final = 0.191223 3.59399e-09 Final line search alpha, max atom move = 1 3.59399e-09 Iterations, force evaluations = 735 1467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7714 | 1.7714 | 1.7714 | 0.0 | 81.57 Neigh | 0.066334 | 0.066334 | 0.066334 | 0.0 | 3.05 Comm | 0.064293 | 0.064293 | 0.064293 | 0.0 | 2.96 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.04 Other | | 0.2686 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54461 ave 54461 max 54461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54461 Ave neighs/atom = 469.491 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 : 1423992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423992 -20.69167 -20.69167 -50.748896 1.3044643 -2.0257226 -151.52543 -20.69167 0 1424000 -20.692669 -20.692669 -12.941044 -8.852317 2.6613981 -32.632212 -20.692669 0 1424100 -20.69314 -20.69314 1.2175889 1.587833 -1.2786163 3.34355 -20.69314 0 1424200 -20.693145 -20.693145 0.063668087 0.25175043 -0.29961044 0.23886428 -20.693145 0 1424300 -20.693145 -20.693145 -0.026054035 -0.037007312 -0.021627101 -0.01952769 -20.693145 0 1424400 -20.693145 -20.693145 0.00051326898 0.00062189481 0.00077900198 0.00013891014 -20.693145 0 1424500 -20.693145 -20.693145 2.1663322e-06 6.3802772e-06 -1.4654547e-06 1.5841742e-06 -20.693145 0 1424507 -20.693145 -20.693145 -3.1968052e-05 -5.8771805e-05 -1.4682611e-05 -2.2449741e-05 -20.693145 0 Loop time of 1.57293 on 1 procs for 515 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6916700602 -20.693145325 -20.693145325 Force two-norm initial, final = 0.200288 8.24081e-08 Force max component initial, final = 0.193157 7.48711e-08 Final line search alpha, max atom move = 1 7.48711e-08 Iterations, force evaluations = 515 1029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2385 | 1.2385 | 1.2385 | 0.0 | 78.74 Neigh | 0.084584 | 0.084584 | 0.084584 | 0.0 | 5.38 Comm | 0.075565 | 0.075565 | 0.075565 | 0.0 | 4.80 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.011322 | 0.011322 | 0.011322 | 0.0 | 0.72 Other | | 0.1628 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54441 ave 54441 max 54441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54441 Ave neighs/atom = 469.319 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 : 1424507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424507 -20.70532 -20.70532 -48.360915 -3.1485206 0.60504427 -142.53927 -20.70532 0 1424600 -20.706629 -20.706629 -1.0739939 -1.2122425 -1.0722687 -0.93747053 -20.706629 0 1424700 -20.706641 -20.706641 0.31717528 0.28426267 0.078787198 0.58847598 -20.706641 0 1424800 -20.706641 -20.706641 0.30263413 0.34113437 0.19085671 0.37591131 -20.706641 0 1424900 -20.706642 -20.706642 -0.06291077 -0.099200983 -0.092237792 0.0027064651 -20.706642 0 1425000 -20.706642 -20.706642 -0.0009625339 -0.00085299772 -0.0012295719 -0.00080503208 -20.706642 0 1425100 -20.706642 -20.706642 -5.3804172e-05 -5.9405254e-05 -7.886198e-05 -2.3145282e-05 -20.706642 0 1425133 -20.706642 -20.706642 -7.5515487e-05 0.00013497941 -0.00037164491 1.0119049e-05 -20.706642 0 Loop time of 1.93006 on 1 procs for 626 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7053202232 -20.7066417727 -20.7066417727 Force two-norm initial, final = 0.188519 5.05999e-07 Force max component initial, final = 0.181607 4.73297e-07 Final line search alpha, max atom move = 1 4.73297e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5953 | 1.5953 | 1.5953 | 0.0 | 82.66 Neigh | 0.13797 | 0.13797 | 0.13797 | 0.0 | 7.15 Comm | 0.064987 | 0.064987 | 0.064987 | 0.0 | 3.37 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.03 Other | | 0.1309 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54521 ave 54521 max 54521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54521 Ave neighs/atom = 470.009 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 : 1425133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425133 -20.716974 -20.716974 -40.407338 -8.9242513 4.8769141 -117.17468 -20.716974 0 1425200 -20.71786 -20.71786 -2.2258278 -3.4022989 -0.9678272 -2.3073572 -20.71786 0 1425300 -20.717876 -20.717876 0.49955211 1.3058964 0.11506423 0.077695695 -20.717876 0 1425400 -20.717877 -20.717877 0.34605736 -0.14104101 0.53849016 0.64072293 -20.717877 0 1425500 -20.717877 -20.717877 -0.0023063594 0.00043293028 0.0052220423 -0.012574051 -20.717877 0 1425600 -20.717877 -20.717877 -0.060877078 -0.082778079 -0.041159487 -0.058693667 -20.717877 0 1425700 -20.717877 -20.717877 -0.001926659 0.00076432698 -0.010543692 0.003999388 -20.717877 0 1425800 -20.717877 -20.717877 0.0001113402 -0.00024008268 7.2115773e-05 0.0005019875 -20.717877 0 1425851 -20.717877 -20.717877 -1.553661e-07 -1.8415201e-08 2.4325474e-07 -6.9093782e-07 -20.717877 0 Loop time of 2.07921 on 1 procs for 718 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7169736256 -20.717876826 -20.717876826 Force two-norm initial, final = 0.155648 2.13776e-08 Force max component initial, final = 0.149219 4.45606e-09 Final line search alpha, max atom move = 0.5 2.22803e-09 Iterations, force evaluations = 718 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7634 | 1.7634 | 1.7634 | 0.0 | 84.81 Neigh | 0.051801 | 0.051801 | 0.051801 | 0.0 | 2.49 Comm | 0.066471 | 0.066471 | 0.066471 | 0.0 | 3.20 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.04 Other | | 0.1966 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54550 ave 54550 max 54550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54550 Ave neighs/atom = 470.259 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 : 1425851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425851 -20.724647 -20.724647 -26.715792 -15.116161 10.27446 -75.305676 -20.724647 0 1425900 -20.724999 -20.724999 -11.198051 -5.8509196 -14.29268 -13.450555 -20.724999 0 1426000 -20.725021 -20.725021 0.097782708 0.012920698 0.11377655 0.16665088 -20.725021 0 1426100 -20.725021 -20.725021 0.025289814 0.033320691 0.042625573 -7.6821335e-05 -20.725021 0 1426124 -20.725021 -20.725021 -0.0032358725 -0.0035064963 -0.0033423848 -0.0028587364 -20.725021 0 Loop time of 0.850888 on 1 procs for 273 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7246466626 -20.725021426 -20.725021426 Force two-norm initial, final = 0.102486 1.08854e-05 Force max component initial, final = 0.0958634 4.46269e-06 Final line search alpha, max atom move = 1 4.46269e-06 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63906 | 0.63906 | 0.63906 | 0.0 | 75.11 Neigh | 0.065352 | 0.065352 | 0.065352 | 0.0 | 7.68 Comm | 0.038743 | 0.038743 | 0.038743 | 0.0 | 4.55 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.04 Other | | 0.1073 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54582 ave 54582 max 54582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54582 Ave neighs/atom = 470.534 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 : 1426124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426124 -20.726847 -20.726847 -7.433354 -20.066096 16.866156 -19.100122 -20.726847 0 1426200 -20.726888 -20.726888 -0.36585611 -0.51945036 0.30461048 -0.88272844 -20.726888 0 1426300 -20.726889 -20.726889 -0.12109463 -0.42382739 -0.2905584 0.35110189 -20.726889 0 1426400 -20.726889 -20.726889 0.2678671 0.45827038 0.38672263 -0.041391714 -20.726889 0 1426500 -20.72689 -20.72689 -0.0061993572 0.091467876 0.028865685 -0.13893163 -20.72689 0 1426600 -20.72689 -20.72689 0.035583696 -0.13901158 0.061832507 0.18393016 -20.72689 0 1426700 -20.72689 -20.72689 -0.0013752305 0.0051005205 -0.002510865 -0.006715347 -20.72689 0 1426800 -20.72689 -20.72689 -0.0031890253 -0.0027735429 -0.003866376 -0.0029271569 -20.72689 0 1426830 -20.72689 -20.72689 3.2028724e-06 0.00028200559 -0.00023341132 -3.8985653e-05 -20.72689 0 Loop time of 2.00967 on 1 procs for 706 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7268474728 -20.7268897058 -20.7268897058 Force two-norm initial, final = 0.0423195 1.46081e-06 Force max component initial, final = 0.0255379 3.58918e-07 Final line search alpha, max atom move = 0.5 1.79459e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6331 | 1.6331 | 1.6331 | 0.0 | 81.26 Neigh | 0.038564 | 0.038564 | 0.038564 | 0.0 | 1.92 Comm | 0.088609 | 0.088609 | 0.088609 | 0.0 | 4.41 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.04 Other | | 0.2485 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54570 ave 54570 max 54570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54570 Ave neighs/atom = 470.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426830 -20.723531 -20.723531 11.829149 -24.206536 22.359256 37.334727 -20.723531 0 1426900 -20.72363 -20.72363 -0.11043611 -0.4360849 0.12090215 -0.016125572 -20.72363 0 1427000 -20.723631 -20.723631 -0.0089908004 0.13983996 0.019669381 -0.18648174 -20.723631 0 1427100 -20.723631 -20.723631 -0.0011929854 -0.0032313776 -0.0081490393 0.0078014608 -20.723631 0 1427200 -20.723631 -20.723631 -8.6787771e-05 -3.9476445e-05 -7.4990303e-05 -0.00014589657 -20.723631 0 1427300 -20.723631 -20.723631 2.929235e-06 -5.4017213e-07 3.7086901e-07 8.957008e-06 -20.723631 0 1427400 -20.723631 -20.723631 2.7061331e-09 2.1281359e-08 2.4216079e-08 -3.7379038e-08 -20.723631 0 1427500 -20.723631 -20.723631 -5.9832544e-09 -8.445351e-09 -6.814579e-09 -2.6898332e-09 -20.723631 0 1427518 -20.723631 -20.723631 -3.2120971e-10 -1.1396363e-09 -8.4143601e-10 1.0174432e-09 -20.723631 0 Loop time of 2.04998 on 1 procs for 688 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7235309407 -20.7236312234 -20.7236312234 Force two-norm initial, final = 0.0651093 2.5918e-12 Force max component initial, final = 0.0475126 1.4507e-12 Final line search alpha, max atom move = 1 1.4507e-12 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.736 | 1.736 | 1.736 | 0.0 | 84.68 Neigh | 0.038681 | 0.038681 | 0.038681 | 0.0 | 1.89 Comm | 0.066525 | 0.066525 | 0.066525 | 0.0 | 3.25 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.04 Other | | 0.2078 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54551 ave 54551 max 54551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54551 Ave neighs/atom = 470.267 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 : 1427518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427518 -20.716215 -20.716215 28.75209 -23.596115 25.828493 84.023891 -20.716215 0 1427600 -20.716608 -20.716608 -2.4027787 -4.4826874 -0.49419773 -2.231451 -20.716608 0 1427700 -20.716614 -20.716614 0.2370872 0.26369625 0.46564177 -0.018076421 -20.716614 0 1427800 -20.716614 -20.716614 -0.024629258 -0.11119728 -0.050421349 0.087730852 -20.716614 0 1427900 -20.716614 -20.716614 -0.00052930937 0.0015156247 -0.0017592829 -0.0013442698 -20.716614 0 1428000 -20.716614 -20.716614 -6.0997725e-05 -3.8925183e-06 -0.00025846475 7.936409e-05 -20.716614 0 1428100 -20.716614 -20.716614 -1.0435336e-06 -3.6132958e-07 -1.3470078e-06 -1.4222635e-06 -20.716614 0 1428118 -20.716614 -20.716614 -4.2545662e-08 6.985757e-07 3.4587648e-07 -1.1720892e-06 -20.716614 0 Loop time of 1.75408 on 1 procs for 600 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7162153305 -20.7166138151 -20.7166138151 Force two-norm initial, final = 0.119817 1.92126e-09 Force max component initial, final = 0.10694 1.49167e-09 Final line search alpha, max atom move = 1 1.49167e-09 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4585 | 1.4585 | 1.4585 | 0.0 | 83.15 Neigh | 0.029873 | 0.029873 | 0.029873 | 0.0 | 1.70 Comm | 0.092149 | 0.092149 | 0.092149 | 0.0 | 5.25 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.04 Other | | 0.1728 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 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 : 1428118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428118 -20.706959 -20.706959 37.091468 -23.608695 26.127691 108.75541 -20.706959 0 1428200 -20.707599 -20.707599 -0.27025273 -0.5572051 -0.10706294 -0.14649014 -20.707599 0 1428300 -20.707604 -20.707604 0.12106131 0.31299999 0.13147985 -0.08129591 -20.707604 0 1428400 -20.707604 -20.707604 -0.02855417 -0.15479544 -0.059848094 0.12898102 -20.707604 0 1428500 -20.707604 -20.707604 -3.5153311e-06 -0.00021921104 -0.00043584647 0.00064451152 -20.707604 0 1428600 -20.707604 -20.707604 0.00027150826 0.00036333381 0.00036018173 9.1009244e-05 -20.707604 0 1428683 -20.707604 -20.707604 -9.4001606e-05 -7.7608676e-05 -4.0443138e-05 -0.000163953 -20.707604 0 Loop time of 1.64034 on 1 procs for 565 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7069587535 -20.707604359 -20.707604359 Force two-norm initial, final = 0.150805 3.13928e-07 Force max component initial, final = 0.138449 2.08703e-07 Final line search alpha, max atom move = 1 2.08703e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4026 | 1.4026 | 1.4026 | 0.0 | 85.51 Neigh | 0.039614 | 0.039614 | 0.039614 | 0.0 | 2.41 Comm | 0.055188 | 0.055188 | 0.055188 | 0.0 | 3.36 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.01 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.04 Other | | 0.1422 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54294 ave 54294 max 54294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54294 Ave neighs/atom = 468.052 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 : 1428683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428683 -20.715352 -20.715352 -30.919093 -5.404456 0.83302407 -88.185846 -20.715352 0 1428700 -20.715764 -20.715764 0.61740604 0.41167071 -1.5152081 2.9557555 -20.715764 0 1428800 -20.715838 -20.715838 -0.053837829 -0.13236854 0.12853408 -0.15767903 -20.715838 0 1428900 -20.715838 -20.715838 0.059696517 -0.072895636 -0.046397212 0.2983824 -20.715838 0 1429000 -20.715838 -20.715838 -0.080158406 -0.067449866 -0.19554205 0.022516697 -20.715838 0 1429100 -20.715838 -20.715838 -1.5246917e-05 -1.4051505e-05 1.99552e-05 -5.1644445e-05 -20.715838 0 1429105 -20.715838 -20.715838 -0.001135876 -0.0018889855 -0.0028473546 0.001328712 -20.715838 0 Loop time of 1.22597 on 1 procs for 422 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7153518085 -20.7158384095 -20.7158384095 Force two-norm initial, final = 0.116858 4.67848e-06 Force max component initial, final = 0.112297 3.62462e-06 Final line search alpha, max atom move = 1 3.62462e-06 Iterations, force evaluations = 422 843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95765 | 0.95765 | 0.95765 | 0.0 | 78.11 Neigh | 0.036782 | 0.036782 | 0.036782 | 0.0 | 3.00 Comm | 0.048247 | 0.048247 | 0.048247 | 0.0 | 3.94 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.04 Other | | 0.1827 | | | 14.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54302 ave 54302 max 54302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54302 Ave neighs/atom = 468.121 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 : 1429105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429105 -20.706198 -20.706198 38.37329 -23.279597 28.03707 110.3624 -20.706198 0 1429200 -20.706838 -20.706838 1.4519149 2.6686119 0.23055774 1.4565752 -20.706838 0 1429300 -20.706841 -20.706841 -0.27044235 -0.28975564 -0.51763712 -0.0039342686 -20.706841 0 1429400 -20.706841 -20.706841 -0.16720221 -0.33656397 -0.12359149 -0.04145117 -20.706841 0 1429500 -20.706841 -20.706841 0.02196241 -0.1018675 0.26227249 -0.094517762 -20.706841 0 1429600 -20.706841 -20.706841 0.00016682527 -0.0013847926 0.00065294078 0.0012323277 -20.706841 0 1429700 -20.706841 -20.706841 0.00030665963 0.00037749711 0.00034316698 0.0001993148 -20.706841 0 1429747 -20.706841 -20.706841 -4.4461867e-06 1.8427029e-05 3.2843616e-06 -3.504995e-05 -20.706841 0 Loop time of 1.90648 on 1 procs for 642 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.706197538 -20.7068411199 -20.7068411199 Force two-norm initial, final = 0.153113 5.08516e-08 Force max component initial, final = 0.140497 4.46177e-08 Final line search alpha, max atom move = 1 4.46177e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4613 | 1.4613 | 1.4613 | 0.0 | 76.65 Neigh | 0.083395 | 0.083395 | 0.083395 | 0.0 | 4.37 Comm | 0.12014 | 0.12014 | 0.12014 | 0.0 | 6.30 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.04 Other | | 0.2407 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54257 ave 54257 max 54257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54257 Ave neighs/atom = 467.733 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 : 1429747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429747 -20.69751 -20.69751 36.72878 -20.598664 24.388741 106.39626 -20.69751 0 1429800 -20.698089 -20.698089 2.6664317 2.287632 -7.6489256 13.360589 -20.698089 0 1429900 -20.698113 -20.698113 -0.67960241 -0.043112134 -1.1720414 -0.82365373 -20.698113 0 1430000 -20.698114 -20.698114 0.039410054 -0.29170446 0.55804294 -0.14810832 -20.698114 0 1430100 -20.698114 -20.698114 0.33649789 0.90277607 -1.076503 1.1832206 -20.698114 0 1430200 -20.698114 -20.698114 -0.0060530133 -0.010506384 -0.0043363408 -0.0033163146 -20.698114 0 1430300 -20.698114 -20.698114 0.0037276065 0.024660015 -0.0066749763 -0.0068022194 -20.698114 0 1430400 -20.698114 -20.698114 0.00013170395 4.3699275e-05 -4.6363639e-05 0.00039777622 -20.698114 0 1430453 -20.698114 -20.698114 -1.1958808e-07 -1.1030215e-06 3.0927637e-07 4.3498092e-07 -20.698114 0 Loop time of 1.76622 on 1 procs for 706 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6975104329 -20.6981144167 -20.6981144167 Force two-norm initial, final = 0.146536 6.01849e-08 Force max component initial, final = 0.13549 1.39782e-08 Final line search alpha, max atom move = 0.5 6.98909e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4415 | 1.4415 | 1.4415 | 0.0 | 81.62 Neigh | 0.065724 | 0.065724 | 0.065724 | 0.0 | 3.72 Comm | 0.080306 | 0.080306 | 0.080306 | 0.0 | 4.55 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.04 Other | | 0.1778 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54272 ave 54272 max 54272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54272 Ave neighs/atom = 467.862 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 : 1430453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430453 -20.689918 -20.689918 32.75126 -16.819263 20.315008 94.758035 -20.689918 0 1430500 -20.690375 -20.690375 -6.245385 -1.8362106 3.8583923 -20.758337 -20.690375 0 1430600 -20.690397 -20.690397 0.0040819332 -0.025068733 0.023121721 0.014192811 -20.690397 0 1430700 -20.690398 -20.690398 0.081322077 0.036570841 0.066589253 0.14080614 -20.690398 0 1430800 -20.690398 -20.690398 0.019356403 0.029038622 0.0047598954 0.02427069 -20.690398 0 1430900 -20.690398 -20.690398 -0.00067236598 -0.0013826585 -0.0006920359 5.7596436e-05 -20.690398 0 1431000 -20.690398 -20.690398 -0.00012111609 -0.00016501148 -8.7561934e-05 -0.00011077485 -20.690398 0 1431100 -20.690398 -20.690398 -4.6574352e-08 -1.8294371e-07 6.1381957e-07 -5.7059892e-07 -20.690398 0 1431167 -20.690398 -20.690398 -1.6279728e-07 -1.1660168e-07 1.5944413e-08 -3.8773457e-07 -20.690398 0 Loop time of 2.09951 on 1 procs for 714 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6899182876 -20.6903975923 -20.6903975923 Force two-norm initial, final = 0.129774 5.18005e-10 Force max component initial, final = 0.120706 4.93895e-10 Final line search alpha, max atom move = 1 4.93895e-10 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7646 | 1.7646 | 1.7646 | 0.0 | 84.05 Neigh | 0.047177 | 0.047177 | 0.047177 | 0.0 | 2.25 Comm | 0.10268 | 0.10268 | 0.10268 | 0.0 | 4.89 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.04 Other | | 0.1842 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54251 ave 54251 max 54251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54251 Ave neighs/atom = 467.681 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 : 1431167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431167 -20.683772 -20.683772 26.371701 -13.487478 15.687439 76.915142 -20.683772 0 1431200 -20.684073 -20.684073 -1.6527784 -1.2232275 -2.9446445 -0.79046321 -20.684073 0 1431300 -20.684092 -20.684092 -0.025350097 -1.1959473 0.86401536 0.25588168 -20.684092 0 1431400 -20.684092 -20.684092 0.35889917 0.28713853 0.24802536 0.54153362 -20.684092 0 1431500 -20.684092 -20.684092 -0.0032756754 -0.0045139964 -0.00031599489 -0.0049970351 -20.684092 0 1431600 -20.684092 -20.684092 -0.00077392603 -0.0019392162 -0.00021174333 -0.00017081858 -20.684092 0 1431700 -20.684092 -20.684092 -2.7218646e-05 0.00085329382 0.00060557018 -0.0015405199 -20.684092 0 1431783 -20.684092 -20.684092 0.00010544418 6.1056748e-05 0.00015747571 9.7800069e-05 -20.684092 0 Loop time of 1.75157 on 1 procs for 616 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.683771823 -20.6840922643 -20.6840922643 Force two-norm initial, final = 0.105144 2.49013e-07 Force max component initial, final = 0.0980051 2.00696e-07 Final line search alpha, max atom move = 1 2.00696e-07 Iterations, force evaluations = 616 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4249 | 1.4249 | 1.4249 | 0.0 | 81.35 Neigh | 0.031649 | 0.031649 | 0.031649 | 0.0 | 1.81 Comm | 0.051048 | 0.051048 | 0.051048 | 0.0 | 2.91 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.04 Other | | 0.2432 | | | 13.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54258 ave 54258 max 54258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54258 Ave neighs/atom = 467.741 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 : 1431783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431783 -20.679225 -20.679225 19.54187 -9.7971849 11.39017 57.032626 -20.679225 0 1431800 -20.679378 -20.679378 7.2504637 16.819311 -0.65407562 5.5861552 -20.679378 0 1431900 -20.679405 -20.679405 -0.20515546 -0.27693924 0.14059277 -0.4791199 -20.679405 0 1432000 -20.679405 -20.679405 -0.031025111 -0.075028048 0.002510628 -0.020557913 -20.679405 0 1432100 -20.679405 -20.679405 -0.0015622818 -0.0023191529 -0.0012867786 -0.0010809139 -20.679405 0 1432200 -20.679405 -20.679405 3.5697974e-07 5.1336363e-05 -5.6958922e-05 6.6934987e-06 -20.679405 0 1432214 -20.679405 -20.679405 4.7105053e-08 -1.3406838e-06 -7.6476837e-07 2.2467673e-06 -20.679405 0 Loop time of 1.29117 on 1 procs for 431 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6792252796 -20.6794046633 -20.6794046633 Force two-norm initial, final = 0.0778748 6.11005e-09 Force max component initial, final = 0.0726879 2.86346e-09 Final line search alpha, max atom move = 0.5 1.43173e-09 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1152 | 1.1152 | 1.1152 | 0.0 | 86.38 Neigh | 0.012636 | 0.012636 | 0.012636 | 0.0 | 0.98 Comm | 0.039626 | 0.039626 | 0.039626 | 0.0 | 3.07 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.04 Other | | 0.123 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54246 ave 54246 max 54246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54246 Ave neighs/atom = 467.638 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 : 1432214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432214 -20.676357 -20.676357 12.470852 -6.2508273 7.1335345 36.529848 -20.676357 0 1432300 -20.676431 -20.676431 0.035633615 0.10633443 -0.045717518 0.046283931 -20.676431 0 1432400 -20.676431 -20.676431 0.16574137 0.23090491 -0.060567336 0.32688653 -20.676431 0 1432500 -20.676431 -20.676431 0.013958421 0.015082171 0.017239104 0.009553989 -20.676431 0 1432600 -20.676431 -20.676431 0.0074847345 0.0097058396 0.021255133 -0.0085067687 -20.676431 0 1432700 -20.676431 -20.676431 0.0055959731 0.0033442958 -5.9550358e-05 0.013503174 -20.676431 0 1432800 -20.676431 -20.676431 -7.147239e-05 -7.6442632e-05 -0.00012991945 -8.0550821e-06 -20.676431 0 1432900 -20.676431 -20.676431 -1.4803597e-05 -8.9519494e-06 2.1596211e-05 -5.7055054e-05 -20.676431 0 1432920 -20.676431 -20.676431 -9.6311146e-09 -7.1817923e-07 9.4151064e-07 -2.5222475e-07 -20.676431 0 Loop time of 2.00017 on 1 procs for 706 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6763566009 -20.6764308673 -20.6764308673 Force two-norm initial, final = 0.0498217 1.10852e-08 Force max component initial, final = 0.0465654 2.89043e-09 Final line search alpha, max atom move = 0.5 1.44521e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.602 | 1.602 | 1.602 | 0.0 | 80.09 Neigh | 0.043132 | 0.043132 | 0.043132 | 0.0 | 2.16 Comm | 0.16472 | 0.16472 | 0.16472 | 0.0 | 8.24 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.04 Other | | 0.1894 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54226 ave 54226 max 54226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54226 Ave neighs/atom = 467.466 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 : 1432920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432920 -20.67519 -20.67519 4.9414353 -2.7940381 2.7675116 14.850832 -20.67519 0 1433000 -20.675205 -20.675205 -0.043187125 -0.071584171 -0.15640346 0.098426255 -20.675205 0 1433100 -20.675205 -20.675205 0.14010936 0.20382239 0.042793959 0.17371172 -20.675205 0 1433200 -20.675205 -20.675205 0.021548199 0.043595484 -0.0053032333 0.026352346 -20.675205 0 1433300 -20.675205 -20.675205 0.0025233182 -0.003520806 0.0059866633 0.0051040974 -20.675205 0 1433400 -20.675205 -20.675205 -0.00016682 -0.00040035813 -7.9499628e-05 -2.0602243e-05 -20.675205 0 1433500 -20.675205 -20.675205 1.0800526e-05 2.9111198e-05 2.022719e-05 -1.693681e-05 -20.675205 0 1433595 -20.675205 -20.675205 -1.7033395e-06 7.4445656e-06 -5.4269107e-06 -7.1276734e-06 -20.675205 0 Loop time of 1.97049 on 1 procs for 675 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6751902512 -20.6752046348 -20.6752046348 Force two-norm initial, final = 0.0203875 1.73672e-08 Force max component initial, final = 0.0189329 9.49138e-09 Final line search alpha, max atom move = 1 9.49138e-09 Iterations, force evaluations = 675 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7032 | 1.7032 | 1.7032 | 0.0 | 86.43 Neigh | 0.0036211 | 0.0036211 | 0.0036211 | 0.0 | 0.18 Comm | 0.063389 | 0.063389 | 0.063389 | 0.0 | 3.22 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.04 Other | | 0.1994 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54248 ave 54248 max 54248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54248 Ave neighs/atom = 467.655 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 : 1433595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433595 -20.675728 -20.675728 -2.0831118 1.1004302 -1.1592516 -6.1905139 -20.675728 0 1433600 -20.67573 -20.67573 1.0461669 0.99860237 2.8045128 -0.66461441 -20.67573 0 1433700 -20.675732 -20.675732 -0.0089543059 -0.059047625 0.13906524 -0.10688054 -20.675732 0 1433800 -20.675732 -20.675732 -0.0041362542 -0.0015620817 -0.0060394932 -0.0048071877 -20.675732 0 1433835 -20.675732 -20.675732 0.00015323415 0.00024314725 0.00012724003 8.931517e-05 -20.675732 0 Loop time of 0.68451 on 1 procs for 240 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.675727695 -20.6757317183 -20.6757317183 Force two-norm initial, final = 0.00865934 5.45511e-07 Force max component initial, final = 0.00789247 3.09988e-07 Final line search alpha, max atom move = 1 3.09988e-07 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58915 | 0.58915 | 0.58915 | 0.0 | 86.07 Neigh | 0.0017703 | 0.0017703 | 0.0017703 | 0.0 | 0.26 Comm | 0.012469 | 0.012469 | 0.012469 | 0.0 | 1.82 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.04 Other | | 0.08076 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54258 ave 54258 max 54258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54258 Ave neighs/atom = 467.741 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 : 1433835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433835 -20.677967 -20.677967 -8.8983334 4.7015732 -4.8628588 -26.533715 -20.677967 0 1433900 -20.678008 -20.678008 0.39454957 0.77866181 0.2547137 0.15027319 -20.678008 0 1434000 -20.678008 -20.678008 0.051442714 0.09766784 -0.013155236 0.069815538 -20.678008 0 1434100 -20.678008 -20.678008 0.017832338 -0.0090282093 0.032183548 0.030341674 -20.678008 0 1434200 -20.678008 -20.678008 0.059293485 0.086945769 0.014729231 0.076205454 -20.678008 0 1434300 -20.678008 -20.678008 0.0020098086 0.0055574981 0.0040667874 -0.0035948596 -20.678008 0 1434400 -20.678008 -20.678008 6.6621913e-05 6.5695392e-05 8.1532843e-05 5.2637504e-05 -20.678008 0 1434500 -20.678008 -20.678008 6.3503874e-08 1.8455493e-07 7.3178448e-08 -6.7221753e-08 -20.678008 0 1434587 -20.678008 -20.678008 -1.0708311e-08 -6.9918101e-08 -5.0386854e-08 8.8180021e-08 -20.678008 0 Loop time of 2.18578 on 1 procs for 752 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6779665424 -20.6780083319 -20.6780083319 Force two-norm initial, final = 0.0361631 2.57288e-10 Force max component initial, final = 0.0338279 1.12422e-10 Final line search alpha, max atom move = 1 1.12422e-10 Iterations, force evaluations = 752 1503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8578 | 1.8578 | 1.8578 | 0.0 | 84.99 Neigh | 0.020672 | 0.020672 | 0.020672 | 0.0 | 0.95 Comm | 0.087981 | 0.087981 | 0.087981 | 0.0 | 4.03 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.04 Other | | 0.2183 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54251 ave 54251 max 54251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54251 Ave neighs/atom = 467.681 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 : 1434587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434587 -20.681896 -20.681896 -15.271019 8.2101247 -8.6315328 -45.391649 -20.681896 0 1434600 -20.681998 -20.681998 3.9621428 5.9875343 2.4948705 3.4040235 -20.681998 0 1434700 -20.682019 -20.682019 0.56557656 1.2198683 0.92584717 -0.44898577 -20.682019 0 1434800 -20.682019 -20.682019 0.011859494 0.02428257 0.34923517 -0.33793926 -20.682019 0 1434900 -20.682019 -20.682019 -0.13393757 -0.19285243 0.16394582 -0.37290609 -20.682019 0 1435000 -20.682019 -20.682019 -0.0067371491 -0.011666888 -0.0047833756 -0.0037611839 -20.682019 0 1435049 -20.682019 -20.682019 4.9625898e-05 0.00029121219 -0.0014919193 0.0013495848 -20.682019 0 Loop time of 1.39165 on 1 procs for 462 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6818956225 -20.6820194256 -20.6820194256 Force two-norm initial, final = 0.0619679 3.00914e-06 Force max component initial, final = 0.057865 1.90164e-06 Final line search alpha, max atom move = 1 1.90164e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.196 | 1.196 | 1.196 | 0.0 | 85.94 Neigh | 0.047537 | 0.047537 | 0.047537 | 0.0 | 3.42 Comm | 0.025111 | 0.025111 | 0.025111 | 0.0 | 1.80 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.04 Other | | 0.1224 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54259 ave 54259 max 54259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54259 Ave neighs/atom = 467.75 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 : 1435049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435049 -20.687453 -20.687453 -21.661834 10.750256 -12.22681 -63.508947 -20.687453 0 1435100 -20.687688 -20.687688 -4.3855892 4.0010833 -5.2024392 -11.955412 -20.687688 0 1435200 -20.687697 -20.687697 0.08391274 0.061822218 0.11754548 0.072370524 -20.687697 0 1435300 -20.687697 -20.687697 0.017671579 -0.0039357302 0.10529108 -0.048340617 -20.687697 0 1435400 -20.687697 -20.687697 0.010658686 0.016227379 0.011405169 0.0043435114 -20.687697 0 1435490 -20.687697 -20.687697 4.7771252e-05 -7.7831821e-05 0.0002298748 -8.7292243e-06 -20.687697 0 Loop time of 1.30799 on 1 procs for 441 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.687453428 -20.6876966026 -20.6876966026 Force two-norm initial, final = 0.0865361 7.61126e-07 Force max component initial, final = 0.0809488 2.92945e-07 Final line search alpha, max atom move = 1 2.92945e-07 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0504 | 1.0504 | 1.0504 | 0.0 | 80.31 Neigh | 0.028754 | 0.028754 | 0.028754 | 0.0 | 2.20 Comm | 0.10083 | 0.10083 | 0.10083 | 0.0 | 7.71 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.04 Other | | 0.1274 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54250 ave 54250 max 54250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54250 Ave neighs/atom = 467.672 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 : 1435490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435490 -20.694499 -20.694499 -27.429307 13.758359 -16.424029 -79.62225 -20.694499 0 1435500 -20.694809 -20.694809 -12.862927 -4.1626119 -18.280344 -16.145824 -20.694809 0 1435600 -20.69488 -20.69488 -0.27203786 0.19012394 0.19442672 -1.2006642 -20.69488 0 1435700 -20.694883 -20.694883 -0.2544935 -0.12066969 -0.76517768 0.12236688 -20.694883 0 1435800 -20.694884 -20.694884 -0.46257538 -0.095577519 -0.0069371028 -1.2852115 -20.694884 0 1435900 -20.694884 -20.694884 -0.09237702 -0.20760596 -0.034582831 -0.03494227 -20.694884 0 1436000 -20.694884 -20.694884 -0.00020679797 -0.00018360177 -0.0013710902 0.00093429803 -20.694884 0 1436030 -20.694884 -20.694884 -0.00037385543 -7.487264e-05 -0.00044588366 -0.00060080999 -20.694884 0 Loop time of 1.56723 on 1 procs for 540 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6944986503 -20.6948844379 -20.6948844379 Force two-norm initial, final = 0.10876 1.0032e-06 Force max component initial, final = 0.101466 7.65656e-07 Final line search alpha, max atom move = 1 7.65656e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2936 | 1.2936 | 1.2936 | 0.0 | 82.54 Neigh | 0.051091 | 0.051091 | 0.051091 | 0.0 | 3.26 Comm | 0.061644 | 0.061644 | 0.061644 | 0.0 | 3.93 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.04 Other | | 0.1602 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54255 ave 54255 max 54255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54255 Ave neighs/atom = 467.716 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 : 1436030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436030 -20.70277 -20.70277 -31.631832 16.664232 -19.987691 -91.572036 -20.70277 0 1436100 -20.703281 -20.703281 0.40543375 0.057836346 0.93430198 0.22416293 -20.703281 0 1436200 -20.703287 -20.703287 -0.0054644371 -0.024268695 0.0071810229 0.00069436047 -20.703287 0 1436300 -20.703287 -20.703287 0.0034508978 0.0044509466 0.0050718412 0.00082990575 -20.703287 0 1436400 -20.703287 -20.703287 -0.00065770685 -0.0010179533 0.00031774614 -0.0012729134 -20.703287 0 1436500 -20.703287 -20.703287 0.00013615547 -0.00057739963 -0.00039872979 0.0013845958 -20.703287 0 1436600 -20.703287 -20.703287 4.4929821e-05 0.00013239563 0.00010711781 -0.00010472398 -20.703287 0 1436700 -20.703287 -20.703287 -4.3886349e-05 -7.7834343e-06 -1.5449621e-05 -0.00010842599 -20.703287 0 1436736 -20.703287 -20.703287 -2.7345958e-08 -4.7312645e-06 4.7275636e-06 -7.8336945e-08 -20.703287 0 Loop time of 2.09386 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7027695911 -20.7032869495 -20.7032869495 Force two-norm initial, final = 0.125534 4.73673e-08 Force max component initial, final = 0.116663 1.00988e-08 Final line search alpha, max atom move = 0.5 5.04941e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7433 | 1.7433 | 1.7433 | 0.0 | 83.26 Neigh | 0.038956 | 0.038956 | 0.038956 | 0.0 | 1.86 Comm | 0.1069 | 0.1069 | 0.1069 | 0.0 | 5.11 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.04 Other | | 0.2037 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54281 ave 54281 max 54281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54281 Ave neighs/atom = 467.94 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 : 1436736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436736 -20.711731 -20.711731 -33.175665 19.812879 -23.199612 -96.140262 -20.711731 0 1436800 -20.712296 -20.712296 0.50693673 0.13425361 0.35982148 1.0267351 -20.712296 0 1436900 -20.712316 -20.712316 0.048401576 0.21746487 0.55994776 -0.63220791 -20.712316 0 1437000 -20.712317 -20.712317 0.15174998 -0.13406439 -0.68199642 1.2713108 -20.712317 0 1437100 -20.712318 -20.712318 -0.25454471 -0.2397758 -0.16805627 -0.35580206 -20.712318 0 1437200 -20.712318 -20.712318 0.00039831309 0.00089482628 0.0018612035 -0.0015610906 -20.712318 0 1437300 -20.712318 -20.712318 -1.0192626e-06 0.00022829018 2.5658729e-05 -0.0002570067 -20.712318 0 1437400 -20.712318 -20.712318 1.2256383e-06 9.6201245e-06 6.8911366e-06 -1.2834346e-05 -20.712318 0 1437439 -20.712318 -20.712318 5.8826166e-08 1.8393306e-08 -1.5400676e-08 1.7348587e-07 -20.712318 0 Loop time of 2.10344 on 1 procs for 703 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7117306238 -20.7123179447 -20.7123179447 Force two-norm initial, final = 0.13302 5.43517e-10 Force max component initial, final = 0.122446 2.20966e-10 Final line search alpha, max atom move = 1 2.20966e-10 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7468 | 1.7468 | 1.7468 | 0.0 | 83.05 Neigh | 0.066281 | 0.066281 | 0.066281 | 0.0 | 3.15 Comm | 0.070558 | 0.070558 | 0.070558 | 0.0 | 3.35 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.04 Other | | 0.2189 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54369 ave 54369 max 54369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54369 Ave neighs/atom = 468.698 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 : 1437439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437439 -20.720455 -20.720455 -31.564731 22.696675 -25.505426 -91.88544 -20.720455 0 1437500 -20.720981 -20.720981 1.0894703 0.93934802 1.3005306 1.0285324 -20.720981 0 1437600 -20.720994 -20.720994 -0.40322202 0.11160413 -0.81239037 -0.5088798 -20.720994 0 1437700 -20.720995 -20.720995 -0.2398484 -0.091440609 -0.50515276 -0.12295185 -20.720995 0 1437800 -20.720995 -20.720995 -0.83715382 1.1323915 -2.3218754 -1.3219775 -20.720995 0 1437900 -20.720995 -20.720995 0.056660091 0.14888257 0.035960558 -0.014862858 -20.720995 0 1438000 -20.720995 -20.720995 0.0041752255 0.0070030071 0.010953865 -0.0054311954 -20.720995 0 1438100 -20.720995 -20.720995 0.004806475 0.0083826426 0.0027406659 0.0032961165 -20.720995 0 1438200 -20.720995 -20.720995 0.00069780653 -0.006133755 0.0047699918 0.0034571827 -20.720995 0 1438300 -20.720995 -20.720995 -1.1694488e-06 -1.4238055e-06 -4.8652332e-07 -1.5980176e-06 -20.720995 0 1438388 -20.720995 -20.720995 1.1896605e-09 -7.49516e-09 -2.6818771e-08 3.7882912e-08 -20.720995 0 Loop time of 2.80256 on 1 procs for 949 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.720455127 -20.7209954704 -20.7209954704 Force two-norm initial, final = 0.129139 6.49234e-11 Force max component initial, final = 0.11699 4.82363e-11 Final line search alpha, max atom move = 1 4.82363e-11 Iterations, force evaluations = 949 1897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3811 | 2.3811 | 2.3811 | 0.0 | 84.96 Neigh | 0.088895 | 0.088895 | 0.088895 | 0.0 | 3.17 Comm | 0.11165 | 0.11165 | 0.11165 | 0.0 | 3.98 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.04 Other | | 0.2196 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54333 ave 54333 max 54333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54333 Ave neighs/atom = 468.388 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 : 1438388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438388 -20.727485 -20.727485 -24.790701 24.518278 -26.741028 -72.149354 -20.727485 0 1438400 -20.727769 -20.727769 -0.41047175 -3.151271 -0.90828955 2.8281452 -20.727769 0 1438500 -20.72783 -20.72783 0.11511015 -0.74390988 1.5213763 -0.43213602 -20.72783 0 1438600 -20.727831 -20.727831 0.0071088235 -0.05327025 0.088956212 -0.014359492 -20.727831 0 1438700 -20.727831 -20.727831 -0.0031783633 -0.00486081 -0.0032781307 -0.0013961493 -20.727831 0 1438715 -20.727831 -20.727831 0.00023317856 0.0015187438 -0.00090323964 8.4031524e-05 -20.727831 0 Loop time of 0.982522 on 1 procs for 327 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7274851348 -20.7278309366 -20.7278309366 Force two-norm initial, final = 0.106186 3.35323e-06 Force max component initial, final = 0.0918353 1.93233e-06 Final line search alpha, max atom move = 1 1.93233e-06 Iterations, force evaluations = 327 653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81503 | 0.81503 | 0.81503 | 0.0 | 82.95 Neigh | 0.018384 | 0.018384 | 0.018384 | 0.0 | 1.87 Comm | 0.05482 | 0.05482 | 0.05482 | 0.0 | 5.58 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.04 Other | | 0.09383 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54417 ave 54417 max 54417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54417 Ave neighs/atom = 469.112 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 : 1438715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438715 -20.73095 -20.73095 -11.647712 25.997245 -25.589567 -35.350814 -20.73095 0 1438800 -20.731043 -20.731043 -0.25904919 -0.27723086 0.27719392 -0.77711064 -20.731043 0 1438900 -20.731044 -20.731044 -0.27398733 -0.48846471 0.1131107 -0.446608 -20.731044 0 1439000 -20.731045 -20.731045 -0.30765882 -0.62010767 0.072046954 -0.37491575 -20.731045 0 1439100 -20.731046 -20.731046 0.029315445 0.0022948231 0.015854871 0.069796642 -20.731046 0 1439200 -20.731046 -20.731046 -0.025046918 0.0067728428 0.0072728632 -0.089186461 -20.731046 0 1439300 -20.731046 -20.731046 -0.010631379 -0.010392896 -0.010744529 -0.010756713 -20.731046 0 1439400 -20.731046 -20.731046 0.00019879875 -0.00029663321 -0.00013498929 0.0010280188 -20.731046 0 1439421 -20.731046 -20.731046 -1.294996e-06 -8.2458986e-05 7.5368585e-05 3.2054132e-06 -20.731046 0 Loop time of 2.0483 on 1 procs for 706 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7309503504 -20.7310457312 -20.7310457312 Force two-norm initial, final = 0.0661073 4.09392e-07 Force max component initial, final = 0.0449864 1.04905e-07 Final line search alpha, max atom move = 0.5 5.24525e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7811 | 1.7811 | 1.7811 | 0.0 | 86.95 Neigh | 0.026228 | 0.026228 | 0.026228 | 0.0 | 1.28 Comm | 0.052724 | 0.052724 | 0.052724 | 0.0 | 2.57 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.04 Other | | 0.1874 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54473 ave 54473 max 54473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54473 Ave neighs/atom = 469.595 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 : 1439421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439421 -20.729135 -20.729135 7.7610852 25.435226 -21.787243 19.635272 -20.729135 0 1439500 -20.729178 -20.729178 0.11710563 0.95926655 -0.45557649 -0.15237318 -20.729178 0 1439600 -20.729179 -20.729179 -0.04780816 -0.19255647 -0.28302704 0.33215903 -20.729179 0 1439700 -20.729179 -20.729179 0.025514204 -0.00094992009 0.069699053 0.00779348 -20.729179 0 1439800 -20.729179 -20.729179 -0.016628682 -0.02145826 -0.019074887 -0.0093528992 -20.729179 0 1439900 -20.729179 -20.729179 0.010445407 -0.017231393 0.039338671 0.0092289418 -20.729179 0 1440000 -20.729179 -20.729179 -0.0042746371 -0.0083122025 0.0041296059 -0.0086413148 -20.729179 0 1440100 -20.729179 -20.729179 0.0013569093 -0.00050115446 0.0074369592 -0.0028650769 -20.729179 0 1440200 -20.729179 -20.729179 0.00034724344 -0.0016461355 -0.0042173863 0.0069052521 -20.729179 0 1440300 -20.729179 -20.729179 -0.00031938885 -0.00058921007 -0.0005765627 0.00020760623 -20.729179 0 1440400 -20.729179 -20.729179 -3.7099493e-05 -3.2466974e-05 -3.0416782e-05 -4.8414722e-05 -20.729179 0 1440473 -20.729179 -20.729179 -1.3670614e-05 -5.0348682e-06 -5.3853932e-06 -3.0591581e-05 -20.729179 0 Loop time of 3.03436 on 1 procs for 1052 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7291351875 -20.7291793026 -20.7291793026 Force two-norm initial, final = 0.050332 4.04877e-08 Force max component initial, final = 0.0323649 3.89258e-08 Final line search alpha, max atom move = 1 3.89258e-08 Iterations, force evaluations = 1052 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5976 | 2.5976 | 2.5976 | 0.0 | 85.60 Neigh | 0.018407 | 0.018407 | 0.018407 | 0.0 | 0.61 Comm | 0.10328 | 0.10328 | 0.10328 | 0.0 | 3.40 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.04 Other | | 0.3137 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54488 ave 54488 max 54488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54488 Ave neighs/atom = 469.724 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 : 1440473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440473 -20.721521 -20.721521 29.871978 22.414772 -16.032738 83.2339 -20.721521 0 1440500 -20.721888 -20.721888 -1.0239295 -1.4723939 -0.75777623 -0.8416184 -20.721888 0 1440600 -20.721927 -20.721927 -1.113633 1.3341392 -2.3424749 -2.3325634 -20.721927 0 1440700 -20.721928 -20.721928 -0.19809473 -0.26413874 -0.20896752 -0.12117795 -20.721928 0 1440800 -20.721928 -20.721928 0.081809168 0.052443246 0.13139574 0.061588516 -20.721928 0 1440900 -20.721928 -20.721928 -0.016780463 -0.012977711 -0.010403894 -0.026959784 -20.721928 0 1440989 -20.721928 -20.721928 -0.0031141671 -0.0065525369 -0.0014450879 -0.0013448764 -20.721928 0 Loop time of 1.54103 on 1 procs for 516 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.721521161 -20.7219283921 -20.7219283921 Force two-norm initial, final = 0.11584 9.21342e-06 Force max component initial, final = 0.105917 8.33997e-06 Final line search alpha, max atom move = 1 8.33997e-06 Iterations, force evaluations = 516 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2871 | 1.2871 | 1.2871 | 0.0 | 83.52 Neigh | 0.064178 | 0.064178 | 0.064178 | 0.0 | 4.16 Comm | 0.056556 | 0.056556 | 0.056556 | 0.0 | 3.67 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.04 Other | | 0.1325 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54484 ave 54484 max 54484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54484 Ave neighs/atom = 469.69 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 : 1440989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440989 -20.709322 -20.709322 49.115603 16.556449 -9.4639761 140.25433 -20.709322 0 1441000 -20.710168 -20.710168 -2.159421 17.814677 -6.3550043 -17.937936 -20.710168 0 1441100 -20.710373 -20.710373 -0.97147394 0.94474329 -1.0211335 -2.8380316 -20.710373 0 1441200 -20.710375 -20.710375 0.11911951 0.20482007 0.0098391322 0.14269933 -20.710375 0 1441300 -20.710375 -20.710375 0.059545328 0.10654313 -0.00080057698 0.072893425 -20.710375 0 1441400 -20.710375 -20.710375 0.00051455722 0.0026803906 -0.0013010518 0.00016433286 -20.710375 0 1441500 -20.710375 -20.710375 -6.5632977e-05 0.00031223798 -0.00052287043 1.3733523e-05 -20.710375 0 1441542 -20.710375 -20.710375 0.00016429942 0.00028284733 -7.5396656e-06 0.00021759058 -20.710375 0 Loop time of 1.62678 on 1 procs for 553 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7093218779 -20.7103751531 -20.7103751531 Force two-norm initial, final = 0.18728 6.31582e-07 Force max component initial, final = 0.178519 3.60174e-07 Final line search alpha, max atom move = 1 3.60174e-07 Iterations, force evaluations = 553 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3515 | 1.3515 | 1.3515 | 0.0 | 83.08 Neigh | 0.07224 | 0.07224 | 0.07224 | 0.0 | 4.44 Comm | 0.045711 | 0.045711 | 0.045711 | 0.0 | 2.81 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.04 Other | | 0.1566 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54473 ave 54473 max 54473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54473 Ave neighs/atom = 469.595 Neighbor list builds = 37 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 : 1441542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441542 -20.694747 -20.694747 60.564283 8.713539 -4.1426268 177.12194 -20.694747 0 1441600 -20.696301 -20.696301 -2.1939509 -2.0548821 0.42689731 -4.9538678 -20.696301 0 1441700 -20.696349 -20.696349 -0.39225097 -0.61651259 0.74176546 -1.3020058 -20.696349 0 1441800 -20.696352 -20.696352 0.48314029 0.73530132 0.98695892 -0.27283936 -20.696352 0 1441900 -20.696352 -20.696352 0.019178413 0.031435649 0.0088972066 0.017202383 -20.696352 0 1442000 -20.696352 -20.696352 -0.0052040133 -0.0027827002 -0.0064624593 -0.0063668804 -20.696352 0 1442100 -20.696352 -20.696352 0.0051426111 0.0052046224 0.0053943652 0.0048288458 -20.696352 0 1442152 -20.696352 -20.696352 -0.00048413571 -0.00095925613 0.00015677595 -0.00064992696 -20.696352 0 Loop time of 1.8502 on 1 procs for 610 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6947468012 -20.6963519156 -20.6963519156 Force two-norm initial, final = 0.234751 1.65287e-06 Force max component initial, final = 0.225532 1.22216e-06 Final line search alpha, max atom move = 1 1.22216e-06 Iterations, force evaluations = 610 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5424 | 1.5424 | 1.5424 | 0.0 | 83.37 Neigh | 0.063576 | 0.063576 | 0.063576 | 0.0 | 3.44 Comm | 0.08431 | 0.08431 | 0.08431 | 0.0 | 4.56 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.03 Other | | 0.1591 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54477 ave 54477 max 54477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54477 Ave neighs/atom = 469.629 Neighbor list builds = 45 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442152 -20.679754 -20.679754 65.342114 2.2114223 0.085389267 193.72953 -20.679754 0 1442200 -20.681537 -20.681537 1.2342431 -0.28466424 -6.1181125 10.105506 -20.681537 0 1442300 -20.681599 -20.681599 0.13851635 -0.5864337 -0.075187761 1.0771705 -20.681599 0 1442400 -20.6816 -20.6816 -0.044452018 -0.11204493 -0.20801812 0.186707 -20.6816 0 1442500 -20.681601 -20.681601 -0.052712834 -0.019144414 -0.10367802 -0.035316065 -20.681601 0 1442600 -20.681601 -20.681601 -0.013215751 0.00052730513 -0.035916752 -0.0042578071 -20.681601 0 1442700 -20.681601 -20.681601 -1.0292679e-05 -0.00015284513 -4.3776727e-05 0.00016574382 -20.681601 0 1442800 -20.681601 -20.681601 -3.5873388e-07 -2.6815265e-07 -4.8808521e-07 -3.1996379e-07 -20.681601 0 1442858 -20.681601 -20.681601 -1.5522678e-10 -2.8064171e-09 1.7587849e-09 5.8195181e-10 -20.681601 0 Loop time of 2.10967 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6797537899 -20.6816005672 -20.6816005672 Force two-norm initial, final = 0.256235 1.97261e-10 Force max component initial, final = 0.246799 3.91836e-11 Final line search alpha, max atom move = 0.5 1.95918e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7483 | 1.7483 | 1.7483 | 0.0 | 82.87 Neigh | 0.092689 | 0.092689 | 0.092689 | 0.0 | 4.39 Comm | 0.056563 | 0.056563 | 0.056563 | 0.0 | 2.68 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.04 Other | | 0.2112 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54443 ave 54443 max 54443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54443 Ave neighs/atom = 469.336 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 : 1442858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442858 -20.665561 -20.665561 63.671567 -3.4979169 2.0499441 192.46267 -20.665561 0 1442900 -20.66727 -20.66727 0.66482585 -13.906795 12.548458 3.3528148 -20.66727 0 1443000 -20.667347 -20.667347 -0.18741468 -0.85159033 0.65299114 -0.36364486 -20.667347 0 1443100 -20.667348 -20.667348 -0.066427947 -0.30428698 -0.14709474 0.25209788 -20.667348 0 1443200 -20.667348 -20.667348 0.030747143 0.062290784 0.098503716 -0.068553071 -20.667348 0 1443300 -20.667348 -20.667348 -0.052394372 -0.087833922 -0.011792449 -0.057556745 -20.667348 0 1443400 -20.667348 -20.667348 -0.00019572462 0.00091344499 -0.0012424442 -0.0002581746 -20.667348 0 1443500 -20.667348 -20.667348 -2.5870151e-06 -4.3337576e-05 -1.8213143e-05 5.3789674e-05 -20.667348 0 1443564 -20.667348 -20.667348 -4.6168892e-09 1.0461199e-08 -1.6306381e-08 -8.0054855e-09 -20.667348 0 Loop time of 2.09504 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.665560793 -20.6673477919 -20.6673477919 Force two-norm initial, final = 0.254464 5.29015e-10 Force max component initial, final = 0.245317 1.53158e-10 Final line search alpha, max atom move = 0.5 7.65791e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7344 | 1.7344 | 1.7344 | 0.0 | 82.79 Neigh | 0.040959 | 0.040959 | 0.040959 | 0.0 | 1.96 Comm | 0.088509 | 0.088509 | 0.088509 | 0.0 | 4.22 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.04 Other | | 0.2302 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54426 ave 54426 max 54426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54426 Ave neighs/atom = 469.19 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443564 -20.652768 -20.652768 59.183119 -6.304957 3.0180353 180.83628 -20.652768 0 1443600 -20.654218 -20.654218 13.119594 9.4797992 20.58964 9.2893439 -20.654218 0 1443700 -20.654321 -20.654321 0.037527781 0.032039286 0.054021328 0.026522729 -20.654321 0 1443800 -20.654321 -20.654321 -0.0037064292 0.011314556 0.0026195382 -0.025053382 -20.654321 0 1443900 -20.654321 -20.654321 -0.0094918441 0.037939932 -0.061264597 -0.0051508679 -20.654321 0 1444000 -20.654321 -20.654321 0.00085722773 0.0013906618 -0.00012164427 0.0013026657 -20.654321 0 1444100 -20.654321 -20.654321 7.2121774e-05 -0.0001870975 0.0012140081 -0.00081054526 -20.654321 0 1444200 -20.654321 -20.654321 3.1391745e-06 3.4840585e-06 -3.4525704e-07 6.2787221e-06 -20.654321 0 1444233 -20.654321 -20.654321 -1.0137814e-05 -1.2057061e-05 -1.0316855e-05 -8.0395266e-06 -20.654321 0 Loop time of 2.00134 on 1 procs for 669 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6527678389 -20.6543214966 -20.6543214966 Force two-norm initial, final = 0.239015 2.282e-08 Force max component initial, final = 0.230624 1.53862e-08 Final line search alpha, max atom move = 1 1.53862e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5833 | 1.5833 | 1.5833 | 0.0 | 79.11 Neigh | 0.079357 | 0.079357 | 0.079357 | 0.0 | 3.97 Comm | 0.092458 | 0.092458 | 0.092458 | 0.0 | 4.62 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.04 Other | | 0.2453 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54380 ave 54380 max 54380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54380 Ave neighs/atom = 468.793 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 : 1444233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444233 -20.641631 -20.641631 51.96527 -8.6588377 3.5206463 161.034 -20.641631 0 1444300 -20.64285 -20.64285 -9.8502188 -15.426762 -5.8272247 -8.2966701 -20.64285 0 1444400 -20.642871 -20.642871 0.15104219 0.19001378 -0.020620819 0.28373362 -20.642871 0 1444500 -20.642871 -20.642871 0.010987083 0.0052543627 0.017891537 0.00981535 -20.642871 0 1444600 -20.642871 -20.642871 -0.0018572172 0.0047796842 -0.0085085436 -0.0018427921 -20.642871 0 1444700 -20.642871 -20.642871 -0.0016603727 -0.0029126757 -0.0023849438 0.00031650144 -20.642871 0 1444800 -20.642871 -20.642871 -0.00020830502 -9.6014262e-05 -5.9461219e-06 -0.00052295467 -20.642871 0 1444900 -20.642871 -20.642871 3.8934133e-05 3.2579752e-05 4.3110322e-05 4.1112325e-05 -20.642871 0 1445000 -20.642871 -20.642871 -1.1615481e-05 -9.6057058e-06 -1.2630111e-05 -1.2610626e-05 -20.642871 0 1445025 -20.642871 -20.642871 -1.1777938e-07 -9.06634e-08 -1.7044921e-07 -9.2225535e-08 -20.642871 0 Loop time of 2.30148 on 1 procs for 792 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6416314872 -20.642871214 -20.642871214 Force two-norm initial, final = 0.212993 1.13519e-09 Force max component initial, final = 0.205479 2.33881e-10 Final line search alpha, max atom move = 0.5 1.16941e-10 Iterations, force evaluations = 792 1581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8857 | 1.8857 | 1.8857 | 0.0 | 81.93 Neigh | 0.062535 | 0.062535 | 0.062535 | 0.0 | 2.72 Comm | 0.14235 | 0.14235 | 0.14235 | 0.0 | 6.18 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.04 Other | | 0.2099 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54310 ave 54310 max 54310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54310 Ave neighs/atom = 468.19 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445025 -20.6322 -20.6322 44.288012 -9.0506995 3.3692902 138.54545 -20.6322 0 1445100 -20.633111 -20.633111 -4.277954 -6.0619465 -2.5750186 -4.196897 -20.633111 0 1445200 -20.633124 -20.633124 0.56744251 0.36346228 0.62229058 0.71657466 -20.633124 0 1445300 -20.633124 -20.633124 0.022167163 0.17634954 -0.031587125 -0.078260922 -20.633124 0 1445400 -20.633124 -20.633124 0.020631496 0.019105471 0.052966476 -0.010177459 -20.633124 0 1445500 -20.633124 -20.633124 0.0067833744 0.0043988377 0.0058167985 0.010134487 -20.633124 0 1445600 -20.633124 -20.633124 0.00017874987 0.0001538473 0.00026375511 0.00011864721 -20.633124 0 1445700 -20.633124 -20.633124 3.7120844e-06 4.3952318e-06 2.9658798e-06 3.7751417e-06 -20.633124 0 1445749 -20.633124 -20.633124 3.5813606e-07 1.2888812e-07 1.3028507e-07 8.1523501e-07 -20.633124 0 Loop time of 2.12411 on 1 procs for 724 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6321996051 -20.6331238408 -20.6331238408 Force two-norm initial, final = 0.183335 1.19699e-09 Force max component initial, final = 0.176869 1.04074e-09 Final line search alpha, max atom move = 1 1.04074e-09 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7128 | 1.7128 | 1.7128 | 0.0 | 80.63 Neigh | 0.085318 | 0.085318 | 0.085318 | 0.0 | 4.02 Comm | 0.12901 | 0.12901 | 0.12901 | 0.0 | 6.07 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.04 Other | | 0.1961 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54246 ave 54246 max 54246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54246 Ave neighs/atom = 467.638 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 : 1445749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445749 -20.624436 -20.624436 35.913289 -9.5123009 2.6340733 114.61809 -20.624436 0 1445800 -20.625055 -20.625055 -0.24906669 -2.6519454 -2.7751976 4.679943 -20.625055 0 1445900 -20.625078 -20.625078 1.1088311 0.10010507 1.2012309 2.0251573 -20.625078 0 1446000 -20.625078 -20.625078 -0.10490744 -0.035977637 -0.21411133 -0.064633337 -20.625078 0 1446100 -20.625078 -20.625078 0.016655785 0.010855923 0.023887289 0.015224143 -20.625078 0 1446200 -20.625078 -20.625078 -0.00046910349 -0.00033345219 0.013422687 -0.014496546 -20.625078 0 1446205 -20.625078 -20.625078 0.0013523958 -0.0046660421 0.0027872902 0.0059359394 -20.625078 0 Loop time of 1.4186 on 1 procs for 456 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6244364459 -20.6250783745 -20.6250783745 Force two-norm initial, final = 0.151859 1.07592e-05 Force max component initial, final = 0.146386 7.58113e-06 Final line search alpha, max atom move = 1 7.58113e-06 Iterations, force evaluations = 456 911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1584 | 1.1584 | 1.1584 | 0.0 | 81.66 Neigh | 0.088321 | 0.088321 | 0.088321 | 0.0 | 6.23 Comm | 0.054068 | 0.054068 | 0.054068 | 0.0 | 3.81 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.05 Other | | 0.1169 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54250 ave 54250 max 54250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54250 Ave neighs/atom = 467.672 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 : 1446205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446205 -20.618271 -20.618271 28.527388 -8.1273208 2.1458215 91.563662 -20.618271 0 1446300 -20.618683 -20.618683 -0.006248027 0.056062607 -0.079713134 0.0049064451 -20.618683 0 1446400 -20.618684 -20.618684 0.10271425 0.11540148 0.25599001 -0.063248737 -20.618684 0 1446500 -20.618684 -20.618684 0.088015422 0.049913442 0.13384571 0.080287116 -20.618684 0 1446600 -20.618684 -20.618684 0.0019437172 0.0043647648 0.0067699072 -0.0053035203 -20.618684 0 1446700 -20.618684 -20.618684 0.00041835161 0.00063022475 0.00060469396 2.0136133e-05 -20.618684 0 1446701 -20.618684 -20.618684 -9.3060976e-05 -0.00097186483 -0.00062530118 0.0013179831 -20.618684 0 Loop time of 1.49531 on 1 procs for 496 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6182707017 -20.618684479 -20.618684479 Force two-norm initial, final = 0.121337 2.56417e-06 Force max component initial, final = 0.116983 1.68388e-06 Final line search alpha, max atom move = 1 1.68388e-06 Iterations, force evaluations = 496 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2448 | 1.2448 | 1.2448 | 0.0 | 83.25 Neigh | 0.038485 | 0.038485 | 0.038485 | 0.0 | 2.57 Comm | 0.029981 | 0.029981 | 0.029981 | 0.0 | 2.00 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.04 Other | | 0.1813 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54226 ave 54226 max 54226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54226 Ave neighs/atom = 467.466 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 : 1446701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446701 -20.61365 -20.61365 21.348612 -6.3348419 1.9027211 68.477957 -20.61365 0 1446800 -20.613885 -20.613885 -0.77483706 -0.32964868 -1.2237145 -0.77114798 -20.613885 0 1446900 -20.613886 -20.613886 -0.49870755 -0.56985038 -0.3927074 -0.53356487 -20.613886 0 1447000 -20.613886 -20.613886 -0.079982856 -0.1515453 -0.060639619 -0.027763647 -20.613886 0 1447100 -20.613886 -20.613886 -0.060455762 -0.032935074 -0.17787627 0.029444064 -20.613886 0 1447200 -20.613886 -20.613886 0.043416273 0.066446124 -0.027627311 0.091430007 -20.613886 0 1447300 -20.613886 -20.613886 -0.0025998152 0.0043735334 -0.0040676893 -0.0081052896 -20.613886 0 1447400 -20.613886 -20.613886 0.0048532053 0.004078266 0.0037924035 0.0066889464 -20.613886 0 1447500 -20.613886 -20.613886 0.00048434498 0.0021902255 0.0010860673 -0.0018232579 -20.613886 0 1447600 -20.613886 -20.613886 8.2168651e-05 -0.000507332 -0.00013120415 0.00088504211 -20.613886 0 1447616 -20.613886 -20.613886 -0.00023708026 0.00012961598 0.00029367795 -0.0011345347 -20.613886 0 Loop time of 2.62136 on 1 procs for 915 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.613649874 -20.6138863563 -20.6138863563 Force two-norm initial, final = 0.0907968 1.56199e-06 Force max component initial, final = 0.0875143 1.44993e-06 Final line search alpha, max atom move = 1 1.44993e-06 Iterations, force evaluations = 915 1829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2102 | 2.2102 | 2.2102 | 0.0 | 84.32 Neigh | 0.052509 | 0.052509 | 0.052509 | 0.0 | 2.00 Comm | 0.089524 | 0.089524 | 0.089524 | 0.0 | 3.42 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.04 Other | | 0.2679 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54217 ave 54217 max 54217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54217 Ave neighs/atom = 467.388 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 : 1447616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447616 -20.610516 -20.610516 14.284692 -4.9486332 1.3318258 46.470883 -20.610516 0 1447700 -20.610626 -20.610626 -0.28065972 0.16141094 -0.6269927 -0.37639739 -20.610626 0 1447800 -20.610627 -20.610627 0.012803019 -0.053572371 0.087728221 0.0042532061 -20.610627 0 1447900 -20.610627 -20.610627 0.044959567 0.076555977 0.0088584819 0.049464243 -20.610627 0 1448000 -20.610627 -20.610627 -0.0020660954 -0.00149684 -0.00195347 -0.0027479763 -20.610627 0 1448100 -20.610627 -20.610627 -0.00024887195 -0.001330979 -0.0011274037 0.0017117669 -20.610627 0 1448200 -20.610627 -20.610627 -4.496019e-06 -4.6086511e-06 -4.3851815e-06 -4.4942245e-06 -20.610627 0 1448300 -20.610627 -20.610627 -3.016261e-09 -2.3007602e-09 1.3915316e-08 -2.0663339e-08 -20.610627 0 1448400 -20.610627 -20.610627 -1.3015587e-08 -2.9642487e-08 -8.0829123e-09 -1.3213608e-09 -20.610627 0 1448500 -20.610627 -20.610627 2.70924e-09 7.8031171e-09 2.1948894e-09 -1.8702865e-09 -20.610627 0 1448528 -20.610627 -20.610627 2.1929501e-10 1.0873308e-10 3.3501072e-10 2.1414123e-10 -20.610627 0 Loop time of 2.60505 on 1 procs for 912 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6105161705 -20.6106271776 -20.6106271776 Force two-norm initial, final = 0.0616959 7.68299e-13 Force max component initial, final = 0.0594028 4.28297e-13 Final line search alpha, max atom move = 1 4.28297e-13 Iterations, force evaluations = 912 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3403 | 2.3403 | 2.3403 | 0.0 | 89.84 Neigh | 0.012746 | 0.012746 | 0.012746 | 0.0 | 0.49 Comm | 0.074674 | 0.074674 | 0.074674 | 0.0 | 2.87 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.04 Other | | 0.1761 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54225 ave 54225 max 54225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54225 Ave neighs/atom = 467.457 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 : 1448528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448528 -20.608832 -20.608832 7.829546 -2.2079326 0.58823056 25.10834 -20.608832 0 1448600 -20.608865 -20.608865 -0.20535241 -0.78952041 -1.04434 1.2178032 -20.608865 0 1448700 -20.608866 -20.608866 -0.080942221 0.13881208 -0.28151517 -0.10012357 -20.608866 0 1448800 -20.608866 -20.608866 -0.0035053728 0.0026432901 0.0035420061 -0.016701415 -20.608866 0 1448900 -20.608866 -20.608866 -0.00017292763 0.0010037073 0.0012460359 -0.0027685261 -20.608866 0 1448921 -20.608866 -20.608866 -4.3469728e-07 -4.80827e-06 -9.5574591e-07 4.4599241e-06 -20.608866 0 Loop time of 1.13132 on 1 procs for 393 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.608831758 -20.6088657306 -20.6088657306 Force two-norm initial, final = 0.0333026 2.67821e-07 Force max component initial, final = 0.0321005 6.88527e-08 Final line search alpha, max atom move = 0.5 3.44264e-08 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88433 | 0.88433 | 0.88433 | 0.0 | 78.17 Neigh | 0.047074 | 0.047074 | 0.047074 | 0.0 | 4.16 Comm | 0.060922 | 0.060922 | 0.060922 | 0.0 | 5.39 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.04 Other | | 0.1385 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54195 ave 54195 max 54195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54195 Ave neighs/atom = 467.198 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 : 1448921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448921 -20.608573 -20.608573 1.6766979 0.39765588 0.1885596 4.4438782 -20.608573 0 1449000 -20.608576 -20.608576 -0.002435311 0.14225415 -0.057490241 -0.092069844 -20.608576 0 1449100 -20.608576 -20.608576 0.010421022 -0.0029281184 0.0049523718 0.029238812 -20.608576 0 1449200 -20.608576 -20.608576 0.0055298839 0.013208493 0.003893135 -0.00051197627 -20.608576 0 1449300 -20.608576 -20.608576 3.05827e-05 -0.00019537999 -0.00023316601 0.0005202941 -20.608576 0 1449323 -20.608576 -20.608576 0.00041597098 0.0016182566 0.0012685541 -0.0016388978 -20.608576 0 Loop time of 1.12981 on 1 procs for 402 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6085728814 -20.6085756171 -20.6085756171 Force two-norm initial, final = 0.00616582 3.43659e-06 Force max component initial, final = 0.00568188 2.09548e-06 Final line search alpha, max atom move = 1 2.09548e-06 Iterations, force evaluations = 402 803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93169 | 0.93169 | 0.93169 | 0.0 | 82.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032814 | 0.032814 | 0.032814 | 0.0 | 2.90 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.04 Other | | 0.1648 | | | 14.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54200 ave 54200 max 54200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54200 Ave neighs/atom = 467.241 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 : 1449323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449323 -20.609738 -20.609738 -4.8897878 1.4613697 -0.033728265 -16.097005 -20.609738 0 1449400 -20.609753 -20.609753 0.42626779 1.3741804 0.24318228 -0.33855936 -20.609753 0 1449500 -20.609754 -20.609754 -0.25126917 -0.36359114 0.15230941 -0.54252577 -20.609754 0 1449600 -20.609754 -20.609754 -0.18092427 -0.17947814 -0.20376342 -0.15953126 -20.609754 0 1449700 -20.609754 -20.609754 -0.076213589 -0.13602788 0.033367844 -0.12598073 -20.609754 0 1449800 -20.609754 -20.609754 -0.053367729 -0.038949438 -0.06503789 -0.056115858 -20.609754 0 1449900 -20.609754 -20.609754 -0.0084137996 -0.0098419937 -0.0079041969 -0.0074952081 -20.609754 0 1450000 -20.609754 -20.609754 -0.0021593469 -0.001757355 -0.0025368866 -0.0021837991 -20.609754 0 1450029 -20.609754 -20.609754 -1.3604943e-05 -6.0582735e-07 -5.1781241e-05 1.157224e-05 -20.609754 0 Loop time of 2.14345 on 1 procs for 706 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6097384888 -20.6097539813 -20.6097539813 Force two-norm initial, final = 0.0213944 1.04871e-06 Force max component initial, final = 0.0205818 1.96887e-07 Final line search alpha, max atom move = 0.5 9.84436e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7515 | 1.7515 | 1.7515 | 0.0 | 81.71 Neigh | 0.022333 | 0.022333 | 0.022333 | 0.0 | 1.04 Comm | 0.086008 | 0.086008 | 0.086008 | 0.0 | 4.01 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.04 Other | | 0.2826 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54175 ave 54175 max 54175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54175 Ave neighs/atom = 467.026 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 : 1450029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450029 -20.612342 -20.612342 -10.801475 3.7811762 -0.4249018 -35.760699 -20.612342 0 1450100 -20.612412 -20.612412 -0.28313693 -0.21729525 -0.48669728 -0.14541826 -20.612412 0 1450200 -20.612413 -20.612413 -0.26454599 -0.33357951 -0.24261828 -0.2174402 -20.612413 0 1450300 -20.612413 -20.612413 -0.21160517 -0.17098969 -0.21700318 -0.24682264 -20.612413 0 1450400 -20.612413 -20.612413 0.14392539 0.11625949 0.31590435 -0.00038765374 -20.612413 0 1450500 -20.612413 -20.612413 2.4190069e-05 0.0006977371 -9.0972526e-06 -0.00061606964 -20.612413 0 1450600 -20.612413 -20.612413 -1.3905168e-06 -8.8252407e-07 -2.1603562e-06 -1.1286702e-06 -20.612413 0 1450700 -20.612413 -20.612413 1.9093011e-09 -2.3919748e-07 -7.0246827e-08 3.1517221e-07 -20.612413 0 1450711 -20.612413 -20.612413 -1.0602634e-08 4.3507263e-10 -1.7505947e-08 -1.4737029e-08 -20.612413 0 Loop time of 1.93093 on 1 procs for 682 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6123415228 -20.6124130284 -20.6124130284 Force two-norm initial, final = 0.0474675 3.21906e-11 Force max component initial, final = 0.0457214 2.23795e-11 Final line search alpha, max atom move = 1 2.23795e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5822 | 1.5822 | 1.5822 | 0.0 | 81.94 Neigh | 0.02332 | 0.02332 | 0.02332 | 0.0 | 1.21 Comm | 0.12848 | 0.12848 | 0.12848 | 0.0 | 6.65 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.04 Other | | 0.196 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54188 ave 54188 max 54188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54188 Ave neighs/atom = 467.138 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 : 1450711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450711 -20.616416 -20.616416 -17.15821 5.0363769 -1.3156335 -55.195373 -20.616416 0 1450800 -20.616587 -20.616587 -0.33874546 -0.59083952 0.30573101 -0.73112788 -20.616587 0 1450900 -20.616587 -20.616587 -0.056738418 -0.15572088 -0.0097132445 -0.004781133 -20.616587 0 1451000 -20.616587 -20.616587 -0.00054885627 -0.0014925991 1.3866776e-05 -0.00016783645 -20.616587 0 1451066 -20.616587 -20.616587 1.2884276e-07 3.3613369e-06 -2.512338e-05 2.2148571e-05 -20.616587 0 Loop time of 1.05208 on 1 procs for 355 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6164158446 -20.6165867253 -20.6165867253 Force two-norm initial, final = 0.0731517 4.48995e-07 Force max component initial, final = 0.0705606 1.03593e-07 Final line search alpha, max atom move = 0.5 5.17967e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8769 | 0.8769 | 0.8769 | 0.0 | 83.35 Neigh | 0.01404 | 0.01404 | 0.01404 | 0.0 | 1.33 Comm | 0.078104 | 0.078104 | 0.078104 | 0.0 | 7.42 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.04 Other | | 0.08256 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54204 ave 54204 max 54204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54204 Ave neighs/atom = 467.276 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 : 1451066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451066 -20.622013 -20.622013 -23.403945 6.0566093 -1.9217868 -74.346658 -20.622013 0 1451100 -20.622307 -20.622307 2.2286489 -0.42890625 2.2614908 4.8533623 -20.622307 0 1451200 -20.622327 -20.622327 0.0080638536 -0.038517789 0.1820199 -0.11931055 -20.622327 0 1451300 -20.622327 -20.622327 0.12324093 0.04516056 0.14240288 0.18215934 -20.622327 0 1451400 -20.622327 -20.622327 0.029222591 -0.0022102632 -0.016870173 0.10674821 -20.622327 0 1451500 -20.622327 -20.622327 -0.00180752 -0.0016556159 -0.0021366121 -0.0016303319 -20.622327 0 1451600 -20.622327 -20.622327 0.00022102821 0.00035779021 9.1065439e-05 0.00021422898 -20.622327 0 1451618 -20.622327 -20.622327 4.4079011e-05 2.5666321e-05 9.7783538e-07 0.00010559288 -20.622327 0 Loop time of 1.70293 on 1 procs for 552 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6220129281 -20.6223269307 -20.6223269307 Force two-norm initial, final = 0.0984423 2.26537e-07 Force max component initial, final = 0.0950245 1.34961e-07 Final line search alpha, max atom move = 0.5 6.74804e-08 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4494 | 1.4494 | 1.4494 | 0.0 | 85.11 Neigh | 0.063483 | 0.063483 | 0.063483 | 0.0 | 3.73 Comm | 0.043269 | 0.043269 | 0.043269 | 0.0 | 2.54 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.04 Other | | 0.1459 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54229 ave 54229 max 54229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54229 Ave neighs/atom = 467.491 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 : 1451618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451618 -20.629193 -20.629193 -29.279524 7.2558742 -2.4442503 -92.650196 -20.629193 0 1451700 -20.629689 -20.629689 -0.33598684 -0.35162446 -0.20068173 -0.45565433 -20.629689 0 1451800 -20.629692 -20.629692 -0.087742544 -0.083876902 0.0079569791 -0.18730771 -20.629692 0 1451900 -20.629692 -20.629692 -0.016837156 0.0035006995 -0.11165862 0.057646451 -20.629692 0 1452000 -20.629692 -20.629692 -0.014133543 -0.015329701 -0.0078769799 -0.01919395 -20.629692 0 1452100 -20.629692 -20.629692 0.0014426584 0.0079176364 0.0012033794 -0.0047930405 -20.629692 0 1452200 -20.629692 -20.629692 0.0036412451 0.0051388078 0.0024890082 0.0032959193 -20.629692 0 1452300 -20.629692 -20.629692 0.00038856266 -0.00088778577 -0.00070327326 0.002756747 -20.629692 0 1452327 -20.629692 -20.629692 6.3603425e-06 -8.6713724e-05 -5.7963295e-05 0.00016375805 -20.629692 0 Loop time of 2.06385 on 1 procs for 709 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6291933195 -20.6296920336 -20.6296920336 Force two-norm initial, final = 0.122676 7.7671e-07 Force max component initial, final = 0.118387 2.09248e-07 Final line search alpha, max atom move = 0.5 1.04624e-07 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8542 | 1.8542 | 1.8542 | 0.0 | 89.84 Neigh | 0.024684 | 0.024684 | 0.024684 | 0.0 | 1.20 Comm | 0.049494 | 0.049494 | 0.049494 | 0.0 | 2.40 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.04 Other | | 0.1345 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54256 ave 54256 max 54256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54256 Ave neighs/atom = 467.724 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 : 1452327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452327 -20.638015 -20.638015 -35.395816 7.4235386 -2.8611732 -110.74981 -20.638015 0 1452400 -20.638725 -20.638725 0.25660345 -0.7814272 -0.53587579 2.0871133 -20.638725 0 1452500 -20.638739 -20.638739 -0.044264539 0.20009425 -0.15823156 -0.17465631 -20.638739 0 1452600 -20.63874 -20.63874 0.0057451593 0.0038894666 -0.0052677365 0.018613748 -20.63874 0 1452700 -20.63874 -20.63874 -0.00071807771 -0.0036185701 0.00079447573 0.00066986122 -20.63874 0 1452800 -20.63874 -20.63874 0.00051410025 0.00021699407 0.0010115096 0.00031379705 -20.63874 0 1452900 -20.63874 -20.63874 -6.1119049e-06 -8.8419338e-06 -5.5775018e-07 -8.9360306e-06 -20.63874 0 1453000 -20.63874 -20.63874 1.9172037e-08 -6.5700947e-08 5.0534976e-08 7.2682082e-08 -20.63874 0 1453100 -20.63874 -20.63874 -3.6008427e-10 -1.6523589e-09 8.265571e-10 -2.54451e-10 -20.63874 0 1453142 -20.63874 -20.63874 1.7039202e-10 2.9485843e-10 2.1655352e-10 -2.3590178e-13 -20.63874 0 Loop time of 2.43136 on 1 procs for 815 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6380147455 -20.6387398251 -20.6387398251 Force two-norm initial, final = 0.146525 6.61396e-13 Force max component initial, final = 0.141467 3.76471e-13 Final line search alpha, max atom move = 1 3.76471e-13 Iterations, force evaluations = 815 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9764 | 1.9764 | 1.9764 | 0.0 | 81.29 Neigh | 0.093175 | 0.093175 | 0.093175 | 0.0 | 3.83 Comm | 0.10428 | 0.10428 | 0.10428 | 0.0 | 4.29 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.04 Other | | 0.2564 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54278 ave 54278 max 54278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54278 Ave neighs/atom = 467.914 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 : 1453142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453142 -20.648511 -20.648511 -41.100478 7.1130448 -3.1301718 -127.28431 -20.648511 0 1453200 -20.649461 -20.649461 -0.22895771 -2.235468 1.6392124 -0.090617531 -20.649461 0 1453300 -20.649493 -20.649493 0.39965255 0.28695326 0.13152012 0.78048426 -20.649493 0 1453400 -20.649493 -20.649493 -0.078347466 -0.29240259 -0.08424138 0.14160157 -20.649493 0 1453500 -20.649493 -20.649493 0.0028502973 0.10274024 -0.13770119 0.043511841 -20.649493 0 1453600 -20.649493 -20.649493 0.00042625427 0.00047496692 0.00053604753 0.00026774836 -20.649493 0 1453700 -20.649493 -20.649493 -6.3298515e-05 -0.00012921565 -0.00010299525 4.2315355e-05 -20.649493 0 1453800 -20.649493 -20.649493 1.0546447e-07 1.681412e-05 -2.6534343e-06 -1.3844293e-05 -20.649493 0 1453848 -20.649493 -20.649493 -5.7610163e-09 -6.836075e-09 1.1768044e-08 -2.2215018e-08 -20.649493 0 Loop time of 2.13181 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6485107448 -20.6494934911 -20.6494934911 Force two-norm initial, final = 0.168334 5.57289e-10 Force max component initial, final = 0.162523 1.58033e-10 Final line search alpha, max atom move = 0.5 7.90167e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7705 | 1.7705 | 1.7705 | 0.0 | 83.05 Neigh | 0.068982 | 0.068982 | 0.068982 | 0.0 | 3.24 Comm | 0.079856 | 0.079856 | 0.079856 | 0.0 | 3.75 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.04 Other | | 0.2115 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54324 ave 54324 max 54324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54324 Ave neighs/atom = 468.31 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 : 1453848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453848 -20.660645 -20.660645 -46.06295 6.0760328 -2.6165675 -141.64831 -20.660645 0 1453900 -20.661825 -20.661825 7.4676204 5.5628715 4.2396717 12.600318 -20.661825 0 1454000 -20.661891 -20.661891 -0.090931206 -0.01189675 0.73885886 -0.99975573 -20.661891 0 1454100 -20.661892 -20.661892 0.24845272 0.047896183 0.27138142 0.42608055 -20.661892 0 1454200 -20.661892 -20.661892 -0.19637305 -0.12435359 -0.24608699 -0.21867858 -20.661892 0 1454300 -20.661892 -20.661892 -0.0011728791 0.029451457 -0.019194329 -0.013775765 -20.661892 0 1454400 -20.661892 -20.661892 -0.001169783 -0.001786787 -0.00060960005 -0.0011129619 -20.661892 0 1454500 -20.661892 -20.661892 8.929472e-06 3.2731588e-05 -4.1893741e-05 3.5950569e-05 -20.661892 0 1454554 -20.661892 -20.661892 -7.7406297e-08 -2.1731617e-06 3.2935944e-07 1.6115834e-06 -20.661892 0 Loop time of 2.07394 on 1 procs for 706 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6606451221 -20.6618918666 -20.6618918666 Force two-norm initial, final = 0.18726 6.62141e-08 Force max component initial, final = 0.180779 1.55691e-08 Final line search alpha, max atom move = 0.5 7.78457e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6699 | 1.6699 | 1.6699 | 0.0 | 80.52 Neigh | 0.10975 | 0.10975 | 0.10975 | 0.0 | 5.29 Comm | 0.13142 | 0.13142 | 0.13142 | 0.0 | 6.34 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.04 Other | | 0.1619 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54334 ave 54334 max 54334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54334 Ave neighs/atom = 468.397 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454554 -20.674207 -20.674207 -50.444429 3.8624443 -1.9427497 -153.25298 -20.674207 0 1454600 -20.675617 -20.675617 1.1515137 -0.81761284 6.4489442 -2.1767903 -20.675617 0 1454700 -20.675685 -20.675685 0.026497816 0.041748898 0.14802072 -0.11027617 -20.675685 0 1454800 -20.675686 -20.675686 0.18336376 -0.0053260954 0.04836131 0.50705605 -20.675686 0 1454900 -20.675686 -20.675686 -0.00063174122 -0.0095935011 -0.0059651834 0.013663461 -20.675686 0 1454948 -20.675686 -20.675686 3.4335313e-05 0.00018280637 -0.00014480399 6.5003549e-05 -20.675686 0 Loop time of 1.20708 on 1 procs for 394 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6742074218 -20.6756860165 -20.6756860165 Force two-norm initial, final = 0.202476 1.70875e-06 Force max component initial, final = 0.19549 3.71377e-07 Final line search alpha, max atom move = 0.5 1.85688e-07 Iterations, force evaluations = 394 787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0115 | 1.0115 | 1.0115 | 0.0 | 83.79 Neigh | 0.057223 | 0.057223 | 0.057223 | 0.0 | 4.74 Comm | 0.028265 | 0.028265 | 0.028265 | 0.0 | 2.34 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.04 Other | | 0.1096 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54413 ave 54413 max 54413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54413 Ave neighs/atom = 469.078 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 : 1454948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454948 -20.688724 -20.688724 -52.530994 0.38162068 -0.78524973 -157.18935 -20.688724 0 1455000 -20.690253 -20.690253 6.2345097 9.7811288 -1.3450652 10.267465 -20.690253 0 1455100 -20.690318 -20.690318 0.072632031 0.16700956 0.18895057 -0.13806404 -20.690318 0 1455200 -20.690318 -20.690318 0.0054300675 -0.18886193 0.10636867 0.098783457 -20.690318 0 1455285 -20.690318 -20.690318 -4.5206309e-05 -0.00031140298 6.6603834e-05 0.00010918022 -20.690318 0 Loop time of 1.05731 on 1 procs for 337 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6887239257 -20.6903183609 -20.6903183609 Force two-norm initial, final = 0.207752 5.8237e-07 Force max component initial, final = 0.200402 3.96746e-07 Final line search alpha, max atom move = 1 3.96746e-07 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84672 | 0.84672 | 0.84672 | 0.0 | 80.08 Neigh | 0.085914 | 0.085914 | 0.085914 | 0.0 | 8.13 Comm | 0.027889 | 0.027889 | 0.027889 | 0.0 | 2.64 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.04 Other | | 0.09635 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 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 : 1455285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455285 -20.703264 -20.703264 -51.478726 -4.5340266 1.8261638 -151.72832 -20.703264 0 1455300 -20.704521 -20.704521 8.5595645 36.402262 -31.55301 20.829441 -20.704521 0 1455400 -20.704771 -20.704771 -0.058326353 0.25750755 -0.54506845 0.11258184 -20.704771 0 1455500 -20.704773 -20.704773 -0.23643304 -0.18632615 -0.29022634 -0.23274661 -20.704773 0 1455600 -20.704774 -20.704774 -0.095766355 0.067643504 -0.0046218033 -0.35032077 -20.704774 0 1455700 -20.704774 -20.704774 0.043632135 0.081644716 0.076917676 -0.027665987 -20.704774 0 1455800 -20.704774 -20.704774 6.6978351e-06 6.3460707e-05 -0.00011523316 7.186596e-05 -20.704774 0 1455857 -20.704774 -20.704774 6.1270849e-06 1.2968101e-05 -1.7036558e-05 2.2449712e-05 -20.704774 0 Loop time of 1.69569 on 1 procs for 572 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7032644173 -20.7047738096 -20.7047738096 Force two-norm initial, final = 0.200739 6.37157e-08 Force max component initial, final = 0.193334 2.8608e-08 Final line search alpha, max atom move = 0.5 1.4304e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4422 | 1.4422 | 1.4422 | 0.0 | 85.05 Neigh | 0.044128 | 0.044128 | 0.044128 | 0.0 | 2.60 Comm | 0.047343 | 0.047343 | 0.047343 | 0.0 | 2.79 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.03 Other | | 0.1613 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54517 ave 54517 max 54517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54517 Ave neighs/atom = 469.974 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 : 1455857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455857 -20.71635 -20.71635 -46.08639 -11.355229 5.4775784 -132.38152 -20.71635 0 1455900 -20.717429 -20.717429 -5.5916631 3.0687866 -11.725054 -8.1187223 -20.717429 0 1456000 -20.717498 -20.717498 0.43395622 1.2463129 0.53765155 -0.48209581 -20.717498 0 1456100 -20.717499 -20.717499 0.29868524 0.2032549 0.50283873 0.18996209 -20.717499 0 1456200 -20.7175 -20.7175 0.064577291 0.018501327 0.039604829 0.13562572 -20.7175 0 1456300 -20.7175 -20.7175 -0.0057009427 0.000181046 -0.013422387 -0.0038614871 -20.7175 0 1456400 -20.7175 -20.7175 -0.00010115788 -0.00010980731 -0.00010896201 -8.4704327e-05 -20.7175 0 1456500 -20.7175 -20.7175 -1.435198e-05 -3.2095182e-08 -1.4916594e-05 -2.8107251e-05 -20.7175 0 1456563 -20.7175 -20.7175 6.6024934e-10 5.4061763e-08 -3.7625016e-08 -1.4455999e-08 -20.7175 0 Loop time of 2.14717 on 1 procs for 706 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7163495175 -20.7174998687 -20.7174998687 Force two-norm initial, final = 0.175877 4.48997e-09 Force max component initial, final = 0.168595 1.06843e-09 Final line search alpha, max atom move = 0.5 5.34217e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8253 | 1.8253 | 1.8253 | 0.0 | 85.01 Neigh | 0.069123 | 0.069123 | 0.069123 | 0.0 | 3.22 Comm | 0.072344 | 0.072344 | 0.072344 | 0.0 | 3.37 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.03 Other | | 0.1795 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54570 ave 54570 max 54570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54570 Ave neighs/atom = 470.431 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 : 1456563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456563 -20.726029 -20.726029 -33.624079 -17.506559 11.767649 -95.133326 -20.726029 0 1456600 -20.726593 -20.726593 4.0025977 13.574278 -0.49794679 -1.0685382 -20.726593 0 1456700 -20.726625 -20.726625 0.0097845802 -0.22129529 0.035249687 0.21539935 -20.726625 0 1456800 -20.726625 -20.726625 -0.0031489476 -0.040825449 -0.0068891255 0.038267731 -20.726625 0 1456900 -20.726625 -20.726625 0.0083254282 0.085183758 0.088991373 -0.14919885 -20.726625 0 1457000 -20.726625 -20.726625 0.017354069 0.010317012 0.013785858 0.027959336 -20.726625 0 1457100 -20.726625 -20.726625 0.006341764 -0.001295627 0.010335778 0.0099851411 -20.726625 0 1457200 -20.726625 -20.726625 0.0022767155 0.0015164399 0.0051799142 0.0001337924 -20.726625 0 1457300 -20.726625 -20.726625 0.00043556872 0.00019903835 0.00068603293 0.00042163487 -20.726625 0 1457400 -20.726625 -20.726625 -4.3795225e-05 -9.0923063e-05 -3.1518034e-06 -3.7310809e-05 -20.726625 0 1457500 -20.726625 -20.726625 2.0575063e-06 -4.6532901e-06 9.6032402e-06 1.2225689e-06 -20.726625 0 1457600 -20.726625 -20.726625 6.0263408e-08 -1.0483701e-07 1.9973073e-07 8.5896507e-08 -20.726625 0 1457700 -20.726625 -20.726625 -8.5263413e-08 -7.4562584e-08 -2.1383565e-07 3.2607999e-08 -20.726625 0 1457800 -20.726625 -20.726625 3.1634261e-08 9.7511322e-08 -3.1085055e-08 2.8476517e-08 -20.726625 0 1457900 -20.726625 -20.726625 2.4403886e-08 4.0169742e-08 4.0127131e-09 2.9029201e-08 -20.726625 0 1457963 -20.726625 -20.726625 1.9631368e-09 1.2063297e-09 2.9750901e-09 1.7079905e-09 -20.726625 0 Loop time of 3.90098 on 1 procs for 1400 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7260292422 -20.7266252022 -20.7266252022 Force two-norm initial, final = 0.128819 5.48629e-12 Force max component initial, final = 0.121105 3.78592e-12 Final line search alpha, max atom move = 1 3.78592e-12 Iterations, force evaluations = 1400 2797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3311 | 3.3311 | 3.3311 | 0.0 | 85.39 Neigh | 0.06425 | 0.06425 | 0.06425 | 0.0 | 1.65 Comm | 0.099991 | 0.099991 | 0.099991 | 0.0 | 2.56 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.01 Modify | 0.00157 | 0.00157 | 0.00157 | 0.0 | 0.04 Other | | 0.4037 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54578 ave 54578 max 54578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54578 Ave neighs/atom = 470.5 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 : 1457963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457963 -20.730535 -20.730535 -15.572297 -23.266031 18.692663 -42.143522 -20.730535 0 1458000 -20.730651 -20.730651 1.1754373 -5.302693 4.528687 4.3003179 -20.730651 0 1458100 -20.730664 -20.730664 0.36407473 0.77411348 1.8264905 -1.5083798 -20.730664 0 1458200 -20.730666 -20.730666 0.19819248 0.25986871 -0.32007564 0.65478436 -20.730666 0 1458300 -20.730666 -20.730666 0.092117917 -0.099441606 0.54160057 -0.16580521 -20.730666 0 1458400 -20.730666 -20.730666 0.038599256 -0.28970472 -0.038540123 0.44404261 -20.730666 0 1458488 -20.730667 -20.730667 -6.2658745e-05 3.7711475e-05 -2.2008744e-05 -0.00020367897 -20.730667 0 Loop time of 1.00935 on 1 procs for 525 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7305352139 -20.7306665056 -20.7306665056 Force two-norm initial, final = 0.0677737 5.58165e-07 Force max component initial, final = 0.0536327 2.59213e-07 Final line search alpha, max atom move = 0.5 1.29607e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85991 | 0.85991 | 0.85991 | 0.0 | 85.19 Neigh | 0.021811 | 0.021811 | 0.021811 | 0.0 | 2.16 Comm | 0.028097 | 0.028097 | 0.028097 | 0.0 | 2.78 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.05 Other | | 0.09886 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54538 ave 54538 max 54538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54538 Ave neighs/atom = 470.155 Neighbor list builds = 23 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 : 1458488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458488 -20.729319 -20.729319 4.2498318 -27.684768 25.058256 15.376006 -20.729319 0 1458500 -20.729348 -20.729348 -0.37850077 -0.16292491 -0.14101794 -0.83155946 -20.729348 0 1458600 -20.729353 -20.729353 -0.44066008 0.30396677 -0.80043358 -0.82551343 -20.729353 0 1458700 -20.729353 -20.729353 -0.17857431 -0.60986826 0.067802516 0.0063428002 -20.729353 0 1458800 -20.729353 -20.729353 -0.043734179 -0.26313714 -0.041131887 0.17306649 -20.729353 0 1458900 -20.729354 -20.729354 -0.010279046 -0.013886124 -0.01767553 0.00072451561 -20.729354 0 1459000 -20.729354 -20.729354 -0.0001653676 -0.00025613283 -0.00039582982 0.00015585984 -20.729354 0 1459100 -20.729354 -20.729354 5.0260856e-05 -9.0180117e-05 -1.3108151e-05 0.00025407084 -20.729354 0 1459195 -20.729354 -20.729354 6.0570648e-09 2.2298122e-08 -5.8977016e-08 5.4850088e-08 -20.729354 0 Loop time of 1.40973 on 1 procs for 707 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7293190038 -20.7293535039 -20.7293535039 Force two-norm initial, final = 0.0520339 5.68035e-09 Force max component initial, final = 0.0352276 1.21576e-09 Final line search alpha, max atom move = 0.5 6.07882e-10 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1993 | 1.1993 | 1.1993 | 0.0 | 85.07 Neigh | 0.0044997 | 0.0044997 | 0.0044997 | 0.0 | 0.32 Comm | 0.036111 | 0.036111 | 0.036111 | 0.0 | 2.56 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.05 Other | | 0.1689 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54535 ave 54535 max 54535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54535 Ave neighs/atom = 470.129 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 : 1459195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459195 -20.723507 -20.723507 22.280661 -27.35103 28.921435 65.271576 -20.723507 0 1459200 -20.723662 -20.723662 -48.059163 -80.137762 -2.352573 -61.687153 -20.723662 0 1459300 -20.72376 -20.72376 -0.71404136 0.064886146 -0.23267682 -1.9743334 -20.72376 0 1459400 -20.723763 -20.723763 -0.53042905 -0.70111078 -0.57356505 -0.31661133 -20.723763 0 1459500 -20.723763 -20.723763 -0.068896829 0.11984879 0.17034778 -0.49688706 -20.723763 0 1459600 -20.723763 -20.723763 0.011728096 0.012660727 0.0094174947 0.013106067 -20.723763 0 1459700 -20.723763 -20.723763 9.6752703e-05 0.00021574892 0.00032265896 -0.00024814977 -20.723763 0 1459711 -20.723763 -20.723763 -0.00022227546 0.00020590585 -0.0005095511 -0.00036318113 -20.723763 0 Loop time of 0.828385 on 1 procs for 516 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7235074445 -20.7237632864 -20.7237632864 Force two-norm initial, final = 0.100268 1.0107e-06 Force max component initial, final = 0.0830579 6.48425e-07 Final line search alpha, max atom move = 1 6.48425e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70459 | 0.70459 | 0.70459 | 0.0 | 85.06 Neigh | 0.020238 | 0.020238 | 0.020238 | 0.0 | 2.44 Comm | 0.027196 | 0.027196 | 0.027196 | 0.0 | 3.28 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.07 Other | | 0.07567 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54433 ave 54433 max 54433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54433 Ave neighs/atom = 469.25 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 : 1459711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459711 -20.715128 -20.715128 33.016594 -26.722574 29.745688 96.026669 -20.715128 0 1459800 -20.715637 -20.715637 3.2560592 3.4614283 5.3344086 0.97234069 -20.715637 0 1459900 -20.715643 -20.715643 0.32894844 1.295469 -2.2309434 1.9223197 -20.715643 0 1460000 -20.715645 -20.715645 -0.28189554 -0.57617555 -0.32180328 0.0522922 -20.715645 0 1460100 -20.715645 -20.715645 0.17749997 0.1672318 0.13736026 0.22790786 -20.715645 0 1460200 -20.715645 -20.715645 0.001883701 0.004020791 0.00071380948 0.00091650252 -20.715645 0 1460247 -20.715645 -20.715645 -3.9974544e-06 -1.7357201e-05 2.2122466e-05 -1.6757629e-05 -20.715645 0 Loop time of 0.950343 on 1 procs for 536 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7151282328 -20.7156452807 -20.7156452807 Force two-norm initial, final = 0.136995 5.74401e-08 Force max component initial, final = 0.122215 2.81598e-08 Final line search alpha, max atom move = 1 2.81598e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75502 | 0.75502 | 0.75502 | 0.0 | 79.45 Neigh | 0.05572 | 0.05572 | 0.05572 | 0.0 | 5.86 Comm | 0.044545 | 0.044545 | 0.044545 | 0.0 | 4.69 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.06 Other | | 0.09439 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54334 ave 54334 max 54334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54334 Ave neighs/atom = 468.397 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 : 1460247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460247 -20.723356 -20.723356 -30.474851 -5.3461647 -0.093859227 -85.98453 -20.723356 0 1460300 -20.723817 -20.723817 -0.39089202 -0.25063919 -0.93058177 0.0085448905 -20.723817 0 1460400 -20.723826 -20.723826 -0.11857101 -0.12203753 -0.12585524 -0.10782027 -20.723826 0 1460500 -20.723826 -20.723826 -0.029939195 -0.036958745 0.035522137 -0.088380979 -20.723826 0 1460600 -20.723826 -20.723826 -0.0013413566 0.012696333 -0.00755329 -0.0091671133 -20.723826 0 1460700 -20.723826 -20.723826 4.9109401e-05 -0.0028952911 0.002211158 0.00083146127 -20.723826 0 1460768 -20.723826 -20.723826 6.8777996e-05 0.00011032428 -5.7799494e-05 0.0001538092 -20.723826 0 Loop time of 0.863513 on 1 procs for 521 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7233558205 -20.7238257131 -20.7238257131 Force two-norm initial, final = 0.114024 2.60431e-07 Force max component initial, final = 0.109463 1.95819e-07 Final line search alpha, max atom move = 1 1.95819e-07 Iterations, force evaluations = 521 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7138 | 0.7138 | 0.7138 | 0.0 | 82.66 Neigh | 0.029051 | 0.029051 | 0.029051 | 0.0 | 3.36 Comm | 0.04144 | 0.04144 | 0.04144 | 0.0 | 4.80 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.07 Other | | 0.07851 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54334 ave 54334 max 54334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54334 Ave neighs/atom = 468.397 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460768 -20.714835 -20.714835 35.077005 -26.29469 31.635782 99.889923 -20.714835 0 1460800 -20.715345 -20.715345 -5.4202682 -15.213594 -5.5639689 4.5167586 -20.715345 0 1460900 -20.715383 -20.715383 0.059675196 0.51030188 -0.15003123 -0.18124506 -20.715383 0 1461000 -20.715386 -20.715386 0.1048364 -0.42213821 0.1847758 0.5518716 -20.715386 0 1461100 -20.715387 -20.715387 -0.27982978 -0.30736686 -0.18743579 -0.3446867 -20.715387 0 1461200 -20.715387 -20.715387 -0.015273314 -0.01423278 -0.023260092 -0.0083270697 -20.715387 0 1461300 -20.715387 -20.715387 0.0021009035 0.0037753045 0.0029847569 -0.00045735103 -20.715387 0 1461400 -20.715387 -20.715387 0.00014309348 -0.0021668602 0.0026581901 -6.2049378e-05 -20.715387 0 1461474 -20.715387 -20.715387 -9.7282311e-07 -7.5672457e-06 3.6162041e-06 1.0325723e-06 -20.715387 0 Loop time of 2.10425 on 1 procs for 706 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7148347448 -20.7153866578 -20.7153866578 Force two-norm initial, final = 0.142232 2.1198e-07 Force max component initial, final = 0.127131 5.34034e-08 Final line search alpha, max atom move = 0.5 2.67017e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7119 | 1.7119 | 1.7119 | 0.0 | 81.35 Neigh | 0.036773 | 0.036773 | 0.036773 | 0.0 | 1.75 Comm | 0.052402 | 0.052402 | 0.052402 | 0.0 | 2.49 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.04 Other | | 0.3022 | | | 14.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54300 ave 54300 max 54300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54300 Ave neighs/atom = 468.103 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 : 1461474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461474 -20.706374 -20.706374 35.435907 -22.652116 27.979874 100.97996 -20.706374 0 1461500 -20.706879 -20.706879 -20.104673 -12.572222 -12.349014 -35.392782 -20.706879 0 1461600 -20.706929 -20.706929 -0.042287997 0.016905742 -0.01017915 -0.13359058 -20.706929 0 1461700 -20.706929 -20.706929 -0.027154344 0.015110102 -0.046758243 -0.049814893 -20.706929 0 1461800 -20.706929 -20.706929 0.002003468 0.0021437528 0.0024018623 0.001464789 -20.706929 0 1461900 -20.706929 -20.706929 -3.6121862e-05 0.0003536688 -0.00038278078 -7.9253605e-05 -20.706929 0 1462000 -20.706929 -20.706929 -8.8885715e-05 1.0031853e-05 -0.00026706672 -9.6222762e-06 -20.706929 0 1462100 -20.706929 -20.706929 -7.7012846e-06 -6.3607816e-05 -3.4748364e-05 7.5252326e-05 -20.706929 0 1462101 -20.706929 -20.706929 7.475299e-06 -1.5112427e-05 3.6574907e-05 9.6341698e-07 -20.706929 0 Loop time of 1.82281 on 1 procs for 627 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7063740663 -20.7069294357 -20.7069294357 Force two-norm initial, final = 0.141306 5.42541e-08 Force max component initial, final = 0.128555 4.65725e-08 Final line search alpha, max atom move = 1 4.65725e-08 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.522 | 1.522 | 1.522 | 0.0 | 83.50 Neigh | 0.040497 | 0.040497 | 0.040497 | 0.0 | 2.22 Comm | 0.049497 | 0.049497 | 0.049497 | 0.0 | 2.72 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.04 Other | | 0.21 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54308 ave 54308 max 54308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54308 Ave neighs/atom = 468.172 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 : 1462101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462101 -20.69886 -20.69886 32.147296 -18.672748 23.193201 91.921435 -20.69886 0 1462200 -20.699311 -20.699311 1.4005689 -0.92215322 1.2625734 3.8612865 -20.699311 0 1462300 -20.699314 -20.699314 -0.012537769 -0.0046222823 -0.010816802 -0.022174224 -20.699314 0 1462400 -20.699314 -20.699314 1.4706354e-05 -0.00030235715 -0.0007920765 0.0011385527 -20.699314 0 1462500 -20.699314 -20.699314 0.00019468754 -0.0002378026 0.00023921446 0.00058265074 -20.699314 0 1462600 -20.699314 -20.699314 2.3721636e-06 1.2024297e-06 1.3759823e-06 4.5380789e-06 -20.699314 0 1462700 -20.699314 -20.699314 6.823388e-09 1.6504569e-08 1.2573945e-08 -8.6083504e-09 -20.699314 0 1462783 -20.699314 -20.699314 -3.2024846e-10 -6.5564434e-10 -7.1280848e-11 -2.3382017e-10 -20.699314 0 Loop time of 1.15883 on 1 procs for 682 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6988600322 -20.6993141785 -20.6993141785 Force two-norm initial, final = 0.127382 1.48219e-12 Force max component initial, final = 0.117057 8.35223e-13 Final line search alpha, max atom move = 1 8.35223e-13 Iterations, force evaluations = 682 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95193 | 0.95193 | 0.95193 | 0.0 | 82.15 Neigh | 0.0287 | 0.0287 | 0.0287 | 0.0 | 2.48 Comm | 0.037449 | 0.037449 | 0.037449 | 0.0 | 3.23 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.06 Other | | 0.1399 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54259 ave 54259 max 54259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54259 Ave neighs/atom = 467.75 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 : 1462783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462783 -20.692721 -20.692721 26.751496 -14.197177 18.391835 76.059829 -20.692721 0 1462800 -20.692992 -20.692992 19.275972 12.754044 10.123504 34.950367 -20.692992 0 1462900 -20.693032 -20.693032 1.1229606 2.1039221 -0.047786682 1.3127464 -20.693032 0 1463000 -20.693033 -20.693033 0.21659229 0.63284475 -0.026342646 0.043274762 -20.693033 0 1463100 -20.693033 -20.693033 0.076127564 0.055509847 -0.036951333 0.20982418 -20.693033 0 1463200 -20.693033 -20.693033 -0.0031700157 -0.010946218 -0.043355976 0.044792147 -20.693033 0 1463300 -20.693033 -20.693033 -0.0003020346 0.0024579341 -0.001836948 -0.0015270899 -20.693033 0 1463400 -20.693033 -20.693033 -2.3835527e-05 -3.9301695e-05 -0.0003864702 0.00035426532 -20.693033 0 1463500 -20.693033 -20.693033 8.781133e-06 5.934953e-06 4.6827307e-07 1.9940173e-05 -20.693033 0 1463600 -20.693033 -20.693033 2.7313505e-06 2.8674404e-06 6.3081894e-06 -9.815785e-07 -20.693033 0 1463653 -20.693033 -20.693033 2.5510045e-07 2.7881221e-07 2.4303771e-07 2.4345144e-07 -20.693033 0 Loop time of 2.40987 on 1 procs for 870 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6927205208 -20.693032773 -20.693032773 Force two-norm initial, final = 0.104867 6.49532e-10 Force max component initial, final = 0.0968838 3.55249e-10 Final line search alpha, max atom move = 1 3.55249e-10 Iterations, force evaluations = 870 1739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1383 | 2.1383 | 2.1383 | 0.0 | 88.73 Neigh | 0.015122 | 0.015122 | 0.015122 | 0.0 | 0.63 Comm | 0.045375 | 0.045375 | 0.045375 | 0.0 | 1.88 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.04 Other | | 0.2098 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54290 ave 54290 max 54290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54290 Ave neighs/atom = 468.017 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463653 -20.688165 -20.688165 19.939091 -10.347011 13.340661 56.823622 -20.688165 0 1463700 -20.688336 -20.688336 -1.8671552 -1.8726261 -2.1691013 -1.559738 -20.688336 0 1463800 -20.688341 -20.688341 0.085228063 0.047233962 0.17071789 0.037732341 -20.688341 0 1463900 -20.688341 -20.688341 -0.11803925 -0.20094656 -0.095274504 -0.057896689 -20.688341 0 1464000 -20.688341 -20.688341 0.010835927 0.017717513 0.0032748209 0.011515448 -20.688341 0 1464100 -20.688341 -20.688341 -0.0008291982 -0.0049523249 -0.0045994128 0.0070641431 -20.688341 0 1464200 -20.688341 -20.688341 0.002826115 0.002309988 0.00192241 0.0042459468 -20.688341 0 1464300 -20.688341 -20.688341 0.00012258844 0.00030594383 0.00019270467 -0.00013088318 -20.688341 0 1464359 -20.688341 -20.688341 -3.0737753e-08 -1.098217e-06 1.1523426e-06 -1.4633892e-07 -20.688341 0 Loop time of 2.30034 on 1 procs for 706 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6881648664 -20.6883411451 -20.6883411451 Force two-norm initial, final = 0.0781716 3.27938e-08 Force max component initial, final = 0.0723976 6.48251e-09 Final line search alpha, max atom move = 0.5 3.24125e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9232 | 1.9232 | 1.9232 | 0.0 | 83.60 Neigh | 0.027857 | 0.027857 | 0.027857 | 0.0 | 1.21 Comm | 0.054708 | 0.054708 | 0.054708 | 0.0 | 2.38 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.04 Other | | 0.2935 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54282 ave 54282 max 54282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54282 Ave neighs/atom = 467.948 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464359 -20.685297 -20.685297 12.546743 -6.4149547 8.2114586 35.843725 -20.685297 0 1464400 -20.685367 -20.685367 -3.9277423 -7.506104 1.1104422 -5.3875652 -20.685367 0 1464500 -20.685369 -20.685369 -0.025691057 -0.087603743 -0.18062127 0.19115184 -20.685369 0 1464600 -20.685369 -20.685369 0.033488521 0.080181129 0.19371553 -0.1734311 -20.685369 0 1464700 -20.685369 -20.685369 -0.054614061 -0.11746901 -0.089535769 0.0431626 -20.685369 0 1464800 -20.685369 -20.685369 0.002917195 0.018627649 -0.027807288 0.017931224 -20.685369 0 1464888 -20.685369 -20.685369 0.0035499847 0.0016919348 0.0041933386 0.0047646806 -20.685369 0 Loop time of 1.05167 on 1 procs for 529 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6852971312 -20.6853694981 -20.6853694981 Force two-norm initial, final = 0.0492605 8.43141e-06 Force max component initial, final = 0.0456756 6.07157e-06 Final line search alpha, max atom move = 1 6.07157e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88354 | 0.88354 | 0.88354 | 0.0 | 84.01 Neigh | 0.0099194 | 0.0099194 | 0.0099194 | 0.0 | 0.94 Comm | 0.030821 | 0.030821 | 0.030821 | 0.0 | 2.93 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.06 Other | | 0.1266 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54275 ave 54275 max 54275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54275 Ave neighs/atom = 467.888 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 : 1464888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464888 -20.684151 -20.684151 4.9691729 -2.7540513 3.1872968 14.474273 -20.684151 0 1464900 -20.684162 -20.684162 -0.25511903 -0.0108565 -1.4598347 0.70533411 -20.684162 0 1465000 -20.684165 -20.684165 0.033488684 0.042190702 0.031830475 0.026444874 -20.684165 0 1465100 -20.684165 -20.684165 0.068041816 0.1268497 0.032526482 0.044749264 -20.684165 0 1465200 -20.684165 -20.684165 0.014736365 0.0064870189 0.018202411 0.019519666 -20.684165 0 1465300 -20.684165 -20.684165 -9.5991992e-05 -0.0002501129 -6.7534608e-05 2.9671534e-05 -20.684165 0 1465400 -20.684165 -20.684165 -1.664176e-05 -5.3822233e-05 6.654467e-06 -2.7575124e-06 -20.684165 0 1465500 -20.684165 -20.684165 -6.4358894e-07 -5.6812096e-09 -9.5748262e-07 -9.6760299e-07 -20.684165 0 1465600 -20.684165 -20.684165 -1.9258508e-09 -1.0907764e-09 -1.5669242e-09 -3.1198518e-09 -20.684165 0 1465682 -20.684165 -20.684165 3.5277549e-10 1.2161135e-09 2.0609827e-10 -3.6388529e-10 -20.684165 0 Loop time of 1.78112 on 1 procs for 794 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.684151118 -20.6841647995 -20.6841647995 Force two-norm initial, final = 0.0199924 1.79695e-12 Force max component initial, final = 0.0184466 1.54995e-12 Final line search alpha, max atom move = 1 1.54995e-12 Iterations, force evaluations = 794 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5396 | 1.5396 | 1.5396 | 0.0 | 86.44 Neigh | 0.0071852 | 0.0071852 | 0.0071852 | 0.0 | 0.40 Comm | 0.065326 | 0.065326 | 0.065326 | 0.0 | 3.67 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.05 Other | | 0.1679 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54280 ave 54280 max 54280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54280 Ave neighs/atom = 467.931 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 : 1465682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465682 -20.684736 -20.684736 -2.2685899 0.99867675 -1.2562293 -6.5482172 -20.684736 0 1465700 -20.68474 -20.68474 -0.42896906 0.11385616 -0.54126822 -0.85949513 -20.68474 0 1465800 -20.68474 -20.68474 0.073062102 3.438677e-05 0.052168161 0.16698376 -20.68474 0 1465900 -20.68474 -20.68474 0.0184635 0.066171902 0.063951875 -0.074733276 -20.68474 0 1466000 -20.68474 -20.68474 0.018889438 0.023654229 0.026481832 0.0065322524 -20.68474 0 1466100 -20.68474 -20.68474 -0.00019889031 -0.0022340544 0.0021868364 -0.00054945291 -20.68474 0 1466174 -20.68474 -20.68474 7.9425702e-06 9.8105919e-06 1.2293373e-05 1.7237453e-06 -20.68474 0 Loop time of 1.40228 on 1 procs for 492 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6847361219 -20.6847404499 -20.6847404499 Force two-norm initial, final = 0.00912023 4.60961e-08 Force max component initial, final = 0.0083457 1.56676e-08 Final line search alpha, max atom move = 0.5 7.8338e-09 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1663 | 1.1663 | 1.1663 | 0.0 | 83.17 Neigh | 0.0017891 | 0.0017891 | 0.0017891 | 0.0 | 0.13 Comm | 0.10242 | 0.10242 | 0.10242 | 0.0 | 7.30 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.04 Other | | 0.1311 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54247 ave 54247 max 54247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54247 Ave neighs/atom = 467.647 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 : 1466174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466174 -20.687048 -20.687048 -9.2825453 5.0999034 -5.8585836 -27.088956 -20.687048 0 1466200 -20.687088 -20.687088 0.94774215 0.11339895 1.2561118 1.4737157 -20.687088 0 1466300 -20.687092 -20.687092 0.10429246 0.23779986 0.086640862 -0.011563333 -20.687092 0 1466400 -20.687092 -20.687092 -0.20387163 -0.20266811 -0.1553739 -0.25357288 -20.687092 0 1466500 -20.687092 -20.687092 -0.073922565 -0.13976448 -0.071184406 -0.010818813 -20.687092 0 1466600 -20.687092 -20.687092 -0.0029483923 0.0016313437 -0.0022012483 -0.0082752724 -20.687092 0 1466700 -20.687092 -20.687092 0.00060552834 0.0034683684 0.00030137367 -0.001953157 -20.687092 0 1466800 -20.687092 -20.687092 0.00029768612 0.00087765637 0.00015964892 -0.00014424693 -20.687092 0 1466900 -20.687092 -20.687092 -0.0022746462 -0.0019806295 -0.00090728572 -0.0039360234 -20.687092 0 1466924 -20.687092 -20.687092 -0.00025442535 -0.00021424256 -0.00021500344 -0.00033403006 -20.687092 0 Loop time of 2.2144 on 1 procs for 750 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6870480408 -20.6870916395 -20.6870916395 Force two-norm initial, final = 0.0371827 7.32298e-07 Force max component initial, final = 0.0345242 4.25716e-07 Final line search alpha, max atom move = 1 4.25716e-07 Iterations, force evaluations = 750 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.854 | 1.854 | 1.854 | 0.0 | 83.72 Neigh | 0.0080049 | 0.0080049 | 0.0080049 | 0.0 | 0.36 Comm | 0.055781 | 0.055781 | 0.055781 | 0.0 | 2.52 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.04 Other | | 0.2956 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54271 ave 54271 max 54271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54271 Ave neighs/atom = 467.853 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 : 1466924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466924 -20.691065 -20.691065 -15.609511 8.9615007 -9.9977417 -45.792292 -20.691065 0 1467000 -20.691189 -20.691189 -0.1388164 -0.11109933 -0.064620789 -0.24072909 -20.691189 0 1467100 -20.691191 -20.691191 0.025610578 -0.11452887 -0.012730253 0.20409086 -20.691191 0 1467200 -20.691191 -20.691191 -0.070288335 -0.029716392 -0.19304291 0.011894301 -20.691191 0 1467300 -20.691191 -20.691191 0.09403172 0.18524278 -0.17675443 0.2736068 -20.691191 0 1467400 -20.691191 -20.691191 0.0014820618 0.00027609624 0.0047942466 -0.00062415735 -20.691191 0 1467500 -20.691191 -20.691191 0.00055831114 -0.0011824277 0.00091030823 0.0019470529 -20.691191 0 1467600 -20.691191 -20.691191 3.4736658e-05 -0.00012852073 -0.00019674562 0.00042947632 -20.691191 0 1467630 -20.691191 -20.691191 -1.064625e-07 9.6311835e-07 -2.2120477e-06 9.2954183e-07 -20.691191 0 Loop time of 2.10756 on 1 procs for 706 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6910649219 -20.6911907924 -20.6911907924 Force two-norm initial, final = 0.0629629 8.83464e-08 Force max component initial, final = 0.0583559 2.0928e-08 Final line search alpha, max atom move = 0.5 1.0464e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8143 | 1.8143 | 1.8143 | 0.0 | 86.09 Neigh | 0.0080502 | 0.0080502 | 0.0080502 | 0.0 | 0.38 Comm | 0.12946 | 0.12946 | 0.12946 | 0.0 | 6.14 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.04 Other | | 0.1548 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54275 ave 54275 max 54275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54275 Ave neighs/atom = 467.888 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 : 1467630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467630 -20.696695 -20.696695 -22.373502 11.895466 -15.122038 -63.893934 -20.696695 0 1467700 -20.696937 -20.696937 -0.54235992 -0.37818304 -0.64259347 -0.60630325 -20.696937 0 1467800 -20.69694 -20.69694 0.15880191 0.32723883 -0.16069112 0.30985801 -20.69694 0 1467900 -20.69694 -20.69694 0.13960039 0.32393901 0.1180062 -0.023144053 -20.69694 0 1468000 -20.69694 -20.69694 0.0047590019 0.029834137 0.043846508 -0.059403639 -20.69694 0 1468100 -20.69694 -20.69694 0.00020312674 0.00023757526 0.00023363952 0.00013816545 -20.69694 0 1468132 -20.69694 -20.69694 -6.0580002e-06 -4.7875644e-05 -5.2505963e-05 8.2207606e-05 -20.69694 0 Loop time of 1.07211 on 1 procs for 502 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6966952592 -20.6969396752 -20.6969396752 Force two-norm initial, final = 0.0879606 2.78695e-07 Force max component initial, final = 0.0814119 1.04749e-07 Final line search alpha, max atom move = 1 1.04749e-07 Iterations, force evaluations = 502 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91853 | 0.91853 | 0.91853 | 0.0 | 85.67 Neigh | 0.016327 | 0.016327 | 0.016327 | 0.0 | 1.52 Comm | 0.032876 | 0.032876 | 0.032876 | 0.0 | 3.07 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.05 Other | | 0.1037 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54258 ave 54258 max 54258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54258 Ave neighs/atom = 467.741 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468132 -20.703759 -20.703759 -27.302413 15.137165 -19.204273 -77.840132 -20.703759 0 1468200 -20.704122 -20.704122 -1.848608 0.14254095 0.99726344 -6.6856283 -20.704122 0 1468300 -20.704134 -20.704134 -0.20081908 -0.56665416 1.0706219 -1.106425 -20.704134 0 1468400 -20.704135 -20.704135 0.23158416 -0.0024606603 0.15437737 0.54283577 -20.704135 0 1468500 -20.704135 -20.704135 0.013353203 -0.076284837 0.096700458 0.019643988 -20.704135 0 1468600 -20.704135 -20.704135 -0.043209964 0.12657119 -0.0053001403 -0.25090094 -20.704135 0 1468700 -20.704135 -20.704135 0.017890734 0.017847498 0.021961794 0.013862909 -20.704135 0 1468800 -20.704135 -20.704135 0.00016328194 -0.0021985094 0.002274378 0.00041397723 -20.704135 0 1468900 -20.704135 -20.704135 0.00012592692 9.3920655e-05 3.8006524e-05 0.00024585357 -20.704135 0 1469000 -20.704135 -20.704135 -3.7521059e-05 6.8186887e-05 -2.2714341e-06 -0.00017847863 -20.704135 0 1469002 -20.704135 -20.704135 9.1227975e-06 -3.7773882e-06 -4.0697801e-06 3.5215561e-05 -20.704135 0 Loop time of 2.60973 on 1 procs for 870 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7037586489 -20.704134869 -20.704134869 Force two-norm initial, final = 0.107599 5.33138e-08 Force max component initial, final = 0.099161 4.48628e-08 Final line search alpha, max atom move = 1 4.48628e-08 Iterations, force evaluations = 870 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1848 | 2.1848 | 2.1848 | 0.0 | 83.72 Neigh | 0.037783 | 0.037783 | 0.037783 | 0.0 | 1.45 Comm | 0.092246 | 0.092246 | 0.092246 | 0.0 | 3.53 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.04 Other | | 0.2937 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54263 ave 54263 max 54263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54263 Ave neighs/atom = 467.784 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 : 1469002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469002 -20.711908 -20.711908 -30.840133 18.655267 -23.328904 -87.846761 -20.711908 0 1469100 -20.712392 -20.712392 -0.64372325 0.0071596978 -1.0641697 -0.87415973 -20.712392 0 1469200 -20.712394 -20.712394 -0.06572962 0.23303919 -0.55160705 0.121379 -20.712394 0 1469300 -20.712394 -20.712394 -0.03529325 -0.21287828 -0.20414683 0.31114536 -20.712394 0 1469400 -20.712394 -20.712394 -0.11527877 -0.028326738 -0.1993507 -0.11815888 -20.712394 0 1469500 -20.712394 -20.712394 -0.043743231 -0.10288297 0.017490908 -0.045837636 -20.712394 0 1469600 -20.712394 -20.712394 0.00010091484 0.010276155 0.0019848062 -0.011958217 -20.712394 0 1469700 -20.712394 -20.712394 0.0062265936 0.0091028261 0.0014815931 0.0080953616 -20.712394 0 1469800 -20.712394 -20.712394 0.00025134132 0.001716486 0.00041022386 -0.0013726859 -20.712394 0 1469864 -20.712394 -20.712394 -0.00078842911 -0.0025648741 -0.0019876858 0.0021872725 -20.712394 0 Loop time of 2.55711 on 1 procs for 862 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7119082492 -20.7123941037 -20.7123941037 Force two-norm initial, final = 0.122319 5.12271e-06 Force max component initial, final = 0.11188 3.26527e-06 Final line search alpha, max atom move = 1 3.26527e-06 Iterations, force evaluations = 862 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1355 | 2.1355 | 2.1355 | 0.0 | 83.51 Neigh | 0.044485 | 0.044485 | 0.044485 | 0.0 | 1.74 Comm | 0.13948 | 0.13948 | 0.13948 | 0.0 | 5.45 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.04 Other | | 0.2365 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54301 ave 54301 max 54301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54301 Ave neighs/atom = 468.112 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 : 1469864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469864 -20.720483 -20.720483 -32.012585 22.249385 -26.86233 -91.424812 -20.720483 0 1469900 -20.720979 -20.720979 -3.4658369 -3.2266715 7.0626335 -14.233473 -20.720979 0 1470000 -20.721009 -20.721009 -0.27858 -0.22634037 -0.46856915 -0.14083047 -20.721009 0 1470100 -20.721009 -20.721009 -0.18924585 -0.20787874 -0.21256225 -0.14729655 -20.721009 0 1470200 -20.721009 -20.721009 -0.049528241 0.0201794 -0.020285381 -0.14847874 -20.721009 0 1470300 -20.721009 -20.721009 -0.00017845709 0.00098348764 -0.0011833176 -0.00033554131 -20.721009 0 1470400 -20.721009 -20.721009 -0.00048483505 -0.00093765174 0.0026483497 -0.0031652031 -20.721009 0 1470500 -20.721009 -20.721009 -2.2236904e-05 -9.3414376e-06 -3.6846575e-05 -2.0522698e-05 -20.721009 0 1470570 -20.721009 -20.721009 4.9835039e-10 5.0815336e-09 -1.0536906e-08 6.9504238e-09 -20.721009 0 Loop time of 1.42917 on 1 procs for 706 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7204829658 -20.7210093063 -20.7210093063 Force two-norm initial, final = 0.128828 1.05025e-09 Force max component initial, final = 0.116403 2.43792e-10 Final line search alpha, max atom move = 0.5 1.21896e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1731 | 1.1731 | 1.1731 | 0.0 | 82.08 Neigh | 0.060383 | 0.060383 | 0.060383 | 0.0 | 4.23 Comm | 0.036791 | 0.036791 | 0.036791 | 0.0 | 2.57 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.05 Other | | 0.1579 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54313 ave 54313 max 54313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54313 Ave neighs/atom = 468.216 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 : 1470570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470570 -20.728386 -20.728386 -28.520668 25.932012 -29.493285 -82.000731 -20.728386 0 1470600 -20.728781 -20.728781 1.2276738 -5.6765937 3.7197403 5.6398747 -20.728781 0 1470700 -20.728821 -20.728821 -0.15289017 0.75564263 -0.44309012 -0.77122303 -20.728821 0 1470800 -20.728821 -20.728821 0.018801186 0.10705353 0.026928057 -0.077578036 -20.728821 0 1470900 -20.728821 -20.728821 -0.059335085 -0.035597266 -0.057253874 -0.085154115 -20.728821 0 1471000 -20.728821 -20.728821 -0.053237998 -0.039750227 -0.033783122 -0.086180643 -20.728821 0 1471100 -20.728821 -20.728821 0.0070194215 0.034004077 0.019946615 -0.032892428 -20.728821 0 1471200 -20.728821 -20.728821 0.0036257028 0.0037965096 0.0029725078 0.004108091 -20.728821 0 1471300 -20.728821 -20.728821 0.00011549423 -0.00012814084 -0.00011495819 0.00058958172 -20.728821 0 1471400 -20.728821 -20.728821 9.4531013e-07 -9.6861423e-07 -8.6229744e-07 4.6668421e-06 -20.728821 0 1471494 -20.728821 -20.728821 -8.2537104e-10 6.3671482e-08 5.9364504e-08 -1.255121e-07 -20.728821 0 Loop time of 2.13661 on 1 procs for 924 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7283856024 -20.7288211243 -20.7288211243 Force two-norm initial, final = 0.119525 2.69671e-10 Force max component initial, final = 0.104374 1.59768e-10 Final line search alpha, max atom move = 1 1.59768e-10 Iterations, force evaluations = 924 1845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7747 | 1.7747 | 1.7747 | 0.0 | 83.06 Neigh | 0.039821 | 0.039821 | 0.039821 | 0.0 | 1.86 Comm | 0.095011 | 0.095011 | 0.095011 | 0.0 | 4.45 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.05 Other | | 0.2258 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54305 ave 54305 max 54305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54305 Ave neighs/atom = 468.147 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 : 1471494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471494 -20.733983 -20.733983 -19.93423 28.519281 -30.454421 -57.86755 -20.733983 0 1471500 -20.734134 -20.734134 7.4202058 7.0455327 3.199732 12.015353 -20.734134 0 1471600 -20.734204 -20.734204 -0.074576024 -0.17027313 -0.10246142 0.049006476 -20.734204 0 1471700 -20.734206 -20.734206 0.16723623 0.98412277 -0.17695295 -0.30546114 -20.734206 0 1471800 -20.734206 -20.734206 -0.062528238 -0.069529478 -0.066700959 -0.051354277 -20.734206 0 1471900 -20.734206 -20.734206 0.0045628449 0.0092040047 0.015456727 -0.010972197 -20.734206 0 1472000 -20.734206 -20.734206 0.0014717903 0.00047162991 0.0013080619 0.0026356792 -20.734206 0 1472004 -20.734206 -20.734206 0.0047393856 0.0021459822 0.01026861 0.0018035645 -20.734206 0 Loop time of 1.24563 on 1 procs for 510 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7339830824 -20.7342058648 -20.7342058648 Force two-norm initial, final = 0.0932481 1.35756e-05 Force max component initial, final = 0.0736379 1.30669e-05 Final line search alpha, max atom move = 1 1.30669e-05 Iterations, force evaluations = 510 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0495 | 1.0495 | 1.0495 | 0.0 | 84.25 Neigh | 0.022805 | 0.022805 | 0.022805 | 0.0 | 1.83 Comm | 0.037561 | 0.037561 | 0.037561 | 0.0 | 3.02 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.0084422 | 0.0084422 | 0.0084422 | 0.0 | 0.68 Other | | 0.1272 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54437 ave 54437 max 54437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54437 Ave neighs/atom = 469.284 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 : 1472004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472004 -20.73535 -20.73535 -3.7368501 30.405821 -28.688895 -12.927476 -20.73535 0 1472100 -20.735381 -20.735381 0.090513022 0.016994308 0.2312871 0.023257658 -20.735381 0 1472200 -20.735382 -20.735382 0.11287431 0.19861526 0.24445652 -0.10444885 -20.735382 0 1472300 -20.735382 -20.735382 0.16260268 0.15281914 0.1342 0.20078891 -20.735382 0 1472400 -20.735382 -20.735382 -0.022644175 -0.054615679 -0.040141729 0.026824882 -20.735382 0 1472500 -20.735382 -20.735382 0.017512003 0.03672986 0.0024891204 0.013317028 -20.735382 0 1472600 -20.735382 -20.735382 0.0034706248 -0.00087282166 0.0011447923 0.010139904 -20.735382 0 1472700 -20.735382 -20.735382 4.377202e-05 0.0002351395 0.00027716643 -0.00038098988 -20.735382 0 1472800 -20.735382 -20.735382 -1.1323559e-06 -6.7143808e-06 3.2560801e-06 6.1233088e-08 -20.735382 0 1472842 -20.735382 -20.735382 -7.1926263e-07 -9.2914557e-07 -5.2931126e-07 -6.9933108e-07 -20.735382 0 Loop time of 2.48258 on 1 procs for 838 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7353501141 -20.7353819904 -20.7353819904 Force two-norm initial, final = 0.0561655 1.6519e-09 Force max component initial, final = 0.0386856 1.1819e-09 Final line search alpha, max atom move = 1 1.1819e-09 Iterations, force evaluations = 838 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0737 | 2.0737 | 2.0737 | 0.0 | 83.53 Neigh | 0.022773 | 0.022773 | 0.022773 | 0.0 | 0.92 Comm | 0.11651 | 0.11651 | 0.11651 | 0.0 | 4.69 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.015729 | 0.015729 | 0.015729 | 0.0 | 0.63 Other | | 0.2537 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54473 ave 54473 max 54473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54473 Ave neighs/atom = 469.595 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 : 1472842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472842 -20.731036 -20.731036 17.230054 29.635609 -24.151467 46.206019 -20.731036 0 1472900 -20.731179 -20.731179 -0.99403646 1.7098255 -1.0897306 -3.6022043 -20.731179 0 1473000 -20.731182 -20.731182 0.18763072 0.56309733 0.18783169 -0.18803686 -20.731182 0 1473100 -20.731182 -20.731182 -0.29520994 -0.15653115 -0.34330492 -0.38579375 -20.731182 0 1473200 -20.731182 -20.731182 0.21193589 0.20320746 0.26194681 0.17065341 -20.731182 0 1473300 -20.731183 -20.731183 -0.013178971 -0.025876869 -0.030472747 0.016812702 -20.731183 0 1473400 -20.731183 -20.731183 -0.0053727912 -0.009547787 0.0046279345 -0.011198521 -20.731183 0 1473500 -20.731183 -20.731183 0.0042631951 0.0015341197 0.003724117 0.0075313487 -20.731183 0 1473570 -20.731183 -20.731183 0.00033905726 0.00066234693 0.00073230694 -0.0003774821 -20.731183 0 Loop time of 1.41944 on 1 procs for 728 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7310364827 -20.7311825262 -20.7311825262 Force two-norm initial, final = 0.0784459 2.1194e-06 Force max component initial, final = 0.0587864 9.31952e-07 Final line search alpha, max atom move = 1 9.31952e-07 Iterations, force evaluations = 728 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2418 | 1.2418 | 1.2418 | 0.0 | 87.49 Neigh | 0.014389 | 0.014389 | 0.014389 | 0.0 | 1.01 Comm | 0.050782 | 0.050782 | 0.050782 | 0.0 | 3.58 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.05 Other | | 0.1115 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54488 ave 54488 max 54488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54488 Ave neighs/atom = 469.724 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 : 1473570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473570 -20.721089 -20.721089 39.346498 25.883486 -17.515396 109.67141 -20.721089 0 1473600 -20.721727 -20.721727 5.2041785 8.9355636 1.31965 5.357322 -20.721727 0 1473700 -20.721769 -20.721769 0.20887705 -0.0060654818 0.584956 0.047740638 -20.721769 0 1473800 -20.721769 -20.721769 0.016444986 -0.0099933488 -0.06731499 0.1266433 -20.721769 0 1473900 -20.721769 -20.721769 -0.0084043135 -0.0013859046 -0.00065690697 -0.023170129 -20.721769 0 1474000 -20.721769 -20.721769 0.0004667458 -0.00014634983 0.0012376587 0.00030892854 -20.721769 0 1474100 -20.721769 -20.721769 1.0394136e-05 1.7333697e-05 1.1814274e-05 2.0344359e-06 -20.721769 0 1474200 -20.721769 -20.721769 3.2774583e-06 5.746191e-06 1.0305274e-07 3.9831311e-06 -20.721769 0 1474276 -20.721769 -20.721769 2.574333e-09 -4.4712137e-09 2.9073052e-09 9.2869076e-09 -20.721769 0 Loop time of 2.08808 on 1 procs for 706 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7210891957 -20.7217694332 -20.7217694332 Force two-norm initial, final = 0.150709 2.01479e-09 Force max component initial, final = 0.13955 4.22349e-10 Final line search alpha, max atom move = 0.5 2.11174e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7627 | 1.7627 | 1.7627 | 0.0 | 84.42 Neigh | 0.069928 | 0.069928 | 0.069928 | 0.0 | 3.35 Comm | 0.071747 | 0.071747 | 0.071747 | 0.0 | 3.44 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.04 Other | | 0.1827 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54468 ave 54468 max 54468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54468 Ave neighs/atom = 469.552 Neighbor list builds = 29 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 : 1474276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474276 -20.707203 -20.707203 56.803359 18.92245 -10.551251 162.03888 -20.707203 0 1474300 -20.708463 -20.708463 -3.8895311 2.1792919 -10.912383 -2.9355021 -20.708463 0 1474400 -20.708579 -20.708579 1.2010368 0.8804483 0.19066345 2.5319986 -20.708579 0 1474500 -20.708581 -20.708581 0.14008046 0.079475926 0.038123739 0.30264172 -20.708581 0 1474600 -20.708582 -20.708582 0.085841804 0.18726167 -0.024724293 0.094988039 -20.708582 0 1474700 -20.708582 -20.708582 -9.1099415e-05 -0.00027192378 -0.00056688377 0.0005655093 -20.708582 0 1474752 -20.708582 -20.708582 2.5593172e-05 -9.8914852e-06 2.3124231e-05 6.354677e-05 -20.708582 0 Loop time of 1.43143 on 1 procs for 476 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7072033806 -20.7085816807 -20.7085816807 Force two-norm initial, final = 0.216291 1.45994e-07 Force max component initial, final = 0.206247 8.08765e-08 Final line search alpha, max atom move = 1 8.08765e-08 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1509 | 1.1509 | 1.1509 | 0.0 | 80.40 Neigh | 0.073629 | 0.073629 | 0.073629 | 0.0 | 5.14 Comm | 0.028376 | 0.028376 | 0.028376 | 0.0 | 1.98 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.04 Other | | 0.1778 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54465 ave 54465 max 54465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54465 Ave neighs/atom = 469.526 Neighbor list builds = 41 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 : 1474752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474752 -20.691654 -20.691654 65.948188 10.273835 -5.4018623 192.97259 -20.691654 0 1474800 -20.693458 -20.693458 0.9511024 -5.1285176 2.2613136 5.7205112 -20.693458 0 1474900 -20.693511 -20.693511 -1.5370985 -0.057738506 -5.22763 0.67407291 -20.693511 0 1475000 -20.69352 -20.69352 -0.090584427 0.06049077 -0.53296582 0.20072176 -20.69352 0 1475100 -20.693521 -20.693521 0.12997746 -0.1241421 0.43173426 0.082340222 -20.693521 0 1475200 -20.693521 -20.693521 0.037796946 0.0421016 0.095074333 -0.023785095 -20.693521 0 1475300 -20.693521 -20.693521 -0.041081764 -0.060122947 -0.028029166 -0.035093178 -20.693521 0 1475400 -20.693521 -20.693521 0.0098195003 -0.0043455113 0.021255585 0.012548427 -20.693521 0 1475500 -20.693521 -20.693521 0.0025465406 0.0028329905 -0.003459938 0.0082665693 -20.693521 0 1475600 -20.693521 -20.693521 -0.00099822417 -0.005177643 -0.00066009363 0.0028430641 -20.693521 0 1475700 -20.693521 -20.693521 -0.0019711146 -0.0017731797 -0.0036961408 -0.00044402332 -20.693521 0 1475800 -20.693521 -20.693521 -0.00019560798 -0.00014675821 -0.00020700021 -0.00023306552 -20.693521 0 1475900 -20.693521 -20.693521 -4.6982544e-05 -3.5101258e-06 -4.1675228e-05 -9.5762279e-05 -20.693521 0 1476000 -20.693521 -20.693521 -3.9258809e-05 -7.8300781e-06 -5.8610743e-06 -0.00010408527 -20.693521 0 1476100 -20.693521 -20.693521 -2.2698804e-05 -1.86007e-05 7.550872e-06 -5.7046583e-05 -20.693521 0 1476139 -20.693521 -20.693521 5.4730483e-06 -2.2523722e-07 2.0396927e-06 1.4604689e-05 -20.693521 0 Loop time of 3.517 on 1 procs for 1387 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6916540529 -20.6935210076 -20.6935210076 Force two-norm initial, final = 0.255756 2.02871e-08 Force max component initial, final = 0.24573 1.85958e-08 Final line search alpha, max atom move = 1 1.85958e-08 Iterations, force evaluations = 1387 2771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.991 | 2.991 | 2.991 | 0.0 | 85.04 Neigh | 0.074219 | 0.074219 | 0.074219 | 0.0 | 2.11 Comm | 0.14468 | 0.14468 | 0.14468 | 0.0 | 4.11 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.01 Modify | 0.0014782 | 0.0014782 | 0.0014782 | 0.0 | 0.04 Other | | 0.3053 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54477 ave 54477 max 54477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54477 Ave neighs/atom = 469.629 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 : 1476139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476139 -20.676204 -20.676204 67.970823 2.7792729 -1.7837268 202.91692 -20.676204 0 1476200 -20.678143 -20.678143 -5.8127944 -5.3119403 -4.6241147 -7.5023281 -20.678143 0 1476300 -20.678208 -20.678208 -1.3271285 -1.7891901 -2.5137127 0.32151749 -20.678208 0 1476400 -20.678209 -20.678209 0.27077583 0.41532875 0.16764872 0.22935002 -20.678209 0 1476500 -20.678209 -20.678209 -0.19890479 -0.26087009 -0.10356714 -0.23227714 -20.678209 0 1476600 -20.678209 -20.678209 0.0011920408 0.0015104486 0.010863028 -0.0087973546 -20.678209 0 1476700 -20.678209 -20.678209 0.00056807183 -0.00066071188 0.0024280833 -6.3155919e-05 -20.678209 0 1476719 -20.678209 -20.678209 -0.00072744604 -0.0005552843 -0.00055192614 -0.0010751277 -20.678209 0 Loop time of 1.5589 on 1 procs for 580 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6762041372 -20.6782093144 -20.6782093144 Force two-norm initial, final = 0.268385 2.13346e-06 Force max component initial, final = 0.25853 1.36969e-06 Final line search alpha, max atom move = 1 1.36969e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2696 | 1.2696 | 1.2696 | 0.0 | 81.44 Neigh | 0.072321 | 0.072321 | 0.072321 | 0.0 | 4.64 Comm | 0.081845 | 0.081845 | 0.081845 | 0.0 | 5.25 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.04 Other | | 0.1343 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54455 ave 54455 max 54455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54455 Ave neighs/atom = 469.44 Neighbor list builds = 71 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476719 -20.661853 -20.661853 65.036639 -3.1015441 0.73040198 197.48106 -20.661853 0 1476800 -20.663693 -20.663693 3.6954927 7.8318006 0.1740437 3.0806338 -20.663693 0 1476900 -20.663719 -20.663719 -0.16044645 -1.246838 0.41596855 0.34953006 -20.663719 0 1477000 -20.66372 -20.66372 0.021934522 0.019644998 0.027760839 0.01839773 -20.66372 0 1477100 -20.66372 -20.66372 -0.00018732699 -0.0038708856 -0.0038912189 0.0072001235 -20.66372 0 1477200 -20.66372 -20.66372 0.00072816016 6.1173301e-05 0.00047066088 0.0016526463 -20.66372 0 1477300 -20.66372 -20.66372 0.000809374 0.00034323274 0.00083822638 0.0012466629 -20.66372 0 1477400 -20.66372 -20.66372 0.00087663194 0.00089883068 0.00081770831 0.00091335684 -20.66372 0 1477500 -20.66372 -20.66372 1.3961631e-05 0.00014552688 1.0507087e-05 -0.00011414907 -20.66372 0 1477600 -20.66372 -20.66372 -7.550986e-07 8.2447538e-07 -4.4415571e-06 1.3517859e-06 -20.66372 0 1477700 -20.66372 -20.66372 -8.0362021e-08 -5.3899154e-07 7.5878585e-07 -4.6088037e-07 -20.66372 0 1477765 -20.66372 -20.66372 -3.4415695e-08 -1.6250368e-08 -5.3586915e-08 -3.3409802e-08 -20.66372 0 Loop time of 3.69691 on 1 procs for 1046 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6618527193 -20.663719676 -20.663719676 Force two-norm initial, final = 0.261045 8.38968e-11 Force max component initial, final = 0.251747 6.83463e-11 Final line search alpha, max atom move = 1 6.83463e-11 Iterations, force evaluations = 1046 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0781 | 3.0781 | 3.0781 | 0.0 | 83.26 Neigh | 0.084281 | 0.084281 | 0.084281 | 0.0 | 2.28 Comm | 0.14034 | 0.14034 | 0.14034 | 0.0 | 3.80 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0014291 | 0.0014291 | 0.0014291 | 0.0 | 0.04 Other | | 0.3925 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54439 ave 54439 max 54439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54439 Ave neighs/atom = 469.302 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 : 1477765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477765 -20.649054 -20.649054 59.69762 -5.7869785 2.0250985 182.85474 -20.649054 0 1477800 -20.65056 -20.65056 -2.8125573 0.41095159 0.78099382 -9.6296172 -20.65056 0 1477900 -20.650638 -20.650638 -0.085410993 0.70084959 -1.8999852 0.94290264 -20.650638 0 1478000 -20.650639 -20.650639 0.097515915 -0.22751409 0.12497635 0.39508548 -20.650639 0 1478100 -20.650639 -20.650639 0.13859344 0.17613705 0.50447478 -0.26483151 -20.650639 0 1478200 -20.650639 -20.650639 0.010136487 0.015677046 -0.0043153176 0.019047731 -20.650639 0 1478300 -20.650639 -20.650639 0.00023830596 0.00072691875 0.00060006492 -0.00061206579 -20.650639 0 1478400 -20.650639 -20.650639 -7.3119622e-05 -6.8492873e-05 -0.00011695423 -3.3911766e-05 -20.650639 0 1478471 -20.650639 -20.650639 -1.6754517e-08 -5.452332e-08 5.2577423e-08 -4.8317653e-08 -20.650639 0 Loop time of 2.4118 on 1 procs for 706 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6490540901 -20.6506393128 -20.6506393128 Force two-norm initial, final = 0.241646 5.40597e-09 Force max component initial, final = 0.233232 1.26531e-09 Final line search alpha, max atom move = 0.5 6.32655e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0136 | 2.0136 | 2.0136 | 0.0 | 83.49 Neigh | 0.055683 | 0.055683 | 0.055683 | 0.0 | 2.31 Comm | 0.064439 | 0.064439 | 0.064439 | 0.0 | 2.67 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.04 Other | | 0.277 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54376 ave 54376 max 54376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54376 Ave neighs/atom = 468.759 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 : 1478471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478471 -20.637981 -20.637981 52.047331 -8.3295154 2.3989728 162.07254 -20.637981 0 1478500 -20.639124 -20.639124 -2.3806181 -3.9941944 -2.4252644 -0.72239563 -20.639124 0 1478600 -20.639226 -20.639226 -0.022285321 0.024046351 0.10423722 -0.19513954 -20.639226 0 1478700 -20.639227 -20.639227 0.010092907 0.00016748047 0.013923643 0.016187597 -20.639227 0 1478800 -20.639227 -20.639227 0.0026666421 0.00082616991 0.002876077 0.0042976792 -20.639227 0 1478829 -20.639227 -20.639227 2.1431052e-05 -0.00014419604 -0.00014550508 0.00035399428 -20.639227 0 Loop time of 1.2465 on 1 procs for 358 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6379814447 -20.6392267064 -20.6392267064 Force two-norm initial, final = 0.21427 9.73999e-07 Force max component initial, final = 0.206836 4.51759e-07 Final line search alpha, max atom move = 0.5 2.2588e-07 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95271 | 0.95271 | 0.95271 | 0.0 | 76.43 Neigh | 0.096357 | 0.096357 | 0.096357 | 0.0 | 7.73 Comm | 0.027018 | 0.027018 | 0.027018 | 0.0 | 2.17 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.03 Other | | 0.1699 | | | 13.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54322 ave 54322 max 54322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54322 Ave neighs/atom = 468.293 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478829 -20.628642 -20.628642 43.98143 -8.7606552 2.1436127 138.56133 -20.628642 0 1478900 -20.629532 -20.629532 -1.4474886 -0.31878035 -2.8051936 -1.2184919 -20.629532 0 1479000 -20.629562 -20.629562 -0.070947183 0.070961342 -0.67289418 0.38909129 -20.629562 0 1479100 -20.629562 -20.629562 -0.11673321 0.21896391 -0.25469263 -0.31447091 -20.629562 0 1479200 -20.629562 -20.629562 0.079600544 0.11700652 -0.037694757 0.15948987 -20.629562 0 1479300 -20.629562 -20.629562 -0.012363805 -0.0099215623 -0.025686965 -0.001482886 -20.629562 0 1479400 -20.629562 -20.629562 -0.001310551 -0.0025664784 -0.0018472389 0.00048206444 -20.629562 0 1479500 -20.629562 -20.629562 -0.00036598545 -0.00060041344 -0.00036892021 -0.00012862269 -20.629562 0 1479535 -20.629562 -20.629562 -6.6737906e-07 -1.5693546e-06 1.2210881e-07 -5.5489145e-07 -20.629562 0 Loop time of 2.17732 on 1 procs for 706 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6286417549 -20.6295622571 -20.6295622571 Force two-norm initial, final = 0.183278 3.69866e-08 Force max component initial, final = 0.176918 7.87492e-09 Final line search alpha, max atom move = 0.5 3.93746e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8136 | 1.8136 | 1.8136 | 0.0 | 83.30 Neigh | 0.11895 | 0.11895 | 0.11895 | 0.0 | 5.46 Comm | 0.068188 | 0.068188 | 0.068188 | 0.0 | 3.13 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.04 Other | | 0.1755 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54306 ave 54306 max 54306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54306 Ave neighs/atom = 468.155 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479535 -20.620976 -20.620976 35.634719 -9.1704933 1.9291279 114.14552 -20.620976 0 1479600 -20.621596 -20.621596 0.57030706 -0.48127674 1.8435488 0.3486491 -20.621596 0 1479700 -20.62161 -20.62161 -0.11421903 -0.4783646 0.20363329 -0.067925771 -20.62161 0 1479800 -20.621611 -20.621611 0.26410014 0.36149175 0.033976915 0.39683176 -20.621611 0 1479900 -20.621611 -20.621611 -0.028046935 -0.022166507 -0.038418837 -0.02355546 -20.621611 0 1480000 -20.621611 -20.621611 0.00018905732 -0.0010027377 -0.00042689145 0.0019968011 -20.621611 0 1480100 -20.621611 -20.621611 2.8797048e-05 -0.00041445701 0.00043512971 6.5718436e-05 -20.621611 0 1480165 -20.621611 -20.621611 3.974635e-07 -4.7376908e-07 1.3936745e-06 2.7248508e-07 -20.621611 0 Loop time of 1.09116 on 1 procs for 630 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6209756907 -20.6216109228 -20.6216109228 Force two-norm initial, final = 0.151171 7.73074e-09 Force max component initial, final = 0.145806 1.7808e-09 Final line search alpha, max atom move = 0.5 8.90401e-10 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91121 | 0.91121 | 0.91121 | 0.0 | 83.51 Neigh | 0.028601 | 0.028601 | 0.028601 | 0.0 | 2.62 Comm | 0.035111 | 0.035111 | 0.035111 | 0.0 | 3.22 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.06 Other | | 0.1154 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54242 ave 54242 max 54242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54242 Ave neighs/atom = 467.603 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 : 1480165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480165 -20.614905 -20.614905 28.215169 -7.8510803 1.5919942 90.904594 -20.614905 0 1480200 -20.615289 -20.615289 -1.0124596 -0.92760223 -1.2351885 -0.87458809 -20.615289 0 1480300 -20.615312 -20.615312 -0.13786922 -0.3330387 0.037738356 -0.11830732 -20.615312 0 1480400 -20.615312 -20.615312 -0.015221179 0.17003198 -0.26393022 0.048234706 -20.615312 0 1480500 -20.615312 -20.615312 0.12528987 0.066562484 0.21772147 0.091585643 -20.615312 0 1480600 -20.615312 -20.615312 0.0001451569 0.00113797 -0.00063230493 -7.0194405e-05 -20.615312 0 1480700 -20.615312 -20.615312 0.00041233427 -0.0013409027 0.0024387898 0.00013911572 -20.615312 0 1480800 -20.615312 -20.615312 -8.8714221e-05 0.00010687582 -0.00031492397 -5.8094518e-05 -20.615312 0 1480871 -20.615312 -20.615312 -3.4545996e-08 -9.4685384e-06 -7.1882352e-06 1.6553136e-05 -20.615312 0 Loop time of 1.50606 on 1 procs for 706 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6149047241 -20.6153118649 -20.6153118649 Force two-norm initial, final = 0.120418 6.99477e-08 Force max component initial, final = 0.11616 2.1152e-08 Final line search alpha, max atom move = 0.5 1.0576e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2167 | 1.2167 | 1.2167 | 0.0 | 80.79 Neigh | 0.024826 | 0.024826 | 0.024826 | 0.0 | 1.65 Comm | 0.051131 | 0.051131 | 0.051131 | 0.0 | 3.39 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.013038 | 0.013038 | 0.013038 | 0.0 | 0.87 Other | | 0.2002 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54210 ave 54210 max 54210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54210 Ave neighs/atom = 467.328 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 : 1480871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480871 -20.610365 -20.610365 20.795374 -6.4575604 1.165782 67.677901 -20.610365 0 1480900 -20.61058 -20.61058 -0.15001587 -0.78642148 0.95464314 -0.61826928 -20.61058 0 1481000 -20.610595 -20.610595 0.062386074 -0.029677356 -0.025752356 0.24258793 -20.610595 0 1481100 -20.610596 -20.610596 0.0075670528 0.0094996772 -0.048017581 0.061219062 -20.610596 0 1481200 -20.610596 -20.610596 0.0037407278 -0.0030916105 -0.017516205 0.031829999 -20.610596 0 1481300 -20.610596 -20.610596 0.010212857 0.0099657067 0.025588571 -0.0049157069 -20.610596 0 1481400 -20.610596 -20.610596 -5.1149671e-05 -4.1067943e-05 1.2716036e-05 -0.00012509711 -20.610596 0 1481500 -20.610596 -20.610596 -0.00032749647 -0.00033655707 -0.00043478846 -0.00021114386 -20.610596 0 1481600 -20.610596 -20.610596 8.6885522e-08 -8.2551818e-08 -1.1419887e-06 1.485197e-06 -20.610596 0 1481700 -20.610596 -20.610596 -4.0027785e-08 -1.6547732e-07 -1.4969917e-08 6.0363877e-08 -20.610596 0 1481800 -20.610596 -20.610596 -1.987393e-08 -1.30426e-08 -3.5751913e-08 -1.0827275e-08 -20.610596 0 1481813 -20.610596 -20.610596 -2.7690059e-09 -3.0535412e-09 -1.3280326e-08 8.026849e-09 -20.610596 0 Loop time of 1.90727 on 1 procs for 942 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6103646418 -20.6105955564 -20.6105955564 Force two-norm initial, final = 0.0897376 2.22791e-11 Force max component initial, final = 0.0865057 1.69783e-11 Final line search alpha, max atom move = 1 1.69783e-11 Iterations, force evaluations = 942 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5752 | 1.5752 | 1.5752 | 0.0 | 82.59 Neigh | 0.015666 | 0.015666 | 0.015666 | 0.0 | 0.82 Comm | 0.092127 | 0.092127 | 0.092127 | 0.0 | 4.83 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.01 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.06 Other | | 0.2228 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54217 ave 54217 max 54217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54217 Ave neighs/atom = 467.388 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 : 1481813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481813 -20.607296 -20.607296 14.166326 -4.5274135 1.0969323 45.929459 -20.607296 0 1481900 -20.607404 -20.607404 -0.016733704 -0.10955294 0.0071951681 0.052156657 -20.607404 0 1482000 -20.607404 -20.607404 0.013861402 0.035511723 -0.0086771616 0.014749644 -20.607404 0 1482100 -20.607404 -20.607404 0.0010069326 0.0016795928 0.00025085594 0.0010903489 -20.607404 0 1482169 -20.607404 -20.607404 7.7669648e-07 1.1291059e-07 4.0972047e-07 1.8074584e-06 -20.607404 0 Loop time of 0.611921 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 = linesearch alpha is zero Energy initial, next-to-last, final = -20.6072963242 -20.6074044065 -20.6074044065 Force two-norm initial, final = 0.0609145 1.13548e-07 Force max component initial, final = 0.0587199 2.40402e-08 Final line search alpha, max atom move = 0.5 1.20201e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50444 | 0.50444 | 0.50444 | 0.0 | 82.44 Neigh | 0.017403 | 0.017403 | 0.017403 | 0.0 | 2.84 Comm | 0.023271 | 0.023271 | 0.023271 | 0.0 | 3.80 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.07 Other | | 0.06629 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54186 ave 54186 max 54186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54186 Ave neighs/atom = 467.121 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 : 1482169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482169 -20.605662 -20.605662 7.8252946 -1.7863302 0.67319869 24.589015 -20.605662 0 1482200 -20.605692 -20.605692 0.49981125 0.4938293 0.72519019 0.28041426 -20.605692 0 1482300 -20.605694 -20.605694 0.08139037 -0.04189943 0.10581163 0.18025891 -20.605694 0 1482400 -20.605694 -20.605694 -0.24049487 -0.26355231 -0.40043121 -0.057501102 -20.605694 0 1482500 -20.605694 -20.605694 -0.038557085 -0.080790009 -0.014582468 -0.020298778 -20.605694 0 1482600 -20.605694 -20.605694 0.0013820829 0.03278127 0.011086862 -0.039721883 -20.605694 0 1482700 -20.605694 -20.605694 -0.00055091615 0.00015590006 0.00033623252 -0.002144881 -20.605694 0 1482800 -20.605694 -20.605694 -0.0011485809 -0.0011880828 -0.0010682051 -0.0011894548 -20.605694 0 1482879 -20.605694 -20.605694 1.7984879e-08 -2.0850153e-07 -2.5296794e-06 2.7921356e-06 -20.605694 0 Loop time of 1.77692 on 1 procs for 710 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6056617329 -20.6056943368 -20.6056943368 Force two-norm initial, final = 0.0325793 1.14305e-07 Force max component initial, final = 0.0314414 3.09922e-08 Final line search alpha, max atom move = 0.5 1.54961e-08 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5359 | 1.5359 | 1.5359 | 0.0 | 86.43 Neigh | 0.0072956 | 0.0072956 | 0.0072956 | 0.0 | 0.41 Comm | 0.071708 | 0.071708 | 0.071708 | 0.0 | 4.04 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.05 Other | | 0.161 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54191 ave 54191 max 54191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54191 Ave neighs/atom = 467.164 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 : 1482879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482879 -20.605438 -20.605438 1.1308275 -0.12306957 -0.032794996 3.5483471 -20.605438 0 1482900 -20.60544 -20.60544 -0.032507495 0.0027363509 -0.023404792 -0.076854043 -20.60544 0 1483000 -20.60544 -20.60544 -0.079036289 -0.16597308 -0.085733726 0.014597937 -20.60544 0 1483100 -20.60544 -20.60544 -0.018173961 0.0046487481 -0.039710413 -0.019460218 -20.60544 0 1483200 -20.60544 -20.60544 -0.018100863 -0.032600051 -0.016591845 -0.0051106945 -20.60544 0 1483300 -20.60544 -20.60544 -0.0017833 -0.00040293906 -0.0084349393 0.0034879784 -20.60544 0 1483400 -20.60544 -20.60544 -0.00034104118 -0.00015931237 -0.00053110706 -0.00033270412 -20.60544 0 1483500 -20.60544 -20.60544 1.1722807e-05 -1.4468431e-05 1.4161446e-05 3.5475406e-05 -20.60544 0 1483554 -20.60544 -20.60544 -6.0606581e-07 -4.4664314e-06 2.8877307e-06 -2.3949678e-07 -20.60544 0 Loop time of 1.94891 on 1 procs for 675 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6054377974 -20.6054401389 -20.6054401389 Force two-norm initial, final = 0.00504403 7.94895e-09 Force max component initial, final = 0.00453757 5.71168e-09 Final line search alpha, max atom move = 1 5.71168e-09 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6545 | 1.6545 | 1.6545 | 0.0 | 84.89 Neigh | 0.001981 | 0.001981 | 0.001981 | 0.0 | 0.10 Comm | 0.090739 | 0.090739 | 0.090739 | 0.0 | 4.66 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.04 Other | | 0.2007 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54164 ave 54164 max 54164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54164 Ave neighs/atom = 466.931 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 : 1483554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483554 -20.606621 -20.606621 -4.7943171 1.8454152 -0.067348518 -16.161018 -20.606621 0 1483600 -20.606635 -20.606635 0.37157007 -0.24261511 1.0889485 0.2683768 -20.606635 0 1483700 -20.606637 -20.606637 0.08158819 -0.19020117 -0.21883063 0.65379636 -20.606637 0 1483800 -20.606637 -20.606637 -0.23754176 -0.16780378 -0.42912626 -0.11569525 -20.606637 0 1483900 -20.606637 -20.606637 -0.0086175214 -0.024368217 0.0096492982 -0.011133645 -20.606637 0 1484000 -20.606637 -20.606637 -0.0017179588 0.00011038418 -0.0066963504 0.0014320899 -20.606637 0 1484100 -20.606637 -20.606637 -0.00030431626 6.7143842e-05 -0.00029764992 -0.0006824427 -20.606637 0 1484200 -20.606637 -20.606637 -0.00068330387 -0.0010928794 0.00042146796 -0.0013785002 -20.606637 0 1484263 -20.606637 -20.606637 3.0116395e-06 -4.3907823e-05 -4.2805488e-05 9.5748229e-05 -20.606637 0 Loop time of 1.83739 on 1 procs for 709 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6066212987 -20.606637356 -20.606637356 Force two-norm initial, final = 0.0215496 2.45946e-07 Force max component initial, final = 0.0206667 1.22443e-07 Final line search alpha, max atom move = 0.5 6.12215e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5765 | 1.5765 | 1.5765 | 0.0 | 85.80 Neigh | 0.0017569 | 0.0017569 | 0.0017569 | 0.0 | 0.10 Comm | 0.054048 | 0.054048 | 0.054048 | 0.0 | 2.94 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.05 Other | | 0.2041 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54165 ave 54165 max 54165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54165 Ave neighs/atom = 466.94 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 : 1484263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484263 -20.609225 -20.609225 -11.182787 3.536924 -0.88783803 -36.197446 -20.609225 0 1484300 -20.609294 -20.609294 0.33984607 0.9731367 -1.7952168 1.8416184 -20.609294 0 1484400 -20.609298 -20.609298 -0.019920099 0.037742359 -0.025587846 -0.071914811 -20.609298 0 1484500 -20.609298 -20.609298 -0.063401672 -0.17195673 0.13568567 -0.15393395 -20.609298 0 1484600 -20.609298 -20.609298 -0.024621097 -4.3104091e-05 -0.014651806 -0.05916838 -20.609298 0 1484627 -20.609298 -20.609298 1.701609e-05 -1.1028073e-05 0.00098610729 -0.00092403094 -20.609298 0 Loop time of 1.05232 on 1 procs for 364 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6092250982 -20.6092978783 -20.6092978783 Force two-norm initial, final = 0.0480111 2.71785e-06 Force max component initial, final = 0.0462868 1.26082e-06 Final line search alpha, max atom move = 0.5 6.3041e-07 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80666 | 0.80666 | 0.80666 | 0.0 | 76.66 Neigh | 0.055731 | 0.055731 | 0.055731 | 0.0 | 5.30 Comm | 0.097318 | 0.097318 | 0.097318 | 0.0 | 9.25 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.04 Other | | 0.09213 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54161 ave 54161 max 54161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54161 Ave neighs/atom = 466.905 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 : 1484627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484627 -20.613287 -20.613287 -17.242716 4.8288753 -1.0250386 -55.531986 -20.613287 0 1484700 -20.613453 -20.613453 -2.8280536 -2.1529795 -3.39387 -2.9373113 -20.613453 0 1484800 -20.613458 -20.613458 -0.94617971 -0.45871303 -0.74374684 -1.6360793 -20.613458 0 1484900 -20.613459 -20.613459 0.21005547 0.20036367 0.73645305 -0.3066503 -20.613459 0 1485000 -20.613459 -20.613459 -0.024906014 0.0018225068 -0.031106995 -0.045433555 -20.613459 0 1485099 -20.61346 -20.61346 -0.0031455448 -0.00083368823 -0.006887222 -0.0017157242 -20.61346 0 Loop time of 1.42779 on 1 procs for 472 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6132870942 -20.6134595002 -20.6134595002 Force two-norm initial, final = 0.0735531 1.00519e-05 Force max component initial, final = 0.0710013 8.80419e-06 Final line search alpha, max atom move = 1 8.80419e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.198 | 1.198 | 1.198 | 0.0 | 83.91 Neigh | 0.010982 | 0.010982 | 0.010982 | 0.0 | 0.77 Comm | 0.054154 | 0.054154 | 0.054154 | 0.0 | 3.79 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.04 Other | | 0.164 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54204 ave 54204 max 54204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54204 Ave neighs/atom = 467.276 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 : 1485099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485099 -20.618862 -20.618862 -23.146124 6.1765313 -1.3161281 -74.298777 -20.618862 0 1485100 -20.618877 -20.618877 10.954347 17.043613 14.473129 1.3462978 -20.618877 0 1485200 -20.619178 -20.619178 -0.078449059 -0.22911911 0.12245683 -0.1286849 -20.619178 0 1485300 -20.619178 -20.619178 0.0046523397 0.028359127 -0.01379363 -0.00060847752 -20.619178 0 1485400 -20.619178 -20.619178 0.00037102239 0.00058632716 0.00030796096 0.00021877907 -20.619178 0 1485454 -20.619178 -20.619178 1.530167e-06 -2.5145656e-06 1.1556151e-05 -4.4510846e-06 -20.619178 0 Loop time of 1.20032 on 1 procs for 355 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6188623685 -20.6191781124 -20.6191781124 Force two-norm initial, final = 0.0983893 1.55965e-07 Force max component initial, final = 0.0949771 3.12374e-08 Final line search alpha, max atom move = 0.5 1.56187e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.007 | 1.007 | 1.007 | 0.0 | 83.90 Neigh | 0.028003 | 0.028003 | 0.028003 | 0.0 | 2.33 Comm | 0.069892 | 0.069892 | 0.069892 | 0.0 | 5.82 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.03 Other | | 0.09489 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54242 ave 54242 max 54242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54242 Ave neighs/atom = 467.603 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 : 1485454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485454 -20.62602 -20.62602 -29.164965 7.026332 -1.6184282 -92.902798 -20.62602 0 1485500 -20.626495 -20.626495 0.3536541 -0.21922635 0.62709592 0.65309274 -20.626495 0 1485600 -20.626521 -20.626521 0.051511961 -0.086244221 0.12687547 0.11390463 -20.626521 0 1485700 -20.626521 -20.626521 -0.040280907 -0.013919295 -0.087043242 -0.019880186 -20.626521 0 1485800 -20.626521 -20.626521 -0.0044764613 -0.0058491902 -1.4031888e-05 -0.007566162 -20.626521 0 1485900 -20.626521 -20.626521 0.0001246017 0.0057970824 0.001323935 -0.0067472123 -20.626521 0 1486000 -20.626521 -20.626521 -0.00048946579 -0.00060436034 -0.0005288392 -0.00033519783 -20.626521 0 1486048 -20.626521 -20.626521 0.00024843347 0.00022835279 0.00016542692 0.00035152069 -20.626521 0 Loop time of 1.71719 on 1 procs for 594 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6260203857 -20.6265213056 -20.6265213056 Force two-norm initial, final = 0.12296 6.69396e-07 Force max component initial, final = 0.118727 4.49232e-07 Final line search alpha, max atom move = 1 4.49232e-07 Iterations, force evaluations = 594 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5223 | 1.5223 | 1.5223 | 0.0 | 88.65 Neigh | 0.036588 | 0.036588 | 0.036588 | 0.0 | 2.13 Comm | 0.040133 | 0.040133 | 0.040133 | 0.0 | 2.34 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.04 Other | | 0.1174 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54264 ave 54264 max 54264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54264 Ave neighs/atom = 467.793 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 : 1486048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486048 -20.634825 -20.634825 -34.936453 7.3866872 -1.4077279 -110.78832 -20.634825 0 1486100 -20.635538 -20.635538 -6.4984143 -13.421647 2.9866013 -9.0601975 -20.635538 0 1486200 -20.635555 -20.635555 -0.20673472 -0.26069623 -0.017611738 -0.34189619 -20.635555 0 1486300 -20.635555 -20.635555 -0.31537815 -0.57125927 0.079286973 -0.45416214 -20.635555 0 1486400 -20.635555 -20.635555 -0.10649858 -0.81065404 0.5046387 -0.013480391 -20.635555 0 1486500 -20.635555 -20.635555 3.1675836e-05 -3.5901622e-05 0.00048090286 -0.00034997374 -20.635555 0 1486600 -20.635555 -20.635555 3.995021e-05 0.0001497133 0.00012187733 -0.00015174 -20.635555 0 1486700 -20.635555 -20.635555 6.4318062e-06 4.3295172e-06 6.0905743e-06 8.875327e-06 -20.635555 0 1486761 -20.635555 -20.635555 -4.6979029e-09 -2.6128314e-08 1.8544338e-08 -6.5097331e-09 -20.635555 0 Loop time of 2.06191 on 1 procs for 713 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6348254334 -20.6355549745 -20.6355549745 Force two-norm initial, final = 0.146559 1.87446e-09 Force max component initial, final = 0.141536 4.27154e-10 Final line search alpha, max atom move = 0.5 2.13577e-10 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7354 | 1.7354 | 1.7354 | 0.0 | 84.16 Neigh | 0.074323 | 0.074323 | 0.074323 | 0.0 | 3.60 Comm | 0.050417 | 0.050417 | 0.050417 | 0.0 | 2.45 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.04 Other | | 0.2008 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54268 ave 54268 max 54268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54268 Ave neighs/atom = 467.828 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 : 1486761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486761 -20.64533 -20.64533 -40.95885 6.839684 -1.8151687 -127.90107 -20.64533 0 1486800 -20.646259 -20.646259 -6.07882 -1.3471106 1.8470442 -18.736394 -20.646259 0 1486900 -20.64632 -20.64632 0.45426131 0.021754296 0.72450487 0.61652478 -20.64632 0 1487000 -20.646321 -20.646321 -0.13448946 0.23418117 -0.70618361 0.068534066 -20.646321 0 1487100 -20.646322 -20.646322 -0.043713533 -0.18964944 0.24187791 -0.18336906 -20.646322 0 1487200 -20.646322 -20.646322 0.0042614516 -0.0083445064 0.0077339484 0.013394913 -20.646322 0 1487300 -20.646322 -20.646322 0.0010292298 0.005396787 -0.0023357659 2.6668135e-05 -20.646322 0 1487400 -20.646322 -20.646322 -1.6745825e-05 -1.6025965e-06 -2.6887767e-05 -2.1747111e-05 -20.646322 0 1487467 -20.646322 -20.646322 6.6188313e-09 5.9770948e-08 -8.1837411e-08 4.1922957e-08 -20.646322 0 Loop time of 2.0611 on 1 procs for 706 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.645330229 -20.6463222848 -20.6463222848 Force two-norm initial, final = 0.169102 3.55414e-09 Force max component initial, final = 0.163333 9.29986e-10 Final line search alpha, max atom move = 0.5 4.64993e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6834 | 1.6834 | 1.6834 | 0.0 | 81.68 Neigh | 0.062291 | 0.062291 | 0.062291 | 0.0 | 3.02 Comm | 0.096209 | 0.096209 | 0.096209 | 0.0 | 4.67 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.04 Other | | 0.2182 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54276 ave 54276 max 54276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54276 Ave neighs/atom = 467.897 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 : 1487467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487467 -20.657523 -20.657523 -46.928457 5.2491298 -2.2261765 -143.80832 -20.657523 0 1487500 -20.658697 -20.658697 0.93555881 1.8488754 3.4277141 -2.4699131 -20.658697 0 1487600 -20.658795 -20.658795 0.18337292 -1.0390992 1.3011196 0.28809827 -20.658795 0 1487700 -20.658797 -20.658797 -0.68269321 -0.34373904 -0.8580456 -0.84629498 -20.658797 0 1487800 -20.658797 -20.658797 0.31215833 0.31330268 0.2682362 0.3549361 -20.658797 0 1487900 -20.658797 -20.658797 0.0051646529 0.0049131969 0.0056718113 0.0049089505 -20.658797 0 1488000 -20.658797 -20.658797 4.1550272e-05 8.3601053e-05 8.4717574e-05 -4.3667811e-05 -20.658797 0 1488100 -20.658797 -20.658797 3.6887157e-06 2.6207439e-06 1.0071887e-05 -1.6264839e-06 -20.658797 0 1488200 -20.658797 -20.658797 -1.5491206e-06 -1.5256336e-06 1.939031e-06 -5.0607591e-06 -20.658797 0 1488300 -20.658797 -20.658797 -7.353673e-09 -2.5443181e-08 -4.0820946e-08 4.4203107e-08 -20.658797 0 1488400 -20.658797 -20.658797 -1.1404959e-10 -7.0399642e-10 -1.5713372e-10 5.1898137e-10 -20.658797 0 1488410 -20.658797 -20.658797 4.1926036e-11 -1.0418729e-10 4.1521487e-11 1.8844391e-10 -20.658797 0 Loop time of 2.26999 on 1 procs for 943 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6575231571 -20.6587973707 -20.6587973707 Force two-norm initial, final = 0.190001 6.5949e-13 Force max component initial, final = 0.183561 2.4054e-13 Final line search alpha, max atom move = 1 2.4054e-13 Iterations, force evaluations = 943 1885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.934 | 1.934 | 1.934 | 0.0 | 85.20 Neigh | 0.092408 | 0.092408 | 0.092408 | 0.0 | 4.07 Comm | 0.0773 | 0.0773 | 0.0773 | 0.0 | 3.41 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.04 Other | | 0.1651 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54330 ave 54330 max 54330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54330 Ave neighs/atom = 468.362 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 : 1488410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488410 -20.671268 -20.671268 -51.614488 3.110164 -1.3367815 -156.61685 -20.671268 0 1488500 -20.672794 -20.672794 -4.0980215 2.407574 -6.735731 -7.9659076 -20.672794 0 1488600 -20.672802 -20.672802 -0.29454365 -0.38557944 0.11392622 -0.61197773 -20.672802 0 1488700 -20.672803 -20.672803 -0.2375408 -0.015030431 -0.45926002 -0.23833195 -20.672803 0 1488800 -20.672803 -20.672803 -0.0073307382 -0.008398905 -0.0094434191 -0.0041498905 -20.672803 0 1488900 -20.672803 -20.672803 -0.0054689263 0.00041413254 -0.0054837925 -0.011337119 -20.672803 0 1489000 -20.672803 -20.672803 -3.9691846e-06 7.9924438e-08 2.4842175e-05 -3.6829653e-05 -20.672803 0 1489100 -20.672803 -20.672803 -1.8074304e-07 -8.2116367e-07 -2.6741026e-07 5.4634482e-07 -20.672803 0 1489116 -20.672803 -20.672803 2.005478e-09 1.7227145e-09 1.3119983e-09 2.981721e-09 -20.672803 0 Loop time of 2.09509 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6712677684 -20.6728027646 -20.6728027646 Force two-norm initial, final = 0.206828 3.74706e-10 Force max component initial, final = 0.199806 8.21525e-11 Final line search alpha, max atom move = 0.5 4.10762e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6424 | 1.6424 | 1.6424 | 0.0 | 78.39 Neigh | 0.11331 | 0.11331 | 0.11331 | 0.0 | 5.41 Comm | 0.12775 | 0.12775 | 0.12775 | 0.0 | 6.10 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.03 Other | | 0.2107 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54417 ave 54417 max 54417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54417 Ave neighs/atom = 469.112 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 : 1489116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489116 -20.686182 -20.686182 -54.170008 -0.45426876 0.34938855 -162.40514 -20.686182 0 1489200 -20.687855 -20.687855 2.5852259 -0.59774207 5.1682439 3.1851759 -20.687855 0 1489300 -20.687878 -20.687878 1.2290514 2.0906059 -0.15030903 1.7468573 -20.687878 0 1489400 -20.687879 -20.687879 0.097939621 0.10863772 -0.058446073 0.24362722 -20.687879 0 1489500 -20.687879 -20.687879 0.010477114 0.0028775938 -0.017895384 0.046449131 -20.687879 0 1489600 -20.687879 -20.687879 4.4633292e-05 5.4984243e-06 -8.4319263e-05 0.00021272071 -20.687879 0 1489700 -20.687879 -20.687879 2.2035015e-06 1.3953948e-07 -1.7687565e-07 6.6478407e-06 -20.687879 0 1489800 -20.687879 -20.687879 4.7563646e-09 4.4749842e-08 -4.7977662e-07 4.4929587e-07 -20.687879 0 1489859 -20.687879 -20.687879 6.059328e-09 -1.0450916e-09 -9.2474712e-09 2.8470547e-08 -20.687879 0 Loop time of 2.22143 on 1 procs for 743 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.686181859 -20.6878787311 -20.6878787311 Force two-norm initial, final = 0.214592 4.07019e-11 Force max component initial, final = 0.207075 3.63036e-11 Final line search alpha, max atom move = 1 3.63036e-11 Iterations, force evaluations = 743 1485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8427 | 1.8427 | 1.8427 | 0.0 | 82.95 Neigh | 0.039175 | 0.039175 | 0.039175 | 0.0 | 1.76 Comm | 0.061172 | 0.061172 | 0.061172 | 0.0 | 2.75 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.04 Other | | 0.2773 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 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 : 1489859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489859 -20.701459 -20.701459 -54.506691 -6.0914241 2.690409 -160.11906 -20.701459 0 1489900 -20.703059 -20.703059 20.42635 2.3213338 61.648723 -2.6910053 -20.703059 0 1490000 -20.703137 -20.703137 0.34316161 -0.04316602 -0.69463876 1.7672896 -20.703137 0 1490100 -20.703139 -20.703139 -0.0051649078 -1.2359418 0.3826046 0.83784244 -20.703139 0 1490200 -20.703139 -20.703139 -0.034508151 -0.097606431 -0.23458562 0.2286676 -20.703139 0 1490300 -20.703139 -20.703139 -0.065362075 -0.069104359 -0.042008706 -0.084973159 -20.703139 0 1490400 -20.703139 -20.703139 8.3077441e-05 -0.0038952569 -0.004783948 0.0089284372 -20.703139 0 1490500 -20.703139 -20.703139 0.0051046656 0.0098101915 0.0020605726 0.0034432329 -20.703139 0 1490600 -20.703139 -20.703139 -0.00056284106 -0.00066195978 0.001102776 -0.0021293393 -20.703139 0 1490700 -20.703139 -20.703139 0.00084215335 0.001101081 -0.0014697439 0.0028951229 -20.703139 0 1490800 -20.703139 -20.703139 -1.1856826e-06 -1.5587925e-06 4.0480374e-06 -6.0462926e-06 -20.703139 0 1490900 -20.703139 -20.703139 5.4581749e-06 7.4245082e-06 -1.0438241e-05 1.9388257e-05 -20.703139 0 1491000 -20.703139 -20.703139 1.2465885e-08 6.3297642e-09 5.6784544e-09 2.5389436e-08 -20.703139 0 1491005 -20.703139 -20.703139 -1.0787275e-08 -4.7098449e-09 -4.1271505e-09 -2.352483e-08 -20.703139 0 Loop time of 3.33959 on 1 procs for 1146 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7014586477 -20.7031391765 -20.7031391765 Force two-norm initial, final = 0.211857 4.67233e-11 Force max component initial, final = 0.204044 2.99807e-11 Final line search alpha, max atom move = 1 2.99807e-11 Iterations, force evaluations = 1146 2289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8071 | 2.8071 | 2.8071 | 0.0 | 84.06 Neigh | 0.07037 | 0.07037 | 0.07037 | 0.0 | 2.11 Comm | 0.088655 | 0.088655 | 0.088655 | 0.0 | 2.65 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.01 Modify | 0.017417 | 0.017417 | 0.017417 | 0.0 | 0.52 Other | | 0.3557 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54513 ave 54513 max 54513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54513 Ave neighs/atom = 469.94 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 : 1491005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491005 -20.715772 -20.715772 -50.309523 -12.875818 6.6559303 -144.70868 -20.715772 0 1491100 -20.71715 -20.71715 -0.25945388 -0.92343339 -0.20577174 0.35084349 -20.71715 0 1491200 -20.717157 -20.717157 -0.03840956 0.23467136 -0.22909869 -0.12080135 -20.717157 0 1491300 -20.717157 -20.717157 0.0073145989 0.0047984521 0.0097152432 0.0074301015 -20.717157 0 1491400 -20.717157 -20.717157 -0.0045845195 -0.0064080638 -0.0060107583 -0.0013347365 -20.717157 0 1491468 -20.717157 -20.717157 0.00022163028 0.00035783534 0.00034001742 -3.2961915e-05 -20.717157 0 Loop time of 1.15896 on 1 procs for 463 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7157722528 -20.717156933 -20.717156933 Force two-norm initial, final = 0.192325 7.50397e-07 Force max component initial, final = 0.184305 4.5549e-07 Final line search alpha, max atom move = 1 4.5549e-07 Iterations, force evaluations = 463 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9641 | 0.9641 | 0.9641 | 0.0 | 83.19 Neigh | 0.053109 | 0.053109 | 0.053109 | 0.0 | 4.58 Comm | 0.026394 | 0.026394 | 0.026394 | 0.0 | 2.28 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.04 Other | | 0.1147 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54554 ave 54554 max 54554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54554 Ave neighs/atom = 470.293 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 : 1491468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491468 -20.727236 -20.727236 -39.985233 -19.960495 12.728744 -112.72395 -20.727236 0 1491500 -20.728022 -20.728022 -22.95126 -29.35537 -7.6147015 -31.883707 -20.728022 0 1491600 -20.728073 -20.728073 0.12341985 -0.057346769 0.7509697 -0.32336338 -20.728073 0 1491700 -20.728074 -20.728074 -0.035842554 -0.25576785 0.061819175 0.086421019 -20.728074 0 1491800 -20.728074 -20.728074 0.015727917 -0.056412862 0.1540809 -0.050484291 -20.728074 0 1491900 -20.728074 -20.728074 -0.011032488 0.027754364 -0.07847108 0.017619252 -20.728074 0 1492000 -20.728074 -20.728074 -0.020314573 -0.025359801 -0.024167522 -0.011416396 -20.728074 0 1492100 -20.728074 -20.728074 -0.00077667135 -0.00016641256 -0.00085936904 -0.0013042324 -20.728074 0 1492200 -20.728074 -20.728074 -4.4156147e-05 -0.00062083649 0.00017906547 0.00030930258 -20.728074 0 1492300 -20.728074 -20.728074 8.2080201e-08 4.2324331e-07 6.82419e-07 -8.5942171e-07 -20.728074 0 1492400 -20.728074 -20.728074 2.2845435e-08 -2.4237371e-08 4.0540252e-08 5.2233424e-08 -20.728074 0 1492443 -20.728074 -20.728074 1.9013001e-09 4.7355589e-09 1.8962454e-09 -9.2790397e-10 -20.728074 0 Loop time of 2.87855 on 1 procs for 975 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7272359344 -20.7280743038 -20.7280743038 Force two-norm initial, final = 0.152232 6.61378e-12 Force max component initial, final = 0.143499 6.02615e-12 Final line search alpha, max atom move = 1 6.02615e-12 Iterations, force evaluations = 975 1949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3843 | 2.3843 | 2.3843 | 0.0 | 82.83 Neigh | 0.062567 | 0.062567 | 0.062567 | 0.0 | 2.17 Comm | 0.13815 | 0.13815 | 0.13815 | 0.0 | 4.80 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.04 Other | | 0.2922 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54578 ave 54578 max 54578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54578 Ave neighs/atom = 470.5 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492443 -20.733915 -20.733915 -22.844793 -26.141183 20.544279 -62.937474 -20.733915 0 1492500 -20.734185 -20.734185 -0.32003014 -1.4847812 -0.68917266 1.2138634 -20.734185 0 1492600 -20.734189 -20.734189 -0.12514846 0.11630282 -0.25181788 -0.23993034 -20.734189 0 1492700 -20.73419 -20.73419 0.0064776008 0.016172197 -0.041219381 0.044479986 -20.73419 0 1492800 -20.73419 -20.73419 0.0093970963 0.01085193 0.0082569667 0.0090823928 -20.73419 0 1492900 -20.73419 -20.73419 0.0026566206 0.0027020752 0.002570288 0.0026974986 -20.73419 0 1493000 -20.73419 -20.73419 7.3279867e-05 7.8406634e-05 6.9059759e-05 7.2373209e-05 -20.73419 0 1493024 -20.73419 -20.73419 8.7712801e-05 6.0852559e-05 6.272831e-05 0.00013955753 -20.73419 0 Loop time of 1.70835 on 1 procs for 581 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.733914999 -20.7341896787 -20.7341896787 Force two-norm initial, final = 0.093677 2.13046e-07 Force max component initial, final = 0.0800913 1.77603e-07 Final line search alpha, max atom move = 1 1.77603e-07 Iterations, force evaluations = 581 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4502 | 1.4502 | 1.4502 | 0.0 | 84.89 Neigh | 0.01968 | 0.01968 | 0.01968 | 0.0 | 1.15 Comm | 0.066449 | 0.066449 | 0.066449 | 0.0 | 3.89 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.04 Other | | 0.1713 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54546 ave 54546 max 54546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54546 Ave neighs/atom = 470.224 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 : 1493024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493024 -20.734818 -20.734818 -3.6760137 -31.337376 27.327014 -7.0176798 -20.734818 0 1493100 -20.734842 -20.734842 0.047591761 0.026775395 0.04924601 0.066753877 -20.734842 0 1493200 -20.734842 -20.734842 -0.0040583575 -0.0010482303 0.010238151 -0.021364994 -20.734842 0 1493300 -20.734842 -20.734842 0.018725523 0.016164349 0.045419987 -0.0054077657 -20.734842 0 1493400 -20.734842 -20.734842 -0.015471965 0.021539372 -0.044937539 -0.023017727 -20.734842 0 1493500 -20.734842 -20.734842 -0.0042340775 -0.0094112991 0.0026183695 -0.005909303 -20.734842 0 1493600 -20.734842 -20.734842 -0.0054632881 0.00052188224 -0.011513342 -0.0053984042 -20.734842 0 1493700 -20.734842 -20.734842 -0.014099767 -0.028419431 0.0090804594 -0.022960329 -20.734842 0 1493800 -20.734842 -20.734842 0.00011332606 0.0017420142 -0.0038683379 0.0024663018 -20.734842 0 1493900 -20.734842 -20.734842 0.0011156649 -0.00078038274 0.00094464704 0.0031827305 -20.734842 0 1494000 -20.734842 -20.734842 -0.0011517304 -0.0014934534 -0.0008193924 -0.0011423453 -20.734842 0 1494100 -20.734842 -20.734842 -5.0028488e-05 -0.0011046374 0.0011042632 -0.00014971125 -20.734842 0 1494136 -20.734842 -20.734842 2.7806554e-05 5.4212983e-05 2.4518814e-05 4.6878638e-06 -20.734842 0 Loop time of 3.18075 on 1 procs for 1112 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7348178676 -20.7348424562 -20.7348424562 Force two-norm initial, final = 0.0540252 1.09786e-07 Force max component initial, final = 0.0398708 6.89855e-08 Final line search alpha, max atom move = 0.5 3.44928e-08 Iterations, force evaluations = 1112 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7742 | 2.7742 | 2.7742 | 0.0 | 87.22 Neigh | 0.032759 | 0.032759 | 0.032759 | 0.0 | 1.03 Comm | 0.09146 | 0.09146 | 0.09146 | 0.0 | 2.88 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.001231 | 0.001231 | 0.001231 | 0.0 | 0.04 Other | | 0.2808 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54532 ave 54532 max 54532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54532 Ave neighs/atom = 470.103 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 : 1494136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494136 -20.730629 -20.730629 15.765284 -31.587411 32.303204 46.580059 -20.730629 0 1494200 -20.730767 -20.730767 -2.1991298 -2.6232197 -0.64111764 -3.3330521 -20.730767 0 1494300 -20.730772 -20.730772 0.74497609 0.5511079 -0.18162101 1.8654414 -20.730772 0 1494400 -20.730773 -20.730773 0.28140325 0.65105055 0.11840268 0.074756537 -20.730773 0 1494500 -20.730773 -20.730773 -0.8032219 -1.21328 -0.12691585 -1.0694699 -20.730773 0 1494600 -20.730774 -20.730774 -0.0015238762 -0.001938052 -0.0042775492 0.0016439726 -20.730774 0 1494700 -20.730774 -20.730774 -0.00014714007 -0.00012411451 -0.0001627887 -0.000154517 -20.730774 0 1494800 -20.730774 -20.730774 2.6638801e-06 7.4900212e-06 6.0824859e-05 -6.032324e-05 -20.730774 0 1494900 -20.730774 -20.730774 2.8224481e-06 -1.831395e-06 9.6303902e-06 6.6834915e-07 -20.730774 0 1495000 -20.730774 -20.730774 2.9560117e-08 -5.5607082e-08 -5.8811618e-08 2.0309905e-07 -20.730774 0 1495100 -20.730774 -20.730774 8.000502e-09 7.0758011e-09 8.8001023e-09 8.1256026e-09 -20.730774 0 1495200 -20.730774 -20.730774 4.5864158e-10 3.7815776e-10 3.1104779e-10 6.8671919e-10 -20.730774 0 1495214 -20.730774 -20.730774 -8.4229307e-10 -1.0746351e-09 -5.5420054e-10 -8.9804362e-10 -20.730774 0 Loop time of 3.09275 on 1 procs for 1078 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7306292464 -20.730773506 -20.730773506 Force two-norm initial, final = 0.0844707 2.2027e-12 Force max component initial, final = 0.0592624 1.36769e-12 Final line search alpha, max atom move = 1 1.36769e-12 Iterations, force evaluations = 1078 2155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.508 | 2.508 | 2.508 | 0.0 | 81.09 Neigh | 0.034109 | 0.034109 | 0.034109 | 0.0 | 1.10 Comm | 0.18128 | 0.18128 | 0.18128 | 0.0 | 5.86 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0012054 | 0.0012054 | 0.0012054 | 0.0 | 0.04 Other | | 0.3679 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54345 ave 54345 max 54345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54345 Ave neighs/atom = 468.491 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 : 1495214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495214 -20.72325 -20.72325 28.774689 -29.691382 33.193412 82.822038 -20.72325 0 1495300 -20.723645 -20.723645 -0.29249084 -1.8751442 -0.44382538 1.4414971 -20.723645 0 1495400 -20.723648 -20.723648 0.055014116 0.058585745 0.25593875 -0.14948215 -20.723648 0 1495500 -20.723648 -20.723648 -0.17937307 -0.11655784 -0.22328332 -0.19827805 -20.723648 0 1495600 -20.723648 -20.723648 0.0029616429 0.0010324709 0.00080202005 0.0070504377 -20.723648 0 1495665 -20.723648 -20.723648 -0.00048594603 0.0025218577 0.00097627387 -0.0049559696 -20.723648 0 Loop time of 1.35726 on 1 procs for 451 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7232503671 -20.7236475475 -20.7236475475 Force two-norm initial, final = 0.123503 7.67642e-06 Force max component initial, final = 0.105385 6.30572e-06 Final line search alpha, max atom move = 1 6.30572e-06 Iterations, force evaluations = 451 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0901 | 1.0901 | 1.0901 | 0.0 | 80.32 Neigh | 0.040076 | 0.040076 | 0.040076 | 0.0 | 2.95 Comm | 0.049725 | 0.049725 | 0.049725 | 0.0 | 3.66 Output | 0.015739 | 0.015739 | 0.015739 | 0.0 | 1.16 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.04 Other | | 0.1611 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54345 ave 54345 max 54345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54345 Ave neighs/atom = 468.491 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 : 1495665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495665 -20.731086 -20.731086 -29.640084 -5.13422 -1.1634834 -82.622547 -20.731086 0 1495700 -20.731468 -20.731468 -4.8926651 5.2296854 -6.164787 -13.742894 -20.731468 0 1495800 -20.731517 -20.731517 -0.12639049 0.56714189 -0.52033688 -0.42597647 -20.731517 0 1495900 -20.731517 -20.731517 0.077473967 0.3149571 -0.10419992 0.021664717 -20.731517 0 1496000 -20.731517 -20.731517 0.014645461 0.048224305 -0.0023572236 -0.0019306992 -20.731517 0 1496100 -20.731517 -20.731517 2.5242363e-05 -1.2885707e-05 6.5236668e-05 2.3376127e-05 -20.731517 0 1496125 -20.731517 -20.731517 9.418141e-07 4.5123197e-06 -1.8419291e-06 1.550517e-07 -20.731517 0 Loop time of 1.36219 on 1 procs for 460 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7310855534 -20.7315171285 -20.7315171285 Force two-norm initial, final = 0.109531 8.08479e-08 Force max component initial, final = 0.105155 1.68126e-08 Final line search alpha, max atom move = 0.5 8.40631e-09 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.159 | 1.159 | 1.159 | 0.0 | 85.08 Neigh | 0.070228 | 0.070228 | 0.070228 | 0.0 | 5.16 Comm | 0.037461 | 0.037461 | 0.037461 | 0.0 | 2.75 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.04 Other | | 0.09493 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54353 ave 54353 max 54353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54353 Ave neighs/atom = 468.56 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 : 1496125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496125 -20.723235 -20.723235 31.934167 -29.654515 35.512836 89.94418 -20.723235 0 1496200 -20.723698 -20.723698 -0.1431482 0.13530165 -0.21751744 -0.34722881 -20.723698 0 1496300 -20.7237 -20.7237 -0.042120595 0.50035657 -0.32726586 -0.2994525 -20.7237 0 1496400 -20.7237 -20.7237 -0.025977834 -0.077900191 -0.22136667 0.22133335 -20.7237 0 1496500 -20.7237 -20.7237 -0.040483764 -0.031568143 -0.047653269 -0.042229881 -20.7237 0 1496600 -20.723701 -20.723701 -0.00015427259 0.00010361683 0.00018714739 -0.00075358199 -20.723701 0 1496700 -20.723701 -20.723701 -1.2308491e-05 9.1242675e-06 -2.425861e-05 -2.1791132e-05 -20.723701 0 1496785 -20.723701 -20.723701 6.3422385e-07 3.2807357e-07 9.6023359e-07 6.1436439e-07 -20.723701 0 Loop time of 1.99317 on 1 procs for 660 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7232354744 -20.7237005097 -20.7237005097 Force two-norm initial, final = 0.132923 1.79934e-09 Force max component initial, final = 0.114444 1.22196e-09 Final line search alpha, max atom move = 1 1.22196e-09 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6376 | 1.6376 | 1.6376 | 0.0 | 82.16 Neigh | 0.037586 | 0.037586 | 0.037586 | 0.0 | 1.89 Comm | 0.070284 | 0.070284 | 0.070284 | 0.0 | 3.53 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.04 Other | | 0.2469 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54316 ave 54316 max 54316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54316 Ave neighs/atom = 468.241 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 : 1496785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496785 -20.715054 -20.715054 34.391111 -24.758333 31.885 96.046664 -20.715054 0 1496800 -20.715463 -20.715463 -1.1982349 6.4519618 -16.62569 6.5790232 -20.715463 0 1496900 -20.715558 -20.715558 -0.045447151 -0.35132098 -0.38836656 0.60334609 -20.715558 0 1497000 -20.715559 -20.715559 0.073984345 -0.20551997 0.086791674 0.34068133 -20.715559 0 1497100 -20.715559 -20.715559 -0.0081233109 -0.053501208 0.023034562 0.0060967132 -20.715559 0 1497200 -20.715559 -20.715559 -0.011937999 -0.047916242 -0.043224224 0.05532647 -20.715559 0 1497300 -20.715559 -20.715559 0.025920265 0.022550043 0.023691764 0.031518987 -20.715559 0 1497400 -20.715559 -20.715559 -0.0028834696 0.0025375042 0.0019744865 -0.013162399 -20.715559 0 1497500 -20.715559 -20.715559 -0.0003878467 -0.00067487801 0.00059104457 -0.0010797067 -20.715559 0 1497600 -20.715559 -20.715559 -0.00016667716 0.00050265471 -0.00079107282 -0.00021161336 -20.715559 0 1497700 -20.715559 -20.715559 -0.00022530853 -0.00027163613 -2.7061964e-05 -0.00037722749 -20.715559 0 1497800 -20.715559 -20.715559 -1.2914515e-05 9.261255e-07 -0.0001027831 6.3113431e-05 -20.715559 0 1497813 -20.715559 -20.715559 6.7612094e-06 2.1509966e-06 1.6980797e-07 1.7962824e-05 -20.715559 0 Loop time of 3.27313 on 1 procs for 1028 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.715053763 -20.7155593057 -20.7155593057 Force two-norm initial, final = 0.137092 3.87492e-08 Force max component initial, final = 0.12224 2.28604e-08 Final line search alpha, max atom move = 1 2.28604e-08 Iterations, force evaluations = 1028 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6248 | 2.6248 | 2.6248 | 0.0 | 80.19 Neigh | 0.03649 | 0.03649 | 0.03649 | 0.0 | 1.11 Comm | 0.17397 | 0.17397 | 0.17397 | 0.0 | 5.32 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.01 Modify | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.04 Other | | 0.4364 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54308 ave 54308 max 54308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54308 Ave neighs/atom = 468.172 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 : 1497813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497813 -20.707648 -20.707648 31.642167 -20.306487 26.562551 88.670437 -20.707648 0 1497900 -20.708072 -20.708072 0.16699454 -0.3940925 -0.021076421 0.91615254 -20.708072 0 1498000 -20.708077 -20.708077 -0.05601346 0.11968068 -0.12567622 -0.16204483 -20.708077 0 1498100 -20.708077 -20.708077 0.0028232063 0.00071289358 -0.0064591588 0.014215884 -20.708077 0 1498200 -20.708077 -20.708077 -0.0024290568 -0.0028434787 -0.0025846523 -0.0018590393 -20.708077 0 1498300 -20.708077 -20.708077 0.0017773113 0.0014943897 0.0011501318 0.0026874124 -20.708077 0 1498400 -20.708077 -20.708077 -0.00013216811 -0.00010607031 -9.1353004e-05 -0.00019908103 -20.708077 0 1498500 -20.708077 -20.708077 1.1748607e-05 4.5271188e-06 1.4152743e-06 2.9303428e-05 -20.708077 0 1498506 -20.708077 -20.708077 -3.4601235e-05 -2.9431419e-05 -2.8173089e-05 -4.6199197e-05 -20.708077 0 Loop time of 2.28127 on 1 procs for 693 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7076481694 -20.7080773474 -20.7080773474 Force two-norm initial, final = 0.124807 7.90774e-08 Force max component initial, final = 0.112883 5.88122e-08 Final line search alpha, max atom move = 1 5.88122e-08 Iterations, force evaluations = 693 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8342 | 1.8342 | 1.8342 | 0.0 | 80.40 Neigh | 0.039047 | 0.039047 | 0.039047 | 0.0 | 1.71 Comm | 0.13254 | 0.13254 | 0.13254 | 0.0 | 5.81 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.04 Other | | 0.2744 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54288 ave 54288 max 54288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54288 Ave neighs/atom = 468 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 : 1498506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498506 -20.701539 -20.701539 26.400185 -15.441544 20.904497 73.737601 -20.701539 0 1498600 -20.701836 -20.701836 1.2504078 1.3722843 0.68066837 1.6982709 -20.701836 0 1498700 -20.701838 -20.701838 -0.042558706 1.1730149 -0.90007142 -0.40061956 -20.701838 0 1498800 -20.701838 -20.701838 -0.062881171 0.052913955 -0.15667359 -0.084883875 -20.701838 0 1498900 -20.701838 -20.701838 0.010192603 -0.12077788 0.068197112 0.083158575 -20.701838 0 1499000 -20.701838 -20.701838 0.0016219612 0.0024812676 -0.0052552157 0.0076398317 -20.701838 0 1499100 -20.701838 -20.701838 0.00080644459 -0.0010135218 0.0010194459 0.0024134097 -20.701838 0 1499200 -20.701838 -20.701838 0.0010420442 -0.00091511325 0.00090850895 0.0031327369 -20.701838 0 1499300 -20.701838 -20.701838 9.5808424e-05 0.00011841698 9.8110488e-05 7.0897803e-05 -20.701838 0 1499400 -20.701838 -20.701838 1.412422e-05 1.9622452e-05 -2.0943237e-06 2.4844531e-05 -20.701838 0 1499484 -20.701838 -20.701838 -1.1261913e-07 -5.1816443e-07 1.1158129e-07 6.872575e-08 -20.701838 0 Loop time of 3.16572 on 1 procs for 978 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7015386197 -20.7018381612 -20.7018381612 Force two-norm initial, final = 0.103045 6.86191e-10 Force max component initial, final = 0.0938972 6.60018e-10 Final line search alpha, max atom move = 1 6.60018e-10 Iterations, force evaluations = 978 1955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6135 | 2.6135 | 2.6135 | 0.0 | 82.56 Neigh | 0.049666 | 0.049666 | 0.049666 | 0.0 | 1.57 Comm | 0.10723 | 0.10723 | 0.10723 | 0.0 | 3.39 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0050876 | 0.0050876 | 0.0050876 | 0.0 | 0.16 Other | | 0.39 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54302 ave 54302 max 54302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54302 Ave neighs/atom = 468.121 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 : 1499484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499484 -20.696985 -20.696985 19.764845 -10.907527 14.887329 55.314732 -20.696985 0 1499500 -20.697132 -20.697132 -10.171609 -7.489979 -4.7443608 -18.280489 -20.697132 0 1499600 -20.697155 -20.697155 0.28251654 0.45225753 0.27403505 0.12125704 -20.697155 0 1499700 -20.697156 -20.697156 0.012373665 0.41623526 -0.43940417 0.060289903 -20.697156 0 1499800 -20.697156 -20.697156 -0.024176817 -0.041862188 -0.046486535 0.015818272 -20.697156 0 1499900 -20.697156 -20.697156 -0.026855733 -0.021773497 -0.029492904 -0.029300797 -20.697156 0 1500000 -20.697156 -20.697156 -0.00091402987 0.0017414477 -0.0020343612 -0.0024491761 -20.697156 0 1500100 -20.697156 -20.697156 -0.00014553026 -0.0010394437 0.00081211393 -0.00020926097 -20.697156 0 1500190 -20.697156 -20.697156 9.0464787e-07 3.1542507e-06 -5.6464296e-06 5.2061226e-06 -20.697156 0 Loop time of 2.35187 on 1 procs for 706 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6969848833 -20.6971556703 -20.6971556703 Force two-norm initial, final = 0.0768846 4.52887e-07 Force max component initial, final = 0.0704532 7.6887e-08 Final line search alpha, max atom move = 0.5 3.84435e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.928 | 1.928 | 1.928 | 0.0 | 81.98 Neigh | 0.047878 | 0.047878 | 0.047878 | 0.0 | 2.04 Comm | 0.10314 | 0.10314 | 0.10314 | 0.0 | 4.39 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.0052841 | 0.0052841 | 0.0052841 | 0.0 | 0.22 Other | | 0.2674 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54331 ave 54331 max 54331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54331 Ave neighs/atom = 468.371 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 : 1500190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500190 -20.694124 -20.694124 12.006102 -7.2666016 8.7533885 34.531518 -20.694124 0 1500200 -20.69418 -20.69418 7.3650401 7.5479237 5.8964735 8.6507231 -20.69418 0 1500300 -20.694193 -20.694193 0.11145422 -0.050724485 0.36631065 0.018776478 -20.694193 0 1500400 -20.694194 -20.694194 0.054004504 0.039054092 0.084362264 0.038597156 -20.694194 0 1500500 -20.694194 -20.694194 0.054794676 0.036099087 0.09082199 0.037462951 -20.694194 0 1500600 -20.694194 -20.694194 -0.015147075 -0.00089889251 0.00056047305 -0.045102804 -20.694194 0 1500700 -20.694194 -20.694194 -0.0026584602 -0.0042273143 -0.011263933 0.0075158664 -20.694194 0 1500800 -20.694194 -20.694194 0.004698603 0.0046816197 0.0072204643 0.0021937252 -20.694194 0 1500896 -20.694194 -20.694194 -1.1127986e-06 1.0434476e-06 -5.4520703e-06 1.070227e-06 -20.694194 0 Loop time of 1.57511 on 1 procs for 706 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6941242811 -20.6941936212 -20.6941936212 Force two-norm initial, final = 0.0479964 1.97527e-07 Force max component initial, final = 0.0439896 3.83014e-08 Final line search alpha, max atom move = 0.5 1.91507e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3668 | 1.3668 | 1.3668 | 0.0 | 86.77 Neigh | 0.024064 | 0.024064 | 0.024064 | 0.0 | 1.53 Comm | 0.035992 | 0.035992 | 0.035992 | 0.0 | 2.29 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.05 Other | | 0.1473 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54263 ave 54263 max 54263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54263 Ave neighs/atom = 467.784 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 : 1500896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500896 -20.693003 -20.693003 4.7790452 -2.8606995 3.427114 13.770721 -20.693003 0 1500900 -20.693006 -20.693006 -11.550204 -19.275635 -19.35311 3.9781322 -20.693006 0 1501000 -20.693016 -20.693016 -0.0090806755 -0.02750777 0.015653042 -0.015387298 -20.693016 0 1501100 -20.693016 -20.693016 0.0082939975 0.01098198 0.0053466611 0.0085533513 -20.693016 0 1501200 -20.693016 -20.693016 -8.7108278e-07 4.2999127e-05 8.5822575e-05 -0.00013143495 -20.693016 0 1501251 -20.693016 -20.693016 -1.0450972e-07 5.7408647e-06 6.3651714e-06 -1.2419565e-05 -20.693016 0 Loop time of 0.992185 on 1 procs for 355 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6930027935 -20.6930156769 -20.6930156769 Force two-norm initial, final = 0.0192072 6.13538e-08 Force max component initial, final = 0.0175443 1.58229e-08 Final line search alpha, max atom move = 0.5 7.91143e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83552 | 0.83552 | 0.83552 | 0.0 | 84.21 Neigh | 0.0043519 | 0.0043519 | 0.0043519 | 0.0 | 0.44 Comm | 0.061147 | 0.061147 | 0.061147 | 0.0 | 6.16 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.04 Other | | 0.09072 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54288 ave 54288 max 54288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54288 Ave neighs/atom = 468 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 : 1501251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501251 -20.69364 -20.69364 -2.7259953 1.1747233 -1.902038 -7.4506712 -20.69364 0 1501300 -20.693644 -20.693644 0.00025003377 0.082543454 -0.11232057 0.030527219 -20.693644 0 1501400 -20.693644 -20.693644 0.0083742358 -0.020974901 -0.062785824 0.10888343 -20.693644 0 1501500 -20.693644 -20.693644 0.02439832 -0.045673347 -0.0013961763 0.12026448 -20.693644 0 1501600 -20.693644 -20.693644 0.01364559 -0.0029998693 0.053894448 -0.0099578094 -20.693644 0 1501700 -20.693644 -20.693644 -0.00036207511 2.1142076e-05 -0.00022321121 -0.00088415619 -20.693644 0 1501800 -20.693644 -20.693644 0.00019600259 -0.00033162621 -0.00017242754 0.0010920615 -20.693644 0 1501848 -20.693644 -20.693644 1.0724596e-05 -0.00012013846 -4.5020679e-06 0.00015681431 -20.693644 0 Loop time of 1.71048 on 1 procs for 597 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6936396198 -20.6936443972 -20.6936443972 Force two-norm initial, final = 0.0104119 3.03229e-07 Force max component initial, final = 0.00949281 1.99796e-07 Final line search alpha, max atom move = 1 1.99796e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4746 | 1.4746 | 1.4746 | 0.0 | 86.21 Neigh | 0.01742 | 0.01742 | 0.01742 | 0.0 | 1.02 Comm | 0.045607 | 0.045607 | 0.045607 | 0.0 | 2.67 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.04 Other | | 0.1721 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54267 ave 54267 max 54267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54267 Ave neighs/atom = 467.819 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 : 1501848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501848 -20.696024 -20.696024 -9.3343754 5.6536292 -6.6215343 -27.035221 -20.696024 0 1501900 -20.696066 -20.696066 -0.02466964 0.94702701 1.3136025 -2.3346384 -20.696066 0 1502000 -20.696069 -20.696069 0.023750143 0.14645918 0.15586312 -0.23107187 -20.696069 0 1502100 -20.696069 -20.696069 -0.00053634747 0.0089102456 0.0076693602 -0.018188648 -20.696069 0 1502200 -20.696069 -20.696069 -0.00068054625 -0.0019046822 0.0018777079 -0.0020146644 -20.696069 0 1502300 -20.696069 -20.696069 -0.00095183045 -0.00030211909 -0.001791939 -0.00076143323 -20.696069 0 1502400 -20.696069 -20.696069 -0.00091634066 0.00010648958 -0.0019962203 -0.00085929128 -20.696069 0 1502500 -20.696069 -20.696069 -3.1087422e-05 -0.00011642108 -5.0503559e-05 7.366237e-05 -20.696069 0 1502554 -20.696069 -20.696069 -1.3197098e-07 1.2796981e-05 1.0908223e-05 -2.4101117e-05 -20.696069 0 Loop time of 2.14568 on 1 procs for 706 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6960241433 -20.696068648 -20.696068648 Force two-norm initial, final = 0.0374835 7.11822e-08 Force max component initial, final = 0.0344444 3.07065e-08 Final line search alpha, max atom move = 0.5 1.53533e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8527 | 1.8527 | 1.8527 | 0.0 | 86.35 Neigh | 0.021667 | 0.021667 | 0.021667 | 0.0 | 1.01 Comm | 0.070544 | 0.070544 | 0.070544 | 0.0 | 3.29 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.04 Other | | 0.1998 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54283 ave 54283 max 54283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54283 Ave neighs/atom = 467.957 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 : 1502554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502554 -20.700118 -20.700118 -16.182009 9.6458026 -12.163749 -46.02808 -20.700118 0 1502600 -20.700241 -20.700241 -1.2101773 -3.1917167 -0.0031423567 -0.43567285 -20.700241 0 1502700 -20.700246 -20.700246 0.065304327 0.10798391 0.069290642 0.018638428 -20.700246 0 1502800 -20.700246 -20.700246 -0.0011462212 -0.008358605 0.0074651751 -0.0025452337 -20.700246 0 1502900 -20.700246 -20.700246 -0.0016538842 -0.0010648027 -0.0031771058 -0.0007197442 -20.700246 0 1503000 -20.700246 -20.700246 -0.00015739032 -0.00024451663 -8.3987167e-05 -0.00014366716 -20.700246 0 1503100 -20.700246 -20.700246 -4.226004e-06 -8.5408761e-07 -6.9834192e-06 -4.8405053e-06 -20.700246 0 1503200 -20.700246 -20.700246 -3.9467642e-09 -3.931974e-09 -3.69909e-09 -4.2092285e-09 -20.700246 0 1503208 -20.700246 -20.700246 -3.2149104e-08 -5.4930051e-08 -1.2149104e-08 -2.9368158e-08 -20.700246 0 Loop time of 2.18832 on 1 procs for 654 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7001182707 -20.7002457449 -20.7002457449 Force two-norm initial, final = 0.0640257 8.18772e-11 Force max component initial, final = 0.0586374 6.9965e-11 Final line search alpha, max atom move = 1 6.9965e-11 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8357 | 1.8357 | 1.8357 | 0.0 | 83.89 Neigh | 0.053556 | 0.053556 | 0.053556 | 0.0 | 2.45 Comm | 0.069778 | 0.069778 | 0.069778 | 0.0 | 3.19 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.04 Other | | 0.2283 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54279 ave 54279 max 54279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54279 Ave neighs/atom = 467.922 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 : 1503208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503208 -20.705802 -20.705802 -22.501037 12.898997 -17.244462 -63.157647 -20.705802 0 1503300 -20.706043 -20.706043 -0.60080788 -0.98257951 -0.19383415 -0.62600998 -20.706043 0 1503400 -20.706044 -20.706044 -0.0055911485 0.061363009 -0.027894377 -0.050242078 -20.706044 0 1503500 -20.706044 -20.706044 -0.029177857 -0.0096150863 0.073890329 -0.15180881 -20.706044 0 1503600 -20.706044 -20.706044 -0.01854105 -0.055665061 -0.062766549 0.062808458 -20.706044 0 1503700 -20.706044 -20.706044 -0.0032848295 -0.0015062071 -0.0063123306 -0.0020359509 -20.706044 0 1503800 -20.706044 -20.706044 0.00071518358 0.0014929109 0.0016411843 -0.00098854446 -20.706044 0 1503900 -20.706044 -20.706044 0.00011443804 -0.0015680089 0.00054696052 0.0013643624 -20.706044 0 1504000 -20.706044 -20.706044 8.6280544e-05 -0.00055517765 0.0005273383 0.00028668098 -20.706044 0 1504030 -20.706044 -20.706044 0.00062371923 0.00087047933 0.00026179198 0.00073888639 -20.706044 0 Loop time of 2.69521 on 1 procs for 822 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7058017387 -20.7060437231 -20.7060437231 Force two-norm initial, final = 0.0879185 1.50953e-06 Force max component initial, final = 0.0804476 1.10849e-06 Final line search alpha, max atom move = 1 1.10849e-06 Iterations, force evaluations = 822 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2249 | 2.2249 | 2.2249 | 0.0 | 82.55 Neigh | 0.025069 | 0.025069 | 0.025069 | 0.0 | 0.93 Comm | 0.18156 | 0.18156 | 0.18156 | 0.0 | 6.74 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.04 Other | | 0.2625 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54258 ave 54258 max 54258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54258 Ave neighs/atom = 467.741 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504030 -20.712844 -20.712844 -27.389693 16.945163 -22.070713 -77.043528 -20.712844 0 1504100 -20.713199 -20.713199 3.0898907 9.2640478 -4.883272 4.8888965 -20.713199 0 1504200 -20.713208 -20.713208 -0.44900226 -0.72613979 0.019193032 -0.64006001 -20.713208 0 1504300 -20.713208 -20.713208 -0.1041442 -0.22259695 -0.12614135 0.036305705 -20.713208 0 1504400 -20.713208 -20.713208 0.0082979989 -0.019770541 0.040990808 0.0036737293 -20.713208 0 1504500 -20.713208 -20.713208 -0.00015713804 -0.00011387267 -0.00019813914 -0.00015940231 -20.713208 0 1504600 -20.713208 -20.713208 -5.2895498e-08 -9.8844698e-08 -1.4225701e-08 -4.5616094e-08 -20.713208 0 Loop time of 1.84888 on 1 procs for 570 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7128438367 -20.7132080824 -20.7132080824 Force two-norm initial, final = 0.107867 8.18592e-10 Force max component initial, final = 0.0981148 1.44583e-10 Final line search alpha, max atom move = 1 1.44583e-10 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4832 | 1.4832 | 1.4832 | 0.0 | 80.22 Neigh | 0.052165 | 0.052165 | 0.052165 | 0.0 | 2.82 Comm | 0.13992 | 0.13992 | 0.13992 | 0.0 | 7.57 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.03 Other | | 0.1728 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54279 ave 54279 max 54279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54279 Ave neighs/atom = 467.922 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 : 1504600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504600 -20.720811 -20.720811 -30.380799 20.625813 -26.897795 -84.870415 -20.720811 0 1504700 -20.721263 -20.721263 0.45754791 0.25504675 -0.56992219 1.6875192 -20.721263 0 1504800 -20.721264 -20.721264 -0.31805895 -0.68017284 0.012111504 -0.28611552 -20.721264 0 1504900 -20.721265 -20.721265 -0.1765934 -0.38316249 -0.021371499 -0.1252462 -20.721265 0 1505000 -20.721265 -20.721265 -0.020108074 -0.027050482 -0.0082413177 -0.025032423 -20.721265 0 1505100 -20.721265 -20.721265 -0.015413339 -0.048446803 -0.024939786 0.027146571 -20.721265 0 1505200 -20.721265 -20.721265 -0.0078171726 -0.012698779 -0.0042625642 -0.0064901742 -20.721265 0 1505300 -20.721265 -20.721265 -0.00020129621 0.0016354734 0.0028611917 -0.0051005537 -20.721265 0 1505380 -20.721265 -20.721265 0.00034394683 0.00011227951 0.00038394394 0.00053561704 -20.721265 0 Loop time of 1.97293 on 1 procs for 780 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7208108913 -20.7212647898 -20.7212647898 Force two-norm initial, final = 0.120304 8.97141e-07 Force max component initial, final = 0.108055 6.81971e-07 Final line search alpha, max atom move = 1 6.81971e-07 Iterations, force evaluations = 780 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6543 | 1.6543 | 1.6543 | 0.0 | 83.85 Neigh | 0.046857 | 0.046857 | 0.046857 | 0.0 | 2.37 Comm | 0.055495 | 0.055495 | 0.055495 | 0.0 | 2.81 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.04 Other | | 0.2153 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54301 ave 54301 max 54301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54301 Ave neighs/atom = 468.112 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 : 1505380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505380 -20.728914 -20.728914 -30.167879 25.171791 -30.777268 -84.898161 -20.728914 0 1505400 -20.729313 -20.729313 20.055631 6.73086 34.734016 18.702016 -20.729313 0 1505500 -20.729372 -20.729372 -0.16461231 1.6718603 1.1484214 -3.3141186 -20.729372 0 1505600 -20.729373 -20.729373 -0.080887575 0.12460975 -0.10160324 -0.26566924 -20.729373 0 1505700 -20.729373 -20.729373 0.10508112 0.29132545 -0.045452907 0.069370828 -20.729373 0 1505800 -20.729373 -20.729373 -0.020412045 0.026796 -0.039455594 -0.048576541 -20.729373 0 1505896 -20.729373 -20.729373 -0.00050288941 -0.00039614349 -0.00045371172 -0.00065881301 -20.729373 0 Loop time of 1.81778 on 1 procs for 516 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.728913524 -20.7293728211 -20.7293728211 Force two-norm initial, final = 0.12321 1.45898e-06 Force max component initial, final = 0.108061 8.3861e-07 Final line search alpha, max atom move = 1 8.3861e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4303 | 1.4303 | 1.4303 | 0.0 | 78.69 Neigh | 0.075982 | 0.075982 | 0.075982 | 0.0 | 4.18 Comm | 0.064837 | 0.064837 | 0.064837 | 0.0 | 3.57 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.012964 | 0.012964 | 0.012964 | 0.0 | 0.71 Other | | 0.2335 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54305 ave 54305 max 54305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54305 Ave neighs/atom = 468.147 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 : 1505896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505896 -20.735872 -20.735872 -24.827159 29.449696 -33.449715 -70.481458 -20.735872 0 1505900 -20.736017 -20.736017 -0.71944477 57.628057 22.676414 -82.462806 -20.736017 0 1506000 -20.736206 -20.736206 -0.62242486 -0.4847351 -0.75987131 -0.62266819 -20.736206 0 1506100 -20.736207 -20.736207 0.0019348097 -0.046245352 0.0029125272 0.049137254 -20.736207 0 1506200 -20.736207 -20.736207 -0.055523411 0.0020013852 -0.091031364 -0.077540253 -20.736207 0 1506300 -20.736207 -20.736207 0.01275374 0.015767521 0.027479673 -0.0049859729 -20.736207 0 1506400 -20.736207 -20.736207 0.00040841752 -0.00029628921 -3.1478634e-05 0.0015530204 -20.736207 0 1506500 -20.736207 -20.736207 -0.00024134503 -0.00089988258 -0.00025064906 0.00042649654 -20.736207 0 1506600 -20.736207 -20.736207 7.6340377e-07 -0.00019820341 0.00023640426 -3.5910641e-05 -20.736207 0 1506602 -20.736207 -20.736207 -2.3692987e-07 2.5664383e-06 -3.4300003e-06 1.5277248e-07 -20.736207 0 Loop time of 2.24571 on 1 procs for 706 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7358718855 -20.7362071389 -20.7362071389 Force two-norm initial, final = 0.109294 5.08785e-08 Force max component initial, final = 0.0896874 1.54252e-08 Final line search alpha, max atom move = 0.5 7.71259e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9017 | 1.9017 | 1.9017 | 0.0 | 84.68 Neigh | 0.042295 | 0.042295 | 0.042295 | 0.0 | 1.88 Comm | 0.096063 | 0.096063 | 0.096063 | 0.0 | 4.28 Output | 0.020273 | 0.020273 | 0.020273 | 0.0 | 0.90 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.04 Other | | 0.1845 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54325 ave 54325 max 54325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54325 Ave neighs/atom = 468.319 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 : 1506602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506602 -20.739916 -20.739916 -13.488676 32.952314 -33.944775 -39.473566 -20.739916 0 1506700 -20.740035 -20.740035 -1.5252162 -1.0645552 -1.0738208 -2.4372725 -20.740035 0 1506800 -20.740037 -20.740037 -0.35980701 -0.4156959 -0.76574691 0.1020218 -20.740037 0 1506900 -20.740038 -20.740038 0.16863208 0.41350888 0.42382756 -0.3314402 -20.740038 0 1507000 -20.740038 -20.740038 -0.0077167163 -0.0056252096 -0.0023928168 -0.015132123 -20.740038 0 1507097 -20.740038 -20.740038 0.0003984959 0.0089655296 -0.0040319834 -0.0037380585 -20.740038 0 Loop time of 1.46463 on 1 procs for 495 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7399161776 -20.7400380093 -20.7400380093 Force two-norm initial, final = 0.0799223 1.3915e-05 Force max component initial, final = 0.050219 1.14022e-05 Final line search alpha, max atom move = 1 1.14022e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1855 | 1.1855 | 1.1855 | 0.0 | 80.94 Neigh | 0.042223 | 0.042223 | 0.042223 | 0.0 | 2.88 Comm | 0.053869 | 0.053869 | 0.053869 | 0.0 | 3.68 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.04 Other | | 0.1824 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54433 ave 54433 max 54433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54433 Ave neighs/atom = 469.25 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 : 1507097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507097 -20.739135 -20.739135 4.1055394 34.769747 -31.670224 9.2170951 -20.739135 0 1507100 -20.739145 -20.739145 -4.5303183 -17.353039 1.6186734 2.1434106 -20.739145 0 1507200 -20.739163 -20.739163 -0.36683402 -3.0814481e-05 -0.88408548 -0.21638576 -20.739163 0 1507300 -20.739163 -20.739163 -0.061925614 -0.093460978 0.029879424 -0.12219529 -20.739163 0 1507400 -20.739163 -20.739163 -0.36481988 -0.057418852 -0.49732135 -0.53971944 -20.739163 0 1507500 -20.739163 -20.739163 0.033153234 0.042012625 -0.060742149 0.11818923 -20.739163 0 1507600 -20.739163 -20.739163 0.0015825281 0.0087980593 0.0054385624 -0.0094890374 -20.739163 0 1507700 -20.739163 -20.739163 -0.03804234 -0.091298315 -0.026673059 0.0038443532 -20.739163 0 1507800 -20.739163 -20.739163 -0.057352946 -0.023818299 -0.033345169 -0.11489537 -20.739163 0 1507900 -20.739163 -20.739163 -0.021974662 -0.039557286 -0.0016220632 -0.024744635 -20.739163 0 1508000 -20.739163 -20.739163 0.0048002992 0.0014182233 0.0085023322 0.0044803421 -20.739163 0 1508011 -20.739163 -20.739163 0.0023496727 0.0030892488 0.00262769 0.0013320791 -20.739163 0 Loop time of 2.71287 on 1 procs for 914 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7391346704 -20.7391632232 -20.7391632232 Force two-norm initial, final = 0.061348 5.8038e-06 Force max component initial, final = 0.0442297 3.92911e-06 Final line search alpha, max atom move = 1 3.92911e-06 Iterations, force evaluations = 914 1827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2974 | 2.2974 | 2.2974 | 0.0 | 84.69 Neigh | 0.0056791 | 0.0056791 | 0.0056791 | 0.0 | 0.21 Comm | 0.14019 | 0.14019 | 0.14019 | 0.0 | 5.17 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.04 Other | | 0.2684 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54508 ave 54508 max 54508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54508 Ave neighs/atom = 469.897 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 : 1508011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508011 -20.732442 -20.732442 26.680549 33.712649 -26.149726 72.478725 -20.732442 0 1508100 -20.732756 -20.732756 -1.864557 -2.8697194 -0.95899858 -1.7649529 -20.732756 0 1508200 -20.732758 -20.732758 0.52021109 0.80597468 0.30510536 0.44955324 -20.732758 0 1508300 -20.732759 -20.732759 0.10925945 0.4078662 -0.1837985 0.10371064 -20.732759 0 1508400 -20.73276 -20.73276 0.030513501 -0.10907203 0.29065754 -0.090045002 -20.73276 0 1508500 -20.73276 -20.73276 0.022048833 0.027169473 0.018581058 0.020395967 -20.73276 0 1508541 -20.73276 -20.73276 -0.00013972748 0.00046911436 -3.9360924e-05 -0.00084893587 -20.73276 0 Loop time of 1.73175 on 1 procs for 530 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7324419144 -20.7327597152 -20.7327597152 Force two-norm initial, final = 0.110411 1.43409e-06 Force max component initial, final = 0.0922011 1.07988e-06 Final line search alpha, max atom move = 1 1.07988e-06 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.349 | 1.349 | 1.349 | 0.0 | 77.90 Neigh | 0.038734 | 0.038734 | 0.038734 | 0.0 | 2.24 Comm | 0.086672 | 0.086672 | 0.086672 | 0.0 | 5.00 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.05 Other | | 0.2563 | | | 14.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54476 ave 54476 max 54476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54476 Ave neighs/atom = 469.621 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 : 1508541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508541 -20.720447 -20.720447 47.909394 29.069332 -18.97131 133.63016 -20.720447 0 1508600 -20.721399 -20.721399 3.6156579 6.3303709 6.5506916 -2.0340889 -20.721399 0 1508700 -20.721431 -20.721431 -0.9945515 0.73489746 -4.1314423 0.41289034 -20.721431 0 1508800 -20.721433 -20.721433 -0.18207522 0.49058775 -0.73390489 -0.30290852 -20.721433 0 1508900 -20.721433 -20.721433 0.0011060406 -0.015310444 0.020326289 -0.0016977223 -20.721433 0 1509000 -20.721433 -20.721433 0.0037304362 -0.10595662 -0.017374438 0.13452237 -20.721433 0 1509100 -20.721433 -20.721433 -0.0040429242 -0.010528862 -0.0017502337 0.00015032307 -20.721433 0 1509200 -20.721433 -20.721433 -0.00055579273 -0.00097169779 -0.00075959499 6.3914576e-05 -20.721433 0 1509288 -20.721433 -20.721433 -3.8689264e-06 -3.6915447e-06 5.2306218e-07 -8.4382967e-06 -20.721433 0 Loop time of 2.29453 on 1 procs for 747 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7204472921 -20.7214331983 -20.7214331983 Force two-norm initial, final = 0.182501 8.23049e-08 Force max component initial, final = 0.170027 1.8493e-08 Final line search alpha, max atom move = 0.5 9.24652e-09 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8883 | 1.8883 | 1.8883 | 0.0 | 82.29 Neigh | 0.11791 | 0.11791 | 0.11791 | 0.0 | 5.14 Comm | 0.13011 | 0.13011 | 0.13011 | 0.0 | 5.67 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.0010896 | 0.0010896 | 0.0010896 | 0.0 | 0.05 Other | | 0.157 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54468 ave 54468 max 54468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54468 Ave neighs/atom = 469.552 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509288 -20.705192 -20.705192 62.934355 20.552822 -11.840729 180.09097 -20.705192 0 1509300 -20.706555 -20.706555 -2.8789084 -4.4771426 -10.564737 6.4051541 -20.706555 0 1509400 -20.706872 -20.706872 -1.4580637 -1.9513713 2.6271905 -5.0500103 -20.706872 0 1509500 -20.706876 -20.706876 -0.067509385 -0.0014238537 -0.05104848 -0.15005582 -20.706876 0 1509600 -20.706876 -20.706876 -0.015633678 0.016340335 -0.039359016 -0.023882354 -20.706876 0 1509700 -20.706876 -20.706876 0.15225478 0.13890283 0.14802428 0.16983724 -20.706876 0 1509800 -20.706876 -20.706876 -0.0039804064 -0.0039092763 -0.0031210967 -0.0049108463 -20.706876 0 1509900 -20.706876 -20.706876 0.0014798795 0.002896321 0.00098571417 0.00055760326 -20.706876 0 1510000 -20.706876 -20.706876 -1.8682055e-05 -3.7180424e-05 -4.3278088e-05 2.4412348e-05 -20.706876 0 1510100 -20.706876 -20.706876 -5.9405864e-05 5.2587614e-06 -3.9141443e-06 -0.00017956221 -20.706876 0 1510200 -20.706876 -20.706876 3.7069263e-06 6.6299848e-06 6.4531825e-06 -1.9623884e-06 -20.706876 0 1510300 -20.706876 -20.706876 1.6941242e-07 -2.8891109e-07 -4.7712349e-07 1.2742718e-06 -20.706876 0 1510400 -20.706876 -20.706876 2.6489033e-09 1.035722e-08 -6.0704517e-09 3.6599421e-09 -20.706876 0 1510413 -20.706876 -20.706876 -2.4199343e-09 -6.0101341e-09 -8.3227369e-09 7.073068e-09 -20.706876 0 Loop time of 2.7203 on 1 procs for 1125 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7051919901 -20.7068758536 -20.7068758536 Force two-norm initial, final = 0.240379 2.54915e-11 Force max component initial, final = 0.229227 1.05989e-11 Final line search alpha, max atom move = 1 1.05989e-11 Iterations, force evaluations = 1125 2247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1828 | 2.1828 | 2.1828 | 0.0 | 80.24 Neigh | 0.10198 | 0.10198 | 0.10198 | 0.0 | 3.75 Comm | 0.089593 | 0.089593 | 0.089593 | 0.0 | 3.29 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.05 Other | | 0.3444 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54457 ave 54457 max 54457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54457 Ave neighs/atom = 469.457 Neighbor list builds = 47 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 : 1510413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510413 -20.688893 -20.688893 70.72582 11.92453 -6.0732393 206.32617 -20.688893 0 1510500 -20.690977 -20.690977 -0.67546821 -0.71919576 -0.55602692 -0.75118194 -20.690977 0 1510600 -20.690988 -20.690988 0.089383552 0.47994245 -0.030674832 -0.18111696 -20.690988 0 1510700 -20.690988 -20.690988 0.022601597 -0.061999374 0.17377946 -0.043975301 -20.690988 0 1510800 -20.690988 -20.690988 0.00061203394 0.0032945074 0.0099024258 -0.011360831 -20.690988 0 1510819 -20.690988 -20.690988 -3.6818894e-06 8.2089492e-05 -5.5341099e-05 -3.7794062e-05 -20.690988 0 Loop time of 1.24898 on 1 procs for 406 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6888926108 -20.6909880044 -20.6909880044 Force two-norm initial, final = 0.273449 1.23547e-06 Force max component initial, final = 0.262749 2.9662e-07 Final line search alpha, max atom move = 0.5 1.4831e-07 Iterations, force evaluations = 406 811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95245 | 0.95245 | 0.95245 | 0.0 | 76.26 Neigh | 0.080486 | 0.080486 | 0.080486 | 0.0 | 6.44 Comm | 0.042953 | 0.042953 | 0.042953 | 0.0 | 3.44 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.04 Other | | 0.1726 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54465 ave 54465 max 54465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54465 Ave neighs/atom = 469.526 Neighbor list builds = 47 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 : 1510819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510819 -20.673112 -20.673112 70.681101 3.910448 -2.428382 210.56124 -20.673112 0 1510900 -20.675203 -20.675203 0.71843466 1.1062981 0.3541569 0.69484902 -20.675203 0 1511000 -20.675251 -20.675251 -0.14566888 0.317674 -0.030822304 -0.72385835 -20.675251 0 1511100 -20.675251 -20.675251 0.1403749 -0.20749318 0.15419655 0.47442134 -20.675251 0 1511200 -20.675252 -20.675252 -0.0077183018 0.0090948339 -0.0047100312 -0.027539708 -20.675252 0 1511300 -20.675252 -20.675252 -0.0003966229 0.0036668927 -0.00050057579 -0.0043561856 -20.675252 0 1511400 -20.675252 -20.675252 -2.2337899e-06 -2.5100463e-06 -8.7260882e-07 -3.3187147e-06 -20.675252 0 1511500 -20.675252 -20.675252 -7.6207837e-09 -1.0720387e-08 -1.355959e-08 1.4176263e-09 -20.675252 0 1511540 -20.675252 -20.675252 -1.4953767e-09 1.0346112e-08 -2.8337554e-09 -1.1998486e-08 -20.675252 0 Loop time of 2.22493 on 1 procs for 721 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6731121808 -20.6752515174 -20.6752515174 Force two-norm initial, final = 0.278483 2.5046e-11 Force max component initial, final = 0.268293 1.52873e-11 Final line search alpha, max atom move = 1 1.52873e-11 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8276 | 1.8276 | 1.8276 | 0.0 | 82.14 Neigh | 0.099868 | 0.099868 | 0.099868 | 0.0 | 4.49 Comm | 0.10607 | 0.10607 | 0.10607 | 0.0 | 4.77 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.04 Other | | 0.1904 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54455 ave 54455 max 54455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54455 Ave neighs/atom = 469.44 Neighbor list builds = 61 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 : 1511540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511540 -20.658667 -20.658667 66.019503 -2.4513695 -0.53371726 201.0436 -20.658667 0 1511600 -20.66054 -20.66054 -10.986105 -20.410376 -6.8697793 -5.678161 -20.66054 0 1511700 -20.660593 -20.660593 -1.116109 -1.1677942 -1.2186687 -0.96186416 -20.660593 0 1511800 -20.660594 -20.660594 -0.010549596 -0.00053020305 -0.019255056 -0.011863528 -20.660594 0 1511900 -20.660594 -20.660594 0.085637132 0.085980113 0.03076322 0.14016806 -20.660594 0 1512000 -20.660594 -20.660594 5.3745026e-06 -3.3965333e-05 0.012711103 -0.012661014 -20.660594 0 1512100 -20.660594 -20.660594 -0.00010470084 -9.8943165e-05 -0.00020901119 -6.1481542e-06 -20.660594 0 1512200 -20.660594 -20.660594 3.5364018e-05 1.2415156e-05 4.0990353e-05 5.2686546e-05 -20.660594 0 1512246 -20.660594 -20.660594 1.4897384e-07 1.2365753e-07 1.6528748e-07 1.579765e-07 -20.660594 0 Loop time of 2.35046 on 1 procs for 706 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6586671728 -20.6605936361 -20.6605936361 Force two-norm initial, final = 0.26574 1.13301e-09 Force max component initial, final = 0.256318 2.24536e-10 Final line search alpha, max atom move = 0.5 1.12268e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9241 | 1.9241 | 1.9241 | 0.0 | 81.86 Neigh | 0.13712 | 0.13712 | 0.13712 | 0.0 | 5.83 Comm | 0.10603 | 0.10603 | 0.10603 | 0.0 | 4.51 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.04 Other | | 0.1822 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54427 ave 54427 max 54427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54427 Ave neighs/atom = 469.198 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 : 1512246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512246 -20.645892 -20.645892 59.793422 -5.2903908 0.64091656 184.02974 -20.645892 0 1512300 -20.647448 -20.647448 -11.977909 -6.0854754 -14.938482 -14.90977 -20.647448 0 1512400 -20.647492 -20.647492 -0.75104505 -0.96283738 -0.67520911 -0.61508865 -20.647492 0 1512500 -20.647493 -20.647493 -0.02085977 -0.021279206 -0.024786974 -0.016513129 -20.647493 0 1512600 -20.647493 -20.647493 -0.0004513997 -0.00066339234 0.00013412962 -0.00082493639 -20.647493 0 1512700 -20.647493 -20.647493 0.0027087906 -0.0063353312 0.0010628602 0.013398843 -20.647493 0 1512800 -20.647493 -20.647493 0.0025717991 0.001838731 0.0015293091 0.0043473572 -20.647493 0 1512900 -20.647493 -20.647493 0.0026284165 0.0032214428 0.0031826405 0.0014811661 -20.647493 0 1512956 -20.647493 -20.647493 1.6384802e-07 7.7215836e-07 -1.8274967e-06 1.5468824e-06 -20.647493 0 Loop time of 2.09999 on 1 procs for 710 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6458917114 -20.6474926454 -20.6474926454 Force two-norm initial, final = 0.243176 3.0073e-07 Force max component initial, final = 0.234762 5.45743e-08 Final line search alpha, max atom move = 0.5 2.72871e-08 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6638 | 1.6638 | 1.6638 | 0.0 | 79.23 Neigh | 0.076353 | 0.076353 | 0.076353 | 0.0 | 3.64 Comm | 0.10077 | 0.10077 | 0.10077 | 0.0 | 4.80 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.04 Other | | 0.2581 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54380 ave 54380 max 54380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54380 Ave neighs/atom = 468.793 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 : 1512956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512956 -20.634884 -20.634884 52.165249 -7.4920008 1.4026511 162.5851 -20.634884 0 1513000 -20.636059 -20.636059 1.9288559 1.7999317 1.8895501 2.097086 -20.636059 0 1513100 -20.636131 -20.636131 -0.37719361 -0.31720025 -0.69612219 -0.1182584 -20.636131 0 1513200 -20.636132 -20.636132 0.64109985 0.40819311 0.74146187 0.77364457 -20.636132 0 1513300 -20.636132 -20.636132 -0.13646004 -0.21129185 -0.12921322 -0.068875039 -20.636132 0 1513400 -20.636132 -20.636132 0.005081242 0.081530818 -0.030420848 -0.035866244 -20.636132 0 1513500 -20.636132 -20.636132 0.0079993775 -0.00090772961 0.016086647 0.0088192154 -20.636132 0 1513600 -20.636132 -20.636132 0.00028499289 0.0026013914 -0.0019682176 0.00022180483 -20.636132 0 1513700 -20.636132 -20.636132 2.0456259e-05 2.5226793e-05 5.8649717e-05 -2.2507733e-05 -20.636132 0 1513724 -20.636132 -20.636132 -2.258245e-05 2.9055522e-05 -0.00010070824 3.9053721e-06 -20.636132 0 Loop time of 2.32531 on 1 procs for 768 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6348843085 -20.6361318073 -20.6361318073 Force two-norm initial, final = 0.214857 1.34238e-07 Force max component initial, final = 0.207518 1.28597e-07 Final line search alpha, max atom move = 1 1.28597e-07 Iterations, force evaluations = 768 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9137 | 1.9137 | 1.9137 | 0.0 | 82.30 Neigh | 0.12214 | 0.12214 | 0.12214 | 0.0 | 5.25 Comm | 0.070662 | 0.070662 | 0.070662 | 0.0 | 3.04 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.04 Other | | 0.2177 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54294 ave 54294 max 54294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54294 Ave neighs/atom = 468.052 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 : 1513724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513724 -20.625633 -20.625633 43.649173 -8.7954059 1.681754 138.06117 -20.625633 0 1513800 -20.626536 -20.626536 -0.082680415 -0.29432878 0.58859498 -0.54230744 -20.626536 0 1513900 -20.626545 -20.626545 -0.39362932 -0.28672846 -0.43002752 -0.46413199 -20.626545 0 1514000 -20.626545 -20.626545 -0.18041005 -0.17832809 -0.39367108 0.030769019 -20.626545 0 1514100 -20.626546 -20.626546 -0.034265943 0.036173995 -0.054114128 -0.084857696 -20.626546 0 1514200 -20.626546 -20.626546 0.00057230547 -0.0046285391 -0.0083159748 0.01466143 -20.626546 0 1514300 -20.626546 -20.626546 0.00049068607 0.0009227137 0.00060195079 -5.260627e-05 -20.626546 0 1514400 -20.626546 -20.626546 -6.8613682e-06 -1.2456511e-05 4.0997086e-05 -4.9124679e-05 -20.626546 0 1514430 -20.626546 -20.626546 -6.5021225e-09 -8.0954378e-07 1.1470398e-06 -3.5700238e-07 -20.626546 0 Loop time of 2.07559 on 1 procs for 706 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6256329371 -20.626545648 -20.626545648 Force two-norm initial, final = 0.18262 2.06462e-08 Force max component initial, final = 0.176303 4.29126e-09 Final line search alpha, max atom move = 0.5 2.14563e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7066 | 1.7066 | 1.7066 | 0.0 | 82.22 Neigh | 0.062632 | 0.062632 | 0.062632 | 0.0 | 3.02 Comm | 0.084187 | 0.084187 | 0.084187 | 0.0 | 4.06 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.013527 | 0.013527 | 0.013527 | 0.0 | 0.65 Other | | 0.2084 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54274 ave 54274 max 54274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54274 Ave neighs/atom = 467.879 Neighbor list builds = 31 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 : 1514430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514430 -20.61805 -20.61805 35.633225 -8.6765215 1.7321764 113.84402 -20.61805 0 1514500 -20.618669 -20.618669 -2.8006763 3.9330565 -5.7062123 -6.6288731 -20.618669 0 1514600 -20.61868 -20.61868 -0.053869529 -0.057497673 -0.036261692 -0.067849223 -20.61868 0 1514700 -20.618681 -20.618681 -0.0072464974 -0.014284556 -0.015818102 0.0083631667 -20.618681 0 1514800 -20.618681 -20.618681 -0.0013585166 5.6819055e-05 -0.0050286991 0.00089633035 -20.618681 0 1514900 -20.618681 -20.618681 0.00042741277 -0.0019483465 0.0035892265 -0.00035864176 -20.618681 0 1515000 -20.618681 -20.618681 0.00010505388 0.00017030105 0.00021428752 -6.9426935e-05 -20.618681 0 1515100 -20.618681 -20.618681 -2.2212921e-05 1.3308044e-06 -4.1558117e-05 -2.6411449e-05 -20.618681 0 1515136 -20.618681 -20.618681 -2.3140772e-08 -1.7998653e-07 -5.7029032e-09 1.1626711e-07 -20.618681 0 Loop time of 2.13707 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6180504691 -20.6186806506 -20.6186806506 Force two-norm initial, final = 0.150697 2.32006e-08 Force max component initial, final = 0.14544 5.09351e-09 Final line search alpha, max atom move = 0.5 2.54676e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8492 | 1.8492 | 1.8492 | 0.0 | 86.53 Neigh | 0.049862 | 0.049862 | 0.049862 | 0.0 | 2.33 Comm | 0.062289 | 0.062289 | 0.062289 | 0.0 | 2.91 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.04 Other | | 0.1748 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54274 ave 54274 max 54274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54274 Ave neighs/atom = 467.879 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 : 1515136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515136 -20.612066 -20.612066 27.791282 -7.9040688 1.147104 90.130811 -20.612066 0 1515200 -20.612453 -20.612453 -2.2159754 -3.515165 -1.5814158 -1.5513455 -20.612453 0 1515300 -20.612466 -20.612466 0.14078635 -0.075169058 -0.40263007 0.90015817 -20.612466 0 1515400 -20.612466 -20.612466 0.054414507 0.066972097 0.25066906 -0.15439764 -20.612466 0 1515500 -20.612466 -20.612466 0.011280412 0.0049289874 -0.0059096568 0.034821906 -20.612466 0 1515589 -20.612466 -20.612466 0.00073362714 0.00078626182 0.00060946246 0.00080515715 -20.612466 0 Loop time of 1.37007 on 1 procs for 453 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6120662163 -20.6124664876 -20.6124664876 Force two-norm initial, final = 0.119398 2.41017e-06 Force max component initial, final = 0.115187 1.02899e-06 Final line search alpha, max atom move = 1 1.02899e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.114 | 1.114 | 1.114 | 0.0 | 81.31 Neigh | 0.077918 | 0.077918 | 0.077918 | 0.0 | 5.69 Comm | 0.02472 | 0.02472 | 0.02472 | 0.0 | 1.80 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.04 Other | | 0.1529 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54246 ave 54246 max 54246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54246 Ave neighs/atom = 467.638 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 : 1515589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515589 -20.607598 -20.607598 20.459871 -6.2869947 0.66789215 66.998716 -20.607598 0 1515600 -20.607779 -20.607779 1.2348969 0.64998931 1.6713182 1.383383 -20.607779 0 1515700 -20.607824 -20.607824 -0.13657411 -0.048659226 -0.12417163 -0.23689147 -20.607824 0 1515800 -20.607825 -20.607825 -0.024949955 -0.044420659 -0.016781996 -0.013647211 -20.607825 0 1515900 -20.607825 -20.607825 -0.059928932 -0.090743958 0.028782253 -0.11782509 -20.607825 0 1516000 -20.607825 -20.607825 0.022517214 0.017500927 0.025182828 0.024867886 -20.607825 0 1516052 -20.607825 -20.607825 3.5690859e-05 4.9576446e-05 -6.9791172e-05 0.0001272873 -20.607825 0 Loop time of 1.39774 on 1 procs for 463 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.607598337 -20.6078247569 -20.6078247569 Force two-norm initial, final = 0.0888109 7.49316e-07 Force max component initial, final = 0.0856491 1.91221e-07 Final line search alpha, max atom move = 1 1.91221e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2239 | 1.2239 | 1.2239 | 0.0 | 87.56 Neigh | 0.034328 | 0.034328 | 0.034328 | 0.0 | 2.46 Comm | 0.042263 | 0.042263 | 0.042263 | 0.0 | 3.02 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.04 Other | | 0.09656 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54198 ave 54198 max 54198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54198 Ave neighs/atom = 467.224 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 : 1516052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516052 -20.604593 -20.604593 13.400753 -4.9005815 0.49363985 44.609201 -20.604593 0 1516100 -20.604694 -20.604694 0.67123807 0.33578592 -0.040055457 1.7179837 -20.604694 0 1516200 -20.604696 -20.604696 -0.037924006 -0.067749047 0.06636173 -0.1123847 -20.604696 0 1516300 -20.604696 -20.604696 -0.0018935102 0.0056631093 -0.0069400488 -0.004403591 -20.604696 0 1516400 -20.604696 -20.604696 -0.0007599901 -0.00072014392 -0.0010292241 -0.00053060234 -20.604696 0 1516412 -20.604696 -20.604696 -1.4371555e-06 7.4217938e-05 -3.5148958e-05 -4.3380446e-05 -20.604696 0 Loop time of 1.03973 on 1 procs for 360 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.604592644 -20.6046964101 -20.6046964101 Force two-norm initial, final = 0.0592606 1.81572e-07 Force max component initial, final = 0.0570397 9.49144e-08 Final line search alpha, max atom move = 0.5 4.74572e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86433 | 0.86433 | 0.86433 | 0.0 | 83.13 Neigh | 0.0061429 | 0.0061429 | 0.0061429 | 0.0 | 0.59 Comm | 0.018331 | 0.018331 | 0.018331 | 0.0 | 1.76 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.04 Other | | 0.1505 | | | 14.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54174 ave 54174 max 54174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54174 Ave neighs/atom = 467.017 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516412 -20.603002 -20.603002 7.7659521 -1.4759207 0.6189373 24.15484 -20.603002 0 1516500 -20.603033 -20.603033 0.75215534 0.63617697 0.4450025 1.1752865 -20.603033 0 1516600 -20.603033 -20.603033 -0.232348 -0.67667901 0.27447175 -0.29483673 -20.603033 0 1516700 -20.603034 -20.603034 -0.084798112 -0.079593666 -0.20386835 0.029067676 -20.603034 0 1516800 -20.603034 -20.603034 0.0076802294 -0.0038031478 0.0097459234 0.017097913 -20.603034 0 1516900 -20.603034 -20.603034 0.0019326532 -0.00092388947 -0.0021182306 0.0088400798 -20.603034 0 1517000 -20.603034 -20.603034 0.0034615841 0.0013285695 0.0012679791 0.0077882038 -20.603034 0 1517100 -20.603034 -20.603034 0.0037040786 0.0020320714 0.0020849872 0.0069951771 -20.603034 0 1517200 -20.603034 -20.603034 -0.00028550334 -0.0011733728 -0.0028326438 0.0031495067 -20.603034 0 1517256 -20.603034 -20.603034 0.00086374369 0.0007075454 0.0004082484 0.0014754373 -20.603034 0 Loop time of 2.35544 on 1 procs for 844 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6030024248 -20.603033688 -20.603033688 Force two-norm initial, final = 0.0319701 2.3178e-06 Force max component initial, final = 0.0308902 1.88686e-06 Final line search alpha, max atom move = 1 1.88686e-06 Iterations, force evaluations = 844 1687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.005 | 2.005 | 2.005 | 0.0 | 85.12 Neigh | 0.019572 | 0.019572 | 0.019572 | 0.0 | 0.83 Comm | 0.14509 | 0.14509 | 0.14509 | 0.0 | 6.16 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.04 Other | | 0.1847 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54155 ave 54155 max 54155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54155 Ave neighs/atom = 466.853 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 : 1517256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517256 -20.602813 -20.602813 1.1787767 0.088813812 0.16039454 3.2871216 -20.602813 0 1517300 -20.602815 -20.602815 0.025812375 0.066912556 0.028800196 -0.018275628 -20.602815 0 1517400 -20.602815 -20.602815 0.10486166 0.038691887 0.17636952 0.099523578 -20.602815 0 1517500 -20.602815 -20.602815 0.0084791683 -0.0018812518 -0.0054537601 0.032772517 -20.602815 0 1517600 -20.602815 -20.602815 0.011988809 0.011855042 0.022600769 0.0015106149 -20.602815 0 1517700 -20.602815 -20.602815 0.00081065095 0.0012456341 0.0019022196 -0.00071590083 -20.602815 0 1517800 -20.602815 -20.602815 0.0004309711 0.00080933753 0.00030039621 0.00018317956 -20.602815 0 1517900 -20.602815 -20.602815 0.00053718299 0.00020714159 0.00030261116 0.0011017962 -20.602815 0 1517964 -20.602815 -20.602815 -1.1866771e-05 -1.14796e-05 -1.2797272e-05 -1.1323442e-05 -20.602815 0 Loop time of 1.96066 on 1 procs for 708 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6028125602 -20.6028147141 -20.6028147141 Force two-norm initial, final = 0.00470831 6.53176e-08 Force max component initial, final = 0.00420407 1.63673e-08 Final line search alpha, max atom move = 0.5 8.18364e-09 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6339 | 1.6339 | 1.6339 | 0.0 | 83.33 Neigh | 0.0022082 | 0.0022082 | 0.0022082 | 0.0 | 0.11 Comm | 0.10759 | 0.10759 | 0.10759 | 0.0 | 5.49 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.04 Other | | 0.2161 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54156 ave 54156 max 54156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54156 Ave neighs/atom = 466.862 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 : 1517964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517964 -20.604016 -20.604016 -5.0970291 1.7402845 -0.44297504 -16.588397 -20.604016 0 1518000 -20.604032 -20.604032 -0.38509105 -0.4717337 0.12920014 -0.81273958 -20.604032 0 1518100 -20.604033 -20.604033 -0.14670354 0.12606982 -0.17012327 -0.39605718 -20.604033 0 1518200 -20.604033 -20.604033 -0.063768872 -0.060213232 -0.053897062 -0.077196321 -20.604033 0 1518300 -20.604033 -20.604033 0.00025612037 -0.0034178212 0.00020062627 0.0039855561 -20.604033 0 1518400 -20.604033 -20.604033 -0.00098830541 0.0043477359 -0.0050548561 -0.0022577961 -20.604033 0 1518500 -20.604033 -20.604033 -0.00030131235 -0.00074465861 0.00015449535 -0.00031377378 -20.604033 0 1518600 -20.604033 -20.604033 0.00034391834 0.00032306016 0.00037723021 0.00033146465 -20.604033 0 1518657 -20.604033 -20.604033 -8.076389e-05 -0.00010003538 -5.8710447e-05 -8.354584e-05 -20.604033 0 Loop time of 2.00111 on 1 procs for 693 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6040158696 -20.6040326678 -20.6040326678 Force two-norm initial, final = 0.0220997 1.84236e-07 Force max component initial, final = 0.021216 1.27934e-07 Final line search alpha, max atom move = 1 1.27934e-07 Iterations, force evaluations = 693 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.644 | 1.644 | 1.644 | 0.0 | 82.15 Neigh | 0.0044351 | 0.0044351 | 0.0044351 | 0.0 | 0.22 Comm | 0.092912 | 0.092912 | 0.092912 | 0.0 | 4.64 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.04 Other | | 0.2588 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54169 ave 54169 max 54169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54169 Ave neighs/atom = 466.974 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518657 -20.606626 -20.606626 -11.249636 3.4262786 -0.58955702 -36.585631 -20.606626 0 1518700 -20.606696 -20.606696 -1.5301699 -2.3324871 -0.99658443 -1.2614382 -20.606696 0 1518800 -20.6067 -20.6067 -0.20378735 -0.44245955 -0.56205252 0.39315002 -20.6067 0 1518900 -20.6067 -20.6067 0.10911632 0.23356805 -0.13559969 0.22938062 -20.6067 0 1519000 -20.6067 -20.6067 0.011175278 0.044379411 -0.01524892 0.0043953429 -20.6067 0 1519100 -20.6067 -20.6067 -0.0047813115 0.003100796 -0.01949498 0.0020502496 -20.6067 0 1519200 -20.6067 -20.6067 -0.00012339666 0.0012325436 -0.00072430974 -0.00087842382 -20.6067 0 1519300 -20.6067 -20.6067 0.00061154609 0.00074569461 -0.00075834296 0.0018472866 -20.6067 0 1519363 -20.6067 -20.6067 -1.7136453e-07 5.5450679e-08 -3.6061158e-06 3.0365716e-06 -20.6067 0 Loop time of 2.12713 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6066261057 -20.6067002137 -20.6067002137 Force two-norm initial, final = 0.0484922 1.82867e-07 Force max component initial, final = 0.0467891 4.25812e-08 Final line search alpha, max atom move = 0.5 2.12906e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7959 | 1.7959 | 1.7959 | 0.0 | 84.43 Neigh | 0.02435 | 0.02435 | 0.02435 | 0.0 | 1.14 Comm | 0.094772 | 0.094772 | 0.094772 | 0.0 | 4.46 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.04 Other | | 0.2112 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54150 ave 54150 max 54150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54150 Ave neighs/atom = 466.81 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519363 -20.610683 -20.610683 -17.21409 4.7594595 -0.60515948 -55.79657 -20.610683 0 1519400 -20.610847 -20.610847 -0.98290591 -1.1031024 0.31578607 -2.1614014 -20.610847 0 1519500 -20.610855 -20.610855 0.33158818 0.31919314 0.54798528 0.12758613 -20.610855 0 1519600 -20.610856 -20.610856 0.36100428 1.2106091 0.35812314 -0.48571943 -20.610856 0 1519700 -20.610857 -20.610857 0.19713853 0.25502287 0.019384847 0.31700787 -20.610857 0 1519800 -20.610857 -20.610857 -0.01351669 -0.019235067 -0.012418165 -0.0088968366 -20.610857 0 1519900 -20.610857 -20.610857 -2.15604e-05 -3.9623313e-05 3.7277109e-06 -2.8785597e-05 -20.610857 0 1520000 -20.610857 -20.610857 -2.3566733e-08 -3.5610525e-08 -1.7471693e-07 1.3962726e-07 -20.610857 0 Loop time of 1.8323 on 1 procs for 637 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6106830432 -20.6108567952 -20.6108567952 Force two-norm initial, final = 0.0738814 3.16468e-10 Force max component initial, final = 0.0713485 2.23375e-10 Final line search alpha, max atom move = 1 2.23375e-10 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5392 | 1.5392 | 1.5392 | 0.0 | 84.00 Neigh | 0.012562 | 0.012562 | 0.012562 | 0.0 | 0.69 Comm | 0.054035 | 0.054035 | 0.054035 | 0.0 | 2.95 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.04 Other | | 0.2257 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54208 ave 54208 max 54208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54208 Ave neighs/atom = 467.31 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 : 1520000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520000 -20.616248 -20.616248 -23.103395 6.2076329 -0.95662864 -74.56119 -20.616248 0 1520100 -20.616563 -20.616563 -1.7084235 -1.1888963 -2.8730441 -1.0633301 -20.616563 0 1520200 -20.616564 -20.616564 -0.3217611 -0.082140261 -0.70699746 -0.17614557 -20.616564 0 1520300 -20.616564 -20.616564 -0.0040224071 0.05557555 -0.11401685 0.046374076 -20.616564 0 1520400 -20.616564 -20.616564 -0.016338816 -0.031270799 0.010396807 -0.028142456 -20.616564 0 1520500 -20.616564 -20.616564 -0.012750338 0.0068641689 -0.026562274 -0.01855291 -20.616564 0 1520600 -20.616564 -20.616564 -0.0032034681 -0.0013631087 0.0021748205 -0.010422116 -20.616564 0 1520667 -20.616564 -20.616564 -0.00013971908 0.0023833951 -0.00094198806 -0.0018605643 -20.616564 0 Loop time of 1.49551 on 1 procs for 667 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.616247977 -20.6165644838 -20.6165644838 Force two-norm initial, final = 0.0987248 4.13548e-06 Force max component initial, final = 0.0953243 3.04621e-06 Final line search alpha, max atom move = 1 3.04621e-06 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2647 | 1.2647 | 1.2647 | 0.0 | 84.56 Neigh | 0.022522 | 0.022522 | 0.022522 | 0.0 | 1.51 Comm | 0.061589 | 0.061589 | 0.061589 | 0.0 | 4.12 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.05 Other | | 0.1459 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54258 ave 54258 max 54258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54258 Ave neighs/atom = 467.741 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520667 -20.623389 -20.623389 -29.582561 6.5143468 -1.6572176 -93.604812 -20.623389 0 1520700 -20.623857 -20.623857 -0.46366166 3.1022917 3.8633296 -8.3566063 -20.623857 0 1520800 -20.623894 -20.623894 -0.045876185 0.052423802 -0.35747221 0.16741985 -20.623894 0 1520900 -20.623894 -20.623894 0.32533722 0.17481594 0.38463286 0.41656287 -20.623894 0 1521000 -20.623894 -20.623894 -0.034976288 0.20857481 -0.23056882 -0.082934852 -20.623894 0 1521100 -20.623894 -20.623894 -0.0047219329 0.0049789844 0.027764296 -0.046909079 -20.623894 0 1521200 -20.623894 -20.623894 -0.0021078689 -0.011824291 -0.0041368477 0.0096375325 -20.623894 0 1521300 -20.623894 -20.623894 -4.688811e-06 -1.3490899e-05 -6.0348991e-05 5.9773458e-05 -20.623894 0 1521373 -20.623894 -20.623894 -1.9028168e-09 -2.2350112e-08 3.4692251e-09 1.3172436e-08 -20.623894 0 Loop time of 1.26818 on 1 procs for 706 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6233888304 -20.6238944633 -20.6238944633 Force two-norm initial, final = 0.123805 3.72618e-09 Force max component initial, final = 0.119639 9.25681e-10 Final line search alpha, max atom move = 0.5 4.62841e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0413 | 1.0413 | 1.0413 | 0.0 | 82.11 Neigh | 0.031152 | 0.031152 | 0.031152 | 0.0 | 2.46 Comm | 0.046254 | 0.046254 | 0.046254 | 0.0 | 3.65 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.012494 | 0.012494 | 0.012494 | 0.0 | 0.99 Other | | 0.1368 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54240 ave 54240 max 54240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54240 Ave neighs/atom = 467.586 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 : 1521373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521373 -20.632186 -20.632186 -35.269164 7.0670468 -1.4935654 -111.38097 -20.632186 0 1521400 -20.632846 -20.632846 -3.3128167 -14.395738 -3.8375258 8.2948138 -20.632846 0 1521500 -20.632917 -20.632917 -0.64731098 -0.45059761 -0.28026977 -1.2110656 -20.632917 0 1521600 -20.63292 -20.63292 0.19467811 0.21009206 0.24551877 0.1284235 -20.63292 0 1521700 -20.632921 -20.632921 -0.10999559 -0.26739668 0.06807114 -0.13066122 -20.632921 0 1521800 -20.632921 -20.632921 0.012681411 -0.020180928 -0.011825806 0.070050968 -20.632921 0 1521900 -20.632921 -20.632921 0.0040819315 -0.0085283801 0.011506743 0.0092674312 -20.632921 0 1522000 -20.632921 -20.632921 0.017280766 0.023321531 0.022810093 0.005710674 -20.632921 0 1522084 -20.632921 -20.632921 -0.0012043736 -0.0027599104 -0.0017893375 0.00093612704 -20.632921 0 Loop time of 1.3351 on 1 procs for 711 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6321862157 -20.6329205988 -20.6329205988 Force two-norm initial, final = 0.1473 6.86254e-06 Force max component initial, final = 0.14231 3.52472e-06 Final line search alpha, max atom move = 1 3.52472e-06 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1175 | 1.1175 | 1.1175 | 0.0 | 83.70 Neigh | 0.035125 | 0.035125 | 0.035125 | 0.0 | 2.63 Comm | 0.05812 | 0.05812 | 0.05812 | 0.0 | 4.35 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.06 Other | | 0.1234 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54260 ave 54260 max 54260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54260 Ave neighs/atom = 467.759 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 : 1522084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522084 -20.642695 -20.642695 -41.310955 6.4619537 -1.4392065 -128.95561 -20.642695 0 1522100 -20.643565 -20.643565 -11.776487 -1.8554847 -13.818924 -19.655054 -20.643565 0 1522200 -20.6437 -20.6437 0.39663982 0.47526697 0.74936366 -0.03471118 -20.6437 0 1522300 -20.6437 -20.6437 -0.018594738 0.090239431 0.18757321 -0.33359685 -20.6437 0 1522400 -20.643701 -20.643701 -0.0010353415 0.014805647 0.0028696965 -0.020781368 -20.643701 0 1522500 -20.643701 -20.643701 -0.001056241 0.0010744741 0.0010091512 -0.0052523483 -20.643701 0 1522600 -20.643701 -20.643701 0.0015870363 0.0014489248 0.0014490319 0.0018631523 -20.643701 0 1522700 -20.643701 -20.643701 -4.9732175e-05 -7.6670009e-05 -7.6060113e-05 3.5335976e-06 -20.643701 0 1522800 -20.643701 -20.643701 -8.6941067e-07 -3.5930424e-06 1.5162331e-06 -5.3142267e-07 -20.643701 0 1522802 -20.643701 -20.643701 8.8360189e-08 8.3509281e-07 -5.9116583e-07 2.1153586e-08 -20.643701 0 Loop time of 1.08552 on 1 procs for 718 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6426950229 -20.6437005334 -20.6437005334 Force two-norm initial, final = 0.170429 2.84805e-09 Force max component initial, final = 0.164699 1.06599e-09 Final line search alpha, max atom move = 0.5 5.32994e-10 Iterations, force evaluations = 718 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89274 | 0.89274 | 0.89274 | 0.0 | 82.24 Neigh | 0.041114 | 0.041114 | 0.041114 | 0.0 | 3.79 Comm | 0.039776 | 0.039776 | 0.039776 | 0.0 | 3.66 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.07 Other | | 0.111 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54240 ave 54240 max 54240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54240 Ave neighs/atom = 467.586 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 : 1522802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522802 -20.654946 -20.654946 -46.956881 5.2494062 -1.312298 -144.80775 -20.654946 0 1522900 -20.656223 -20.656223 0.25640164 3.661443 -3.6927057 0.80046763 -20.656223 0 1523000 -20.65624 -20.65624 -0.0040637074 0.020249074 -0.0091907367 -0.023249459 -20.65624 0 1523100 -20.65624 -20.65624 0.059340675 0.077654899 0.086517077 0.013850049 -20.65624 0 1523200 -20.65624 -20.65624 -0.017582826 -0.033101008 -0.023111107 0.003463636 -20.65624 0 1523300 -20.65624 -20.65624 0.0056548941 -0.0068102841 0.017506527 0.0062684394 -20.65624 0 1523400 -20.65624 -20.65624 -0.0013710783 -0.00019746604 0.0042315971 -0.008147366 -20.65624 0 1523463 -20.65624 -20.65624 0.0012386263 0.0015638052 0.00069298384 0.0014590897 -20.65624 0 Loop time of 1.50472 on 1 procs for 661 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6549458619 -20.6562404707 -20.6562404707 Force two-norm initial, final = 0.19132 2.94998e-06 Force max component initial, final = 0.184857 1.9951e-06 Final line search alpha, max atom move = 1 1.9951e-06 Iterations, force evaluations = 661 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2314 | 1.2314 | 1.2314 | 0.0 | 81.84 Neigh | 0.054628 | 0.054628 | 0.054628 | 0.0 | 3.63 Comm | 0.049183 | 0.049183 | 0.049183 | 0.0 | 3.27 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.05 Other | | 0.1686 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54302 ave 54302 max 54302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54302 Ave neighs/atom = 468.121 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 : 1523463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523463 -20.668834 -20.668834 -51.972893 2.6840891 -0.011982015 -158.59079 -20.668834 0 1523500 -20.67027 -20.67027 1.1424768 -6.6762068 5.2622489 4.8413883 -20.67027 0 1523600 -20.670411 -20.670411 0.37215009 1.3213171 -1.4155236 1.2106568 -20.670411 0 1523700 -20.670414 -20.670414 -0.20377291 0.49296811 -0.31107205 -0.79321479 -20.670414 0 1523800 -20.670415 -20.670415 -0.0329342 -0.016375992 -0.23187804 0.14945143 -20.670415 0 1523900 -20.670415 -20.670415 -0.00073908141 -0.00011077702 -0.0017538554 -0.00035261183 -20.670415 0 1524000 -20.670415 -20.670415 1.5594689e-06 6.5589564e-06 4.5592643e-07 -2.3364761e-06 -20.670415 0 1524092 -20.670415 -20.670415 9.2327933e-09 6.9541991e-08 -1.9845855e-08 -2.1997755e-08 -20.670415 0 Loop time of 2.13126 on 1 procs for 629 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6688343465 -20.6704151346 -20.6704151346 Force two-norm initial, final = 0.20943 2.30919e-10 Force max component initial, final = 0.202345 8.8669e-11 Final line search alpha, max atom move = 0.5 4.43345e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7659 | 1.7659 | 1.7659 | 0.0 | 82.86 Neigh | 0.12212 | 0.12212 | 0.12212 | 0.0 | 5.73 Comm | 0.069097 | 0.069097 | 0.069097 | 0.0 | 3.24 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.04 Other | | 0.1732 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54348 ave 54348 max 54348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54348 Ave neighs/atom = 468.517 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 : 1524092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524092 -20.684065 -20.684065 -55.378666 -1.2191692 1.3391432 -166.25597 -20.684065 0 1524100 -20.685267 -20.685267 -11.117927 -0.97367606 -0.10131228 -32.278793 -20.685267 0 1524200 -20.685824 -20.685824 -5.6286893 -6.455088 5.329925 -15.760905 -20.685824 0 1524300 -20.685849 -20.685849 -0.13185559 -1.1937872 -0.15601536 0.95423581 -20.685849 0 1524400 -20.68585 -20.68585 0.21637138 0.41254052 0.21405209 0.022521536 -20.68585 0 1524500 -20.68585 -20.68585 0.015412422 0.014756714 0.023243287 0.0082372658 -20.68585 0 1524600 -20.68585 -20.68585 -0.0018468926 -0.0048119897 -0.0026958398 0.0019671517 -20.68585 0 1524638 -20.68585 -20.68585 0.00025098191 0.00034570799 0.000317503 8.9734734e-05 -20.68585 0 Loop time of 1.85624 on 1 procs for 546 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6840645951 -20.6858496631 -20.6858496631 Force two-norm initial, final = 0.219689 7.13007e-07 Force max component initial, final = 0.212004 4.40525e-07 Final line search alpha, max atom move = 1 4.40525e-07 Iterations, force evaluations = 546 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4661 | 1.4661 | 1.4661 | 0.0 | 78.98 Neigh | 0.13589 | 0.13589 | 0.13589 | 0.0 | 7.32 Comm | 0.066688 | 0.066688 | 0.066688 | 0.0 | 3.59 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.011736 | 0.011736 | 0.011736 | 0.0 | 0.63 Other | | 0.1756 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54421 ave 54421 max 54421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54421 Ave neighs/atom = 469.147 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 : 1524638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524638 -20.699945 -20.699945 -56.791864 -7.2969521 3.6788293 -166.75747 -20.699945 0 1524700 -20.701714 -20.701714 0.4589244 5.0001683 -2.3879424 -1.2354528 -20.701714 0 1524800 -20.70177 -20.70177 -0.08644352 -0.13841352 -0.031330796 -0.089586244 -20.70177 0 1524900 -20.70177 -20.70177 0.0072008161 0.035077735 -0.039335999 0.025860712 -20.70177 0 1525000 -20.70177 -20.70177 0.28366564 0.23362322 0.16595908 0.45141463 -20.70177 0 1525100 -20.70177 -20.70177 0.0039324441 0.0030006366 0.0044206403 0.0043760554 -20.70177 0 1525200 -20.70177 -20.70177 0.00084598668 0.00032319509 0.0011113913 0.0011033737 -20.70177 0 1525300 -20.70177 -20.70177 7.5391039e-06 -7.2463225e-06 1.1633998e-05 1.8229636e-05 -20.70177 0 1525344 -20.70177 -20.70177 -3.050374e-08 -1.2423709e-06 1.4989982e-06 -3.4813852e-07 -20.70177 0 Loop time of 1.39706 on 1 procs for 706 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.699944768 -20.7017704459 -20.7017704459 Force two-norm initial, final = 0.220693 1.29409e-08 Force max component initial, final = 0.212519 3.13475e-09 Final line search alpha, max atom move = 0.5 1.56738e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1059 | 1.1059 | 1.1059 | 0.0 | 79.16 Neigh | 0.046975 | 0.046975 | 0.046975 | 0.0 | 3.36 Comm | 0.066755 | 0.066755 | 0.066755 | 0.0 | 4.78 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.05 Other | | 0.1765 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54465 ave 54465 max 54465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54465 Ave neighs/atom = 469.526 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 : 1525344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525344 -20.715278 -20.715278 -53.742502 -14.186159 8.2542537 -155.2956 -20.715278 0 1525400 -20.716805 -20.716805 11.221531 36.075706 13.171029 -15.582141 -20.716805 0 1525500 -20.716877 -20.716877 -0.41044939 -0.2282886 -0.34266035 -0.6603992 -20.716877 0 1525600 -20.716877 -20.716877 -0.065960139 -0.3262713 -0.4683187 0.59670958 -20.716877 0 1525700 -20.716877 -20.716877 -0.028534455 -0.1138794 -0.22111971 0.24939574 -20.716877 0 1525800 -20.716878 -20.716878 0.024256025 0.0011895295 0.026879339 0.044699207 -20.716878 0 1525900 -20.716878 -20.716878 0.0069812183 0.0088176031 0.0062328346 0.005893217 -20.716878 0 1526000 -20.716878 -20.716878 -0.00039910497 -0.00070176782 -0.00080788185 0.00031233475 -20.716878 0 1526044 -20.716878 -20.716878 -6.5238434e-05 -9.4224858e-05 0.00044350944 -0.00054499988 -20.716878 0 Loop time of 1.51636 on 1 procs for 700 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7152784617 -20.7168775824 -20.7168775824 Force two-norm initial, final = 0.206458 2.31345e-06 Force max component initial, final = 0.197797 6.94225e-07 Final line search alpha, max atom move = 1 6.94225e-07 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2096 | 1.2096 | 1.2096 | 0.0 | 79.77 Neigh | 0.057143 | 0.057143 | 0.057143 | 0.0 | 3.77 Comm | 0.056659 | 0.056659 | 0.056659 | 0.0 | 3.74 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.05 Other | | 0.192 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54510 ave 54510 max 54510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54510 Ave neighs/atom = 469.914 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 : 1526044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526044 -20.728282 -20.728282 -45.075158 -21.906425 14.127346 -127.4464 -20.728282 0 1526100 -20.729337 -20.729337 0.87738021 -0.44027327 4.0140581 -0.94164419 -20.729337 0 1526200 -20.729363 -20.729363 -0.03387675 0.018526426 -0.12779406 0.007637385 -20.729363 0 1526300 -20.729363 -20.729363 0.16079805 0.13985398 0.22726267 0.11527749 -20.729363 0 1526400 -20.729363 -20.729363 0.066831839 0.04447057 0.058846672 0.097178275 -20.729363 0 1526500 -20.729363 -20.729363 0.0041070456 -0.018119768 -0.0092456044 0.039686509 -20.729363 0 1526600 -20.729363 -20.729363 -0.0045991166 -0.0091977971 -0.012081414 0.0074818615 -20.729363 0 1526700 -20.729363 -20.729363 -0.00039286167 -0.00079387463 -0.00089448365 0.00050977327 -20.729363 0 1526735 -20.729363 -20.729363 0.0018528148 0.0023860527 0.0028137451 0.00035864657 -20.729363 0 Loop time of 2.27101 on 1 procs for 691 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7282820939 -20.7293630482 -20.7293630482 Force two-norm initial, final = 0.171927 4.75562e-06 Force max component initial, final = 0.162242 3.58023e-06 Final line search alpha, max atom move = 1 3.58023e-06 Iterations, force evaluations = 691 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9841 | 1.9841 | 1.9841 | 0.0 | 87.37 Neigh | 0.068923 | 0.068923 | 0.068923 | 0.0 | 3.03 Comm | 0.0416 | 0.0416 | 0.0416 | 0.0 | 1.83 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.04 Other | | 0.1754 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54542 ave 54542 max 54542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54542 Ave neighs/atom = 470.19 Neighbor list builds = 39 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 : 1526735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526735 -20.736929 -20.736929 -30.165431 -29.460742 21.798408 -82.833958 -20.736929 0 1526800 -20.73738 -20.73738 -0.49431829 -0.71590214 -0.39880756 -0.36824516 -20.73738 0 1526900 -20.737387 -20.737387 -0.54483187 -0.48469025 -0.96150889 -0.18829645 -20.737387 0 1527000 -20.737387 -20.737387 0.0041607087 0.00082549226 -0.022049234 0.033705868 -20.737387 0 1527100 -20.737387 -20.737387 0.00036763796 0.00047524054 0.00036120602 0.00026646733 -20.737387 0 1527200 -20.737387 -20.737387 -0.0006232878 0.0011782871 0.00031042499 -0.0033585754 -20.737387 0 1527214 -20.737387 -20.737387 -0.001420362 -0.00038456415 -0.0018078418 -0.0020686801 -20.737387 0 Loop time of 1.58739 on 1 procs for 479 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7369291131 -20.7373871594 -20.7373871594 Force two-norm initial, final = 0.119256 3.72789e-06 Force max component initial, final = 0.105406 2.63257e-06 Final line search alpha, max atom move = 1 2.63257e-06 Iterations, force evaluations = 479 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2938 | 1.2938 | 1.2938 | 0.0 | 81.51 Neigh | 0.069232 | 0.069232 | 0.069232 | 0.0 | 4.36 Comm | 0.07412 | 0.07412 | 0.07412 | 0.0 | 4.67 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.04 Other | | 0.1495 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54558 ave 54558 max 54558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54558 Ave neighs/atom = 470.328 Neighbor list builds = 21 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 : 1527214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527214 -20.739874 -20.739874 -10.400014 -34.237382 29.605576 -26.568235 -20.739874 0 1527300 -20.739941 -20.739941 -1.7946557 -3.0532859 -0.67559124 -1.65509 -20.739941 0 1527400 -20.739941 -20.739941 -0.43415228 -0.44837201 -0.76167322 -0.092411615 -20.739941 0 1527500 -20.739942 -20.739942 0.018469464 -0.22643354 0.33359057 -0.051748636 -20.739942 0 1527600 -20.739942 -20.739942 -0.038876444 -0.024565971 -0.11314954 0.02108618 -20.739942 0 1527700 -20.739942 -20.739942 -0.0003902722 0.00046435573 -0.00092878883 -0.0007063835 -20.739942 0 1527800 -20.739942 -20.739942 -1.7686584e-05 -1.2630084e-05 -1.9398587e-05 -2.103108e-05 -20.739942 0 1527900 -20.739942 -20.739942 -9.047466e-08 -5.3086946e-08 -2.2482532e-07 6.4882834e-09 -20.739942 0 1527920 -20.739942 -20.739942 2.6694934e-10 2.9322907e-08 -4.9231219e-08 2.070916e-08 -20.739942 0 Loop time of 2.26446 on 1 procs for 706 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7398744447 -20.739941797 -20.739941797 Force two-norm initial, final = 0.0677279 1.7942e-10 Force max component initial, final = 0.0435558 6.26134e-11 Final line search alpha, max atom move = 0.5 3.13067e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9188 | 1.9188 | 1.9188 | 0.0 | 84.74 Neigh | 0.0095003 | 0.0095003 | 0.0095003 | 0.0 | 0.42 Comm | 0.11639 | 0.11639 | 0.11639 | 0.0 | 5.14 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.04 Other | | 0.2187 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54560 ave 54560 max 54560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54560 Ave neighs/atom = 470.345 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 : 1527920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527920 -20.737356 -20.737356 8.868568 -35.784499 34.937558 27.452645 -20.737356 0 1528000 -20.737424 -20.737424 0.20111835 0.083218025 0.20354859 0.31658843 -20.737424 0 1528100 -20.737425 -20.737425 -0.104214 -0.1711446 -0.13002752 -0.011469862 -20.737425 0 1528200 -20.737425 -20.737425 -0.0039740234 -0.026630628 -0.007564101 0.022272658 -20.737425 0 1528300 -20.737425 -20.737425 -0.023694424 -0.044545449 -0.021872334 -0.0046654879 -20.737425 0 1528400 -20.737425 -20.737425 -0.0026864955 -0.00066823572 -0.0055292978 -0.0018619531 -20.737425 0 1528500 -20.737425 -20.737425 -0.00050211654 -0.00083128846 -0.0001810049 -0.00049405628 -20.737425 0 1528600 -20.737425 -20.737425 -0.00041818666 -0.0002692349 -0.0005760269 -0.00040929816 -20.737425 0 1528700 -20.737425 -20.737425 5.6197553e-06 -1.3743243e-05 -1.7268507e-05 4.7871015e-05 -20.737425 0 1528800 -20.737425 -20.737425 4.816394e-07 7.6669608e-07 8.1299732e-07 -1.3477521e-07 -20.737425 0 1528900 -20.737425 -20.737425 -1.4807228e-07 -1.6272647e-08 -4.6837974e-08 -3.8110623e-07 -20.737425 0 1529000 -20.737425 -20.737425 4.2748692e-08 7.0869206e-08 3.55088e-08 2.1868071e-08 -20.737425 0 1529017 -20.737425 -20.737425 -1.3157546e-10 1.5109155e-10 1.430578e-11 -5.6012372e-10 -20.737425 0 Loop time of 2.94077 on 1 procs for 1097 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7373561434 -20.7374249513 -20.7374249513 Force two-norm initial, final = 0.0735229 3.89883e-12 Force max component initial, final = 0.0455201 8.10433e-13 Final line search alpha, max atom move = 0.5 4.05217e-13 Iterations, force evaluations = 1097 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.544 | 2.544 | 2.544 | 0.0 | 86.51 Neigh | 0.022732 | 0.022732 | 0.022732 | 0.0 | 0.77 Comm | 0.073979 | 0.073979 | 0.073979 | 0.0 | 2.52 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.01 Modify | 0.0012527 | 0.0012527 | 0.0012527 | 0.0 | 0.04 Other | | 0.2985 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54412 ave 54412 max 54412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54412 Ave neighs/atom = 469.069 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 : 1529017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529017 -20.731064 -20.731064 24.794842 -32.593058 37.299659 69.677927 -20.731064 0 1529100 -20.731348 -20.731348 -3.5873965 -7.4980093 -2.129829 -1.1343512 -20.731348 0 1529200 -20.731356 -20.731356 -0.0092482067 0.0024796832 -0.024919516 -0.0053047873 -20.731356 0 1529300 -20.731356 -20.731356 -0.046060858 -0.021831028 -0.083961526 -0.03239002 -20.731356 0 1529400 -20.731356 -20.731356 0.034183635 0.026615573 0.097074773 -0.021139442 -20.731356 0 1529500 -20.731356 -20.731356 0.020942088 0.02929195 -0.0041435226 0.037677838 -20.731356 0 1529600 -20.731356 -20.731356 -0.00082455687 -0.0036106691 -0.0016276772 0.0027646757 -20.731356 0 1529700 -20.731356 -20.731356 -0.004494556 -0.0066970343 -0.0029146341 -0.0038719997 -20.731356 0 1529800 -20.731356 -20.731356 -0.00073306899 -0.0011096523 -0.00042415997 -0.00066539473 -20.731356 0 1529810 -20.731356 -20.731356 5.9942269e-05 -1.8503938e-05 0.00025931825 -6.0987502e-05 -20.731356 0 Loop time of 2.56838 on 1 procs for 793 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7310643612 -20.7313556567 -20.7313556567 Force two-norm initial, final = 0.111784 5.03917e-07 Force max component initial, final = 0.0886408 3.29903e-07 Final line search alpha, max atom move = 1 3.29903e-07 Iterations, force evaluations = 793 1583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1214 | 2.1214 | 2.1214 | 0.0 | 82.60 Neigh | 0.017681 | 0.017681 | 0.017681 | 0.0 | 0.69 Comm | 0.087479 | 0.087479 | 0.087479 | 0.0 | 3.41 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.04 Other | | 0.3406 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54353 ave 54353 max 54353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54353 Ave neighs/atom = 468.56 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 : 1529810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529810 -20.738231 -20.738231 -27.757526 -4.6380785 -2.34275 -76.291749 -20.738231 0 1529900 -20.738592 -20.738592 -0.26029902 -1.5395318 -3.1230497 3.8816845 -20.738592 0 1530000 -20.738596 -20.738596 -0.31244964 -0.20914137 -0.15704455 -0.571163 -20.738596 0 1530100 -20.738596 -20.738596 0.04302512 0.0081830094 0.085913425 0.034978924 -20.738596 0 1530200 -20.738596 -20.738596 -0.010795599 -0.024175534 -0.024176698 0.015965435 -20.738596 0 1530300 -20.738596 -20.738596 0.0070942285 0.02280141 0.019313724 -0.020832448 -20.738596 0 1530400 -20.738596 -20.738596 -0.0044098874 0.0054481763 0.0057854754 -0.024463314 -20.738596 0 1530458 -20.738596 -20.738596 -0.0033433298 -0.0022633037 -0.0028095545 -0.0049571313 -20.738596 0 Loop time of 1.97475 on 1 procs for 648 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7382313796 -20.7385957521 -20.7385957521 Force two-norm initial, final = 0.10111 8.0762e-06 Force max component initial, final = 0.0970736 6.30784e-06 Final line search alpha, max atom move = 1 6.30784e-06 Iterations, force evaluations = 648 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6967 | 1.6967 | 1.6967 | 0.0 | 85.92 Neigh | 0.046395 | 0.046395 | 0.046395 | 0.0 | 2.35 Comm | 0.081106 | 0.081106 | 0.081106 | 0.0 | 4.11 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.04 Other | | 0.1497 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54357 ave 54357 max 54357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54357 Ave neighs/atom = 468.595 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 : 1530458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530458 -20.731045 -20.731045 29.426526 -32.427642 39.46398 81.243239 -20.731045 0 1530500 -20.731408 -20.731408 7.1101448 11.647571 6.2034272 3.4794361 -20.731408 0 1530600 -20.73143 -20.73143 0.075926522 -0.059903695 0.13272812 0.15495514 -20.73143 0 1530700 -20.731431 -20.731431 0.062726129 -0.075718744 0.26572973 -0.0018325964 -20.731431 0 1530800 -20.731431 -20.731431 0.017673142 0.044661375 0.0095370529 -0.001179001 -20.731431 0 1530900 -20.731431 -20.731431 0.0038391123 0.0046506098 0.0018612916 0.0050054354 -20.731431 0 1531000 -20.731431 -20.731431 0.00072381129 0.00032273406 0.0011348666 0.00071383321 -20.731431 0 1531100 -20.731431 -20.731431 2.5906022e-05 5.2159194e-05 4.035927e-05 -1.4800397e-05 -20.731431 0 1531200 -20.731431 -20.731431 5.6399839e-06 2.3048029e-07 1.902521e-06 1.478695e-05 -20.731431 0 1531261 -20.731431 -20.731431 2.3815063e-06 3.1129654e-06 2.7961884e-06 1.235365e-06 -20.731431 0 Loop time of 2.52417 on 1 procs for 803 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7310451732 -20.7314305248 -20.7314305248 Force two-norm initial, final = 0.125734 5.67869e-09 Force max component initial, final = 0.10335 3.96171e-09 Final line search alpha, max atom move = 1 3.96171e-09 Iterations, force evaluations = 803 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1047 | 2.1047 | 2.1047 | 0.0 | 83.38 Neigh | 0.042947 | 0.042947 | 0.042947 | 0.0 | 1.70 Comm | 0.11776 | 0.11776 | 0.11776 | 0.0 | 4.67 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.04 Other | | 0.2576 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54324 ave 54324 max 54324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54324 Ave neighs/atom = 468.31 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 : 1531261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531261 -20.723174 -20.723174 32.634746 -27.181014 35.236776 89.848476 -20.723174 0 1531300 -20.723603 -20.723603 -0.63868746 -0.99212729 -1.9184391 0.994504 -20.723603 0 1531400 -20.723629 -20.723629 -0.055498896 0.033258373 0.12822833 -0.3279834 -20.723629 0 1531500 -20.72363 -20.72363 -0.056055778 0.020742205 -0.11530881 -0.073600726 -20.72363 0 1531600 -20.72363 -20.72363 -0.016081682 -0.080410017 0.049949581 -0.017784609 -20.72363 0 1531616 -20.72363 -20.72363 0.002161155 0.002201005 0.0020943083 0.0021881517 -20.72363 0 Loop time of 1.18284 on 1 procs for 355 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7231740174 -20.7236296778 -20.7236296778 Force two-norm initial, final = 0.131748 6.78862e-06 Force max component initial, final = 0.114322 2.80168e-06 Final line search alpha, max atom move = 1 2.80168e-06 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91173 | 0.91173 | 0.91173 | 0.0 | 77.08 Neigh | 0.045308 | 0.045308 | 0.045308 | 0.0 | 3.83 Comm | 0.10037 | 0.10037 | 0.10037 | 0.0 | 8.49 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.04 Other | | 0.1249 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54336 ave 54336 max 54336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54336 Ave neighs/atom = 468.414 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 : 1531616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531616 -20.715904 -20.715904 30.816888 -22.074956 29.883186 84.642433 -20.715904 0 1531700 -20.7163 -20.7163 0.69130591 -0.48110838 0.80853724 1.7464889 -20.7163 0 1531800 -20.716305 -20.716305 0.24507291 0.34959286 -0.030251692 0.41587755 -20.716305 0 1531900 -20.716305 -20.716305 0.068816783 0.041746545 0.1013313 0.063372499 -20.716305 0 1532000 -20.716306 -20.716306 -0.015270028 -0.012765477 -0.017821686 -0.015222922 -20.716306 0 1532100 -20.716306 -20.716306 -0.01551525 -0.016382027 -0.0060728434 -0.024090879 -20.716306 0 1532200 -20.716306 -20.716306 -0.0023260725 0.0023291449 -0.01717718 0.0078698179 -20.716306 0 1532300 -20.716306 -20.716306 -0.0060341565 -0.010891916 -0.0039739762 -0.0032365772 -20.716306 0 1532307 -20.716306 -20.716306 0.0037361547 0.0018655586 0.0045270538 0.0048158516 -20.716306 0 Loop time of 2.23264 on 1 procs for 691 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7159035872 -20.7163055332 -20.7163055332 Force two-norm initial, final = 0.121635 9.69747e-06 Force max component initial, final = 0.107726 6.12895e-06 Final line search alpha, max atom move = 1 6.12895e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8605 | 1.8605 | 1.8605 | 0.0 | 83.33 Neigh | 0.036928 | 0.036928 | 0.036928 | 0.0 | 1.65 Comm | 0.068554 | 0.068554 | 0.068554 | 0.0 | 3.07 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.04 Other | | 0.2657 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54292 ave 54292 max 54292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54292 Ave neighs/atom = 468.034 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 : 1532307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532307 -20.709843 -20.709843 25.673722 -16.688821 23.190714 70.519273 -20.709843 0 1532400 -20.710123 -20.710123 2.1487676 2.2867817 3.8400027 0.31951823 -20.710123 0 1532500 -20.710127 -20.710127 -0.34344862 -0.62272603 -0.69169073 0.28407089 -20.710127 0 1532600 -20.710128 -20.710128 -0.26781866 0.42555235 -0.72326407 -0.50574426 -20.710128 0 1532700 -20.710129 -20.710129 0.10901719 0.40540079 -0.061063229 -0.017285985 -20.710129 0 1532800 -20.710129 -20.710129 0.0071507573 0.0054481938 0.0035275491 0.012476529 -20.710129 0 1532900 -20.710129 -20.710129 -5.612896e-05 -3.9821203e-05 9.9899466e-05 -0.00022846514 -20.710129 0 1532936 -20.710129 -20.710129 -1.3624448e-05 -3.127777e-05 -8.0530397e-05 7.0934824e-05 -20.710129 0 Loop time of 1.82832 on 1 procs for 629 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7098428204 -20.7101288202 -20.7101288202 Force two-norm initial, final = 0.100278 1.4816e-07 Force max component initial, final = 0.0897738 1.02536e-07 Final line search alpha, max atom move = 1 1.02536e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5555 | 1.5555 | 1.5555 | 0.0 | 85.08 Neigh | 0.036144 | 0.036144 | 0.036144 | 0.0 | 1.98 Comm | 0.064587 | 0.064587 | 0.064587 | 0.0 | 3.53 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.04 Other | | 0.1713 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54335 ave 54335 max 54335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54335 Ave neighs/atom = 468.405 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 : 1532936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532936 -20.705306 -20.705306 19.816801 -11.696758 16.974688 54.172475 -20.705306 0 1533000 -20.705467 -20.705467 -1.4308594 -3.2560756 -1.3974746 0.36097207 -20.705467 0 1533100 -20.705471 -20.705471 -0.094955632 -0.38512089 -0.16689154 0.26714553 -20.705471 0 1533200 -20.705471 -20.705471 0.15807103 0.36914868 -0.039427664 0.14449208 -20.705471 0 1533300 -20.705471 -20.705471 -0.066100943 0.31922856 -1.1363083 0.61877692 -20.705471 0 1533356 -20.705471 -20.705471 0.004483979 0.0064484732 0.0047335771 0.0022698868 -20.705471 0 Loop time of 1.2648 on 1 procs for 420 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7053060936 -20.7054712693 -20.7054712693 Force two-norm initial, final = 0.076348 1.41044e-05 Force max component initial, final = 0.0689784 8.21265e-06 Final line search alpha, max atom move = 1 8.21265e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0969 | 1.0969 | 1.0969 | 0.0 | 86.72 Neigh | 0.030453 | 0.030453 | 0.030453 | 0.0 | 2.41 Comm | 0.02297 | 0.02297 | 0.02297 | 0.0 | 1.82 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.04 Other | | 0.1139 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54319 ave 54319 max 54319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54319 Ave neighs/atom = 468.267 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 : 1533356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533356 -20.702461 -20.702461 12.041639 -7.8610053 10.110539 33.875385 -20.702461 0 1533400 -20.702522 -20.702522 2.1203784 2.4358023 1.9225293 2.0028037 -20.702522 0 1533500 -20.702528 -20.702528 0.75978409 1.1169062 0.37679587 0.78565018 -20.702528 0 1533600 -20.702528 -20.702528 -0.13186824 -0.13312583 -0.020841208 -0.24163767 -20.702528 0 1533700 -20.702528 -20.702528 0.02199274 0.0081327292 -0.13027017 0.18811566 -20.702528 0 1533800 -20.702528 -20.702528 -0.0035743895 -0.0029768253 -0.0068282894 -0.00091805377 -20.702528 0 1533900 -20.702528 -20.702528 -0.0018483257 -0.0013173054 -0.0026028085 -0.0016248633 -20.702528 0 1534000 -20.702528 -20.702528 -1.9976714e-05 5.2337012e-06 -5.8866813e-05 -6.2970316e-06 -20.702528 0 1534100 -20.702528 -20.702528 -7.6312755e-08 5.617352e-08 5.6882288e-08 -3.4199407e-07 -20.702528 0 1534182 -20.702528 -20.702528 1.3060263e-07 -1.207536e-07 2.0697566e-08 4.9186391e-07 -20.702528 0 Loop time of 2.41571 on 1 procs for 826 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7024608599 -20.7025278978 -20.7025278978 Force two-norm initial, final = 0.0477528 6.47725e-10 Force max component initial, final = 0.0431411 6.26391e-10 Final line search alpha, max atom move = 1 6.26391e-10 Iterations, force evaluations = 826 1649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1084 | 2.1084 | 2.1084 | 0.0 | 87.28 Neigh | 0.010747 | 0.010747 | 0.010747 | 0.0 | 0.44 Comm | 0.043368 | 0.043368 | 0.043368 | 0.0 | 1.80 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.04 Other | | 0.2521 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54311 ave 54311 max 54311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54311 Ave neighs/atom = 468.198 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 : 1534182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534182 -20.701371 -20.701371 5.1036459 -2.6704341 4.3852941 13.596078 -20.701371 0 1534200 -20.701382 -20.701382 -2.0405299 -1.4981185 -0.872827 -3.7506442 -20.701382 0 1534300 -20.701384 -20.701384 -0.0074303263 0.02827982 -0.027467773 -0.023103025 -20.701384 0 1534400 -20.701384 -20.701384 0.0049967669 0.0024183989 0.0069867994 0.0055851025 -20.701384 0 1534500 -20.701384 -20.701384 -2.6813362e-05 -5.7194398e-05 -3.2395838e-05 9.1501496e-06 -20.701384 0 1534594 -20.701384 -20.701384 -2.9754671e-05 -1.7713364e-05 -3.8514358e-05 -3.3036289e-05 -20.701384 0 Loop time of 1.21907 on 1 procs for 412 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7013713557 -20.7013835538 -20.7013835538 Force two-norm initial, final = 0.0192337 6.86357e-08 Force max component initial, final = 0.0173167 4.90558e-08 Final line search alpha, max atom move = 1 4.90558e-08 Iterations, force evaluations = 412 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93474 | 0.93474 | 0.93474 | 0.0 | 76.68 Neigh | 0.0044301 | 0.0044301 | 0.0044301 | 0.0 | 0.36 Comm | 0.093812 | 0.093812 | 0.093812 | 0.0 | 7.70 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.04 Other | | 0.1856 | | | 15.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54296 ave 54296 max 54296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54296 Ave neighs/atom = 468.069 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 : 1534594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534594 -20.702058 -20.702058 -2.6541226 1.2113641 -1.7900704 -7.3836614 -20.702058 0 1534600 -20.702062 -20.702062 -0.51210291 -0.51285564 -0.66156595 -0.36188715 -20.702062 0 1534700 -20.702063 -20.702063 -0.24667457 -0.062593843 -0.19773105 -0.47969882 -20.702063 0 1534800 -20.702063 -20.702063 -0.025555634 0.11824684 -0.14446749 -0.050446251 -20.702063 0 1534900 -20.702064 -20.702064 -0.063550243 0.080838531 -0.1249978 -0.14649147 -20.702064 0 1535000 -20.702064 -20.702064 1.3269272e-05 0.00048522889 -0.00035213229 -9.3288782e-05 -20.702064 0 1535100 -20.702064 -20.702064 -1.7648041e-05 0.00011242892 -1.9178045e-05 -0.00014619499 -20.702064 0 1535158 -20.702064 -20.702064 1.0496323e-05 2.2067862e-05 8.658348e-06 7.6276004e-07 -20.702064 0 Loop time of 1.58775 on 1 procs for 564 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.702058312 -20.7020635432 -20.7020635432 Force two-norm initial, final = 0.0103496 4.62508e-08 Force max component initial, final = 0.00940465 2.81073e-08 Final line search alpha, max atom move = 1 2.81073e-08 Iterations, force evaluations = 564 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3755 | 1.3755 | 1.3755 | 0.0 | 86.63 Neigh | 0.0017948 | 0.0017948 | 0.0017948 | 0.0 | 0.11 Comm | 0.043558 | 0.043558 | 0.043558 | 0.0 | 2.74 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.04 Other | | 0.1662 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54283 ave 54283 max 54283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54283 Ave neighs/atom = 467.957 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 : 1535158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535158 -20.704507 -20.704507 -9.8931338 6.0476046 -8.1881155 -27.538891 -20.704507 0 1535200 -20.704552 -20.704552 -0.76483661 -0.93840026 -1.682431 0.32632138 -20.704552 0 1535300 -20.704553 -20.704553 -0.041638266 -0.068152643 0.018497738 -0.075259893 -20.704553 0 1535400 -20.704553 -20.704553 -4.2965081e-05 -3.1229371e-05 -5.62688e-05 -4.1397072e-05 -20.704553 0 Loop time of 0.696311 on 1 procs for 242 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7045070279 -20.7045528759 -20.7045528759 Force two-norm initial, final = 0.0386864 6.11641e-07 Force max component initial, final = 0.0350758 1.35731e-07 Final line search alpha, max atom move = 1 1.35731e-07 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56121 | 0.56121 | 0.56121 | 0.0 | 80.60 Neigh | 0.0053754 | 0.0053754 | 0.0053754 | 0.0 | 0.77 Comm | 0.04108 | 0.04108 | 0.04108 | 0.0 | 5.90 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.03 Other | | 0.08835 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54271 ave 54271 max 54271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54271 Ave neighs/atom = 467.853 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 : 1535400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535400 -20.708664 -20.708664 -16.388816 10.424905 -13.819647 -45.771705 -20.708664 0 1535500 -20.708792 -20.708792 0.27021424 0.19391343 0.47602416 0.14070512 -20.708792 0 1535600 -20.708792 -20.708792 0.09955419 0.0017462746 0.19647194 0.10044436 -20.708792 0 1535700 -20.708792 -20.708792 0.0045294498 0.02142242 -0.011999464 0.0041653933 -20.708792 0 1535800 -20.708792 -20.708792 -0.0030176099 -0.0029873875 -0.0030022071 -0.003063235 -20.708792 0 1535900 -20.708792 -20.708792 -0.00010503703 -4.6463047e-05 -0.00010160459 -0.00016704346 -20.708792 0 1536000 -20.708792 -20.708792 3.5521045e-07 5.5704119e-05 -9.7671419e-05 4.3032931e-05 -20.708792 0 1536074 -20.708792 -20.708792 6.9935528e-05 2.8544197e-05 0.00010564842 7.5613971e-05 -20.708792 0 Loop time of 1.82255 on 1 procs for 674 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7086639083 -20.7087916789 -20.7087916789 Force two-norm initial, final = 0.0644623 1.84366e-07 Force max component initial, final = 0.0582934 1.34534e-07 Final line search alpha, max atom move = 1 1.34534e-07 Iterations, force evaluations = 674 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.497 | 1.497 | 1.497 | 0.0 | 82.14 Neigh | 0.022055 | 0.022055 | 0.022055 | 0.0 | 1.21 Comm | 0.06979 | 0.06979 | 0.06979 | 0.0 | 3.83 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.04 Other | | 0.2328 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54279 ave 54279 max 54279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54279 Ave neighs/atom = 467.922 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 : 1536074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536074 -20.71438 -20.71438 -22.439728 14.459387 -19.631196 -62.147375 -20.71438 0 1536100 -20.714596 -20.714596 -0.99689308 -0.24302227 -1.5409151 -1.2067419 -20.714596 0 1536200 -20.714618 -20.714618 -0.010388799 -0.014370174 0.026856717 -0.043652941 -20.714618 0 1536300 -20.714618 -20.714618 0.00012222306 -0.00041330669 -1.3812169e-05 0.00079378804 -20.714618 0 1536400 -20.714618 -20.714618 7.5638649e-06 -6.851939e-05 3.819825e-05 5.3012735e-05 -20.714618 0 1536500 -20.714618 -20.714618 -2.0795818e-06 -2.8134936e-06 -1.1633063e-06 -2.2619454e-06 -20.714618 0 1536520 -20.714618 -20.714618 -3.3469055e-06 -3.9980289e-06 -7.3425023e-06 1.2998146e-06 -20.714618 0 Loop time of 1.11617 on 1 procs for 446 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7143804006 -20.7146182183 -20.7146182183 Force two-norm initial, final = 0.0878925 1.08901e-08 Force max component initial, final = 0.0791373 9.34828e-09 Final line search alpha, max atom move = 1 9.34828e-09 Iterations, force evaluations = 446 891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91482 | 0.91482 | 0.91482 | 0.0 | 81.96 Neigh | 0.011102 | 0.011102 | 0.011102 | 0.0 | 0.99 Comm | 0.068042 | 0.068042 | 0.068042 | 0.0 | 6.10 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.05 Other | | 0.1215 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54274 ave 54274 max 54274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54274 Ave neighs/atom = 467.879 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 : 1536520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536520 -20.721369 -20.721369 -27.318061 18.463935 -25.183585 -75.234533 -20.721369 0 1536600 -20.721716 -20.721716 0.61183195 -1.1208775 -0.67177908 3.6281524 -20.721716 0 1536700 -20.72172 -20.72172 0.38036905 0.18813158 0.34517983 0.60779573 -20.72172 0 1536800 -20.72172 -20.72172 -0.0033749034 -0.015445004 -0.0099114526 0.015231747 -20.72172 0 1536900 -20.72172 -20.72172 0.0025574047 0.004335967 0.00031445415 0.0030217929 -20.72172 0 1537000 -20.72172 -20.72172 -0.00042123808 0.00024368822 -0.0013379148 -0.00016948767 -20.72172 0 1537100 -20.72172 -20.72172 -1.7312798e-05 -2.696298e-05 -3.2939079e-06 -2.1681505e-05 -20.72172 0 1537116 -20.72172 -20.72172 2.1653111e-06 -1.8416384e-06 3.3541313e-06 4.9834404e-06 -20.72172 0 Loop time of 1.75182 on 1 procs for 596 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7213688724 -20.721720399 -20.721720399 Force two-norm initial, final = 0.107144 8.68101e-09 Force max component initial, final = 0.0957831 6.34482e-09 Final line search alpha, max atom move = 1 6.34482e-09 Iterations, force evaluations = 596 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4687 | 1.4687 | 1.4687 | 0.0 | 83.84 Neigh | 0.048678 | 0.048678 | 0.048678 | 0.0 | 2.78 Comm | 0.062961 | 0.062961 | 0.062961 | 0.0 | 3.59 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.04 Other | | 0.1707 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54279 ave 54279 max 54279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54279 Ave neighs/atom = 467.922 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 : 1537116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537116 -20.72911 -20.72911 -29.399416 23.031057 -30.273001 -80.956305 -20.72911 0 1537200 -20.729525 -20.729525 0.17588288 1.238069 -0.72909005 0.01866967 -20.729525 0 1537300 -20.729528 -20.729528 0.24953804 0.26483057 0.96881579 -0.48503224 -20.729528 0 1537400 -20.729528 -20.729528 -0.0077257327 -0.0071504475 -0.0080518853 -0.0079748653 -20.729528 0 1537471 -20.729528 -20.729528 -2.2287935e-06 0.00035640871 -0.0004288199 6.5724811e-05 -20.729528 0 Loop time of 1.05557 on 1 procs for 355 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7291099405 -20.7295284991 -20.7295284991 Force two-norm initial, final = 0.117582 1.65103e-06 Force max component initial, final = 0.103042 5.45716e-07 Final line search alpha, max atom move = 0.5 2.72858e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84161 | 0.84161 | 0.84161 | 0.0 | 79.73 Neigh | 0.067218 | 0.067218 | 0.067218 | 0.0 | 6.37 Comm | 0.022718 | 0.022718 | 0.022718 | 0.0 | 2.15 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.04 Other | | 0.1236 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54317 ave 54317 max 54317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54317 Ave neighs/atom = 468.25 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 : 1537471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537471 -20.736674 -20.736674 -28.134784 28.174909 -34.662543 -77.916718 -20.736674 0 1537500 -20.737028 -20.737028 -1.3443574 -1.0341856 2.0272234 -5.0261099 -20.737028 0 1537600 -20.737066 -20.737066 0.052536091 0.043657454 0.11301617 0.00093465338 -20.737066 0 1537700 -20.737066 -20.737066 -4.3692892e-05 0.00016934104 0.00065282492 -0.00095324464 -20.737066 0 1537800 -20.737066 -20.737066 -0.00019982748 0.00026824626 -0.00044449429 -0.00042323442 -20.737066 0 1537900 -20.737066 -20.737066 8.7216658e-06 2.3178245e-05 5.104789e-05 -4.8061138e-05 -20.737066 0 1538000 -20.737066 -20.737066 2.9275124e-09 2.0352172e-09 3.1570631e-09 3.5902567e-09 -20.737066 0 1538100 -20.737066 -20.737066 -1.0816725e-10 3.7306077e-10 -2.9335356e-10 -4.0420897e-10 -20.737066 0 1538106 -20.737066 -20.737066 -8.8518058e-11 4.1112198e-11 -3.5635139e-11 -2.7103123e-10 -20.737066 0 Loop time of 1.88671 on 1 procs for 635 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7366738784 -20.7370660743 -20.7370660743 Force two-norm initial, final = 0.117761 4.2499e-13 Force max component initial, final = 0.0991481 3.44905e-13 Final line search alpha, max atom move = 1 3.44905e-13 Iterations, force evaluations = 635 1269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5914 | 1.5914 | 1.5914 | 0.0 | 84.35 Neigh | 0.054302 | 0.054302 | 0.054302 | 0.0 | 2.88 Comm | 0.082313 | 0.082313 | 0.082313 | 0.0 | 4.36 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.04 Other | | 0.1579 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54325 ave 54325 max 54325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54325 Ave neighs/atom = 468.319 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 : 1538106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538106 -20.742623 -20.742623 -21.791578 32.665256 -37.563728 -60.476263 -20.742623 0 1538200 -20.742866 -20.742866 -2.7664377 -3.3261939 -3.2297402 -1.7433791 -20.742866 0 1538300 -20.742867 -20.742867 0.09549006 0.12464395 0.076738119 0.085088108 -20.742867 0 1538400 -20.742867 -20.742867 0.025396767 0.017276115 0.030214756 0.028699431 -20.742867 0 1538500 -20.742867 -20.742867 -0.026888621 -0.010866604 -0.015074033 -0.054725227 -20.742867 0 1538600 -20.742867 -20.742867 -0.0022297489 -0.0048646187 -0.0063973015 0.0045726734 -20.742867 0 1538700 -20.742867 -20.742867 -0.00037931379 -0.00080827571 0.00018705049 -0.00051671614 -20.742867 0 1538800 -20.742867 -20.742867 -2.4626244e-05 1.66466e-05 -6.3412727e-05 -2.7112604e-05 -20.742867 0 1538812 -20.742867 -20.742867 7.4582608e-09 -1.0280034e-07 2.2193017e-07 -9.6755048e-08 -20.742867 0 Loop time of 2.09885 on 1 procs for 706 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.742622777 -20.7428673807 -20.7428673807 Force two-norm initial, final = 0.102115 2.74116e-08 Force max component initial, final = 0.0769369 5.9197e-09 Final line search alpha, max atom move = 0.5 2.95985e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7796 | 1.7796 | 1.7796 | 0.0 | 84.79 Neigh | 0.022198 | 0.022198 | 0.022198 | 0.0 | 1.06 Comm | 0.039255 | 0.039255 | 0.039255 | 0.0 | 1.87 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.04 Other | | 0.2568 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54333 ave 54333 max 54333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54333 Ave neighs/atom = 468.388 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538812 -20.74507 -20.74507 -8.1069153 37.373317 -37.591414 -24.102649 -20.74507 0 1538900 -20.745128 -20.745128 -0.040822809 -0.042989003 -0.07939402 -8.5403608e-05 -20.745128 0 1539000 -20.745129 -20.745129 0.084686663 0.078317234 0.070539602 0.10520315 -20.745129 0 1539100 -20.745129 -20.745129 0.012515204 0.0094244297 0.010457678 0.017663503 -20.745129 0 1539200 -20.745129 -20.745129 -0.00024874785 0.00072203974 -0.0015617036 9.3420284e-05 -20.745129 0 1539283 -20.745129 -20.745129 1.4049659e-05 -1.9228337e-05 3.053565e-05 3.0841664e-05 -20.745129 0 Loop time of 1.36798 on 1 procs for 471 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7450701146 -20.7451287566 -20.7451287566 Force two-norm initial, final = 0.0747604 8.63408e-08 Force max component initial, final = 0.0478146 3.92303e-08 Final line search alpha, max atom move = 1 3.92303e-08 Iterations, force evaluations = 471 941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1681 | 1.1681 | 1.1681 | 0.0 | 85.39 Neigh | 0.00474 | 0.00474 | 0.00474 | 0.0 | 0.35 Comm | 0.044381 | 0.044381 | 0.044381 | 0.0 | 3.24 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.04 Other | | 0.1501 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54317 ave 54317 max 54317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54317 Ave neighs/atom = 468.25 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 : 1539283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539283 -20.742218 -20.742218 11.73331 39.132111 -34.507603 30.575422 -20.742218 0 1539300 -20.74229 -20.74229 -2.5988617 -3.7038592 -0.4164407 -3.6762853 -20.74229 0 1539400 -20.7423 -20.7423 0.043292847 -0.14540073 -0.10335025 0.37862952 -20.7423 0 1539500 -20.7423 -20.7423 0.00085969382 -0.032936476 0.059886059 -0.024370502 -20.7423 0 1539600 -20.7423 -20.7423 5.1109453e-06 8.8705058e-05 -0.000325168 0.00025179578 -20.7423 0 1539626 -20.7423 -20.7423 -1.4501371e-06 1.3575668e-05 -6.3343897e-05 4.5417818e-05 -20.7423 0 Loop time of 0.721838 on 1 procs for 343 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7422182698 -20.7422999463 -20.7422999463 Force two-norm initial, final = 0.0779925 2.16381e-07 Force max component initial, final = 0.049771 8.05898e-08 Final line search alpha, max atom move = 0.5 4.02949e-08 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60598 | 0.60598 | 0.60598 | 0.0 | 83.95 Neigh | 0.023403 | 0.023403 | 0.023403 | 0.0 | 3.24 Comm | 0.03353 | 0.03353 | 0.03353 | 0.0 | 4.65 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.05 Other | | 0.05848 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54528 ave 54528 max 54528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54528 Ave neighs/atom = 470.069 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 : 1539626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539626 -20.733388 -20.733388 34.726708 37.285679 -28.101811 94.996258 -20.733388 0 1539700 -20.733914 -20.733914 -3.1201302 -2.416514 -4.7489391 -2.1949375 -20.733914 0 1539800 -20.733919 -20.733919 0.12265227 0.12759063 -0.049040604 0.28940678 -20.733919 0 1539900 -20.73392 -20.73392 0.017969066 -0.15617442 -0.013249896 0.22333151 -20.73392 0 1540000 -20.73392 -20.73392 -0.037026612 0.048543076 -0.15761191 -0.0020109969 -20.73392 0 1540100 -20.73392 -20.73392 0.011794545 0.0059807588 0.01458226 0.014820615 -20.73392 0 1540200 -20.73392 -20.73392 0.00064805099 -0.00037567471 0.00086494866 0.001454879 -20.73392 0 1540300 -20.73392 -20.73392 4.1949664e-05 -1.1503792e-05 6.4179361e-05 7.3173422e-05 -20.73392 0 1540400 -20.73392 -20.73392 6.4124658e-07 9.3516653e-07 1.5388505e-06 -5.502773e-07 -20.73392 0 1540500 -20.73392 -20.73392 2.0045982e-08 -2.1867054e-07 1.7744381e-07 1.0136467e-07 -20.73392 0 1540600 -20.73392 -20.73392 3.3247081e-08 2.0346419e-08 3.8366437e-08 4.1028387e-08 -20.73392 0 1540700 -20.73392 -20.73392 -3.3321838e-10 -3.4141021e-10 -1.8151022e-10 -4.767347e-10 -20.73392 0 1540764 -20.73392 -20.73392 7.2239165e-11 2.8631625e-10 -7.1219617e-11 1.6208603e-12 -20.73392 0 Loop time of 2.38826 on 1 procs for 1138 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7333876696 -20.7339199545 -20.7339199545 Force two-norm initial, final = 0.139303 5.55698e-13 Force max component initial, final = 0.120834 3.64252e-13 Final line search alpha, max atom move = 1 3.64252e-13 Iterations, force evaluations = 1138 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0313 | 2.0313 | 2.0313 | 0.0 | 85.05 Neigh | 0.02809 | 0.02809 | 0.02809 | 0.0 | 1.18 Comm | 0.091925 | 0.091925 | 0.091925 | 0.0 | 3.85 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.01 Modify | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.05 Other | | 0.2355 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54472 ave 54472 max 54472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54472 Ave neighs/atom = 469.586 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 : 1540764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540764 -20.719677 -20.719677 55.357218 31.484843 -20.209887 154.7967 -20.719677 0 1540800 -20.720887 -20.720887 -5.2261499 -5.5994906 -7.3973737 -2.6815853 -20.720887 0 1540900 -20.720972 -20.720972 0.077320993 0.93424847 0.23649635 -0.93878185 -20.720972 0 1541000 -20.720974 -20.720974 0.29082273 0.08786906 0.50127721 0.28332192 -20.720974 0 1541100 -20.720974 -20.720974 -0.0068521565 -0.069498383 0.07683858 -0.027896666 -20.720974 0 1541200 -20.720974 -20.720974 -0.0018215259 0.00030841329 0.0038967935 -0.0096697845 -20.720974 0 1541300 -20.720974 -20.720974 0.00012776507 0.001477123 -0.00039209 -0.00070173777 -20.720974 0 1541400 -20.720974 -20.720974 0.00025526641 0.0002384866 3.4333201e-05 0.00049297942 -20.720974 0 1541493 -20.720974 -20.720974 2.7506782e-05 2.9770559e-05 1.6775106e-05 3.5974682e-05 -20.720974 0 Loop time of 2.18569 on 1 procs for 729 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7196773337 -20.720974087 -20.720974087 Force two-norm initial, final = 0.210512 6.32356e-08 Force max component initial, final = 0.196951 4.57665e-08 Final line search alpha, max atom move = 1 4.57665e-08 Iterations, force evaluations = 729 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8314 | 1.8314 | 1.8314 | 0.0 | 83.79 Neigh | 0.06732 | 0.06732 | 0.06732 | 0.0 | 3.08 Comm | 0.089718 | 0.089718 | 0.089718 | 0.0 | 4.10 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.04 Other | | 0.1963 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54468 ave 54468 max 54468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54468 Ave neighs/atom = 469.552 Neighbor list builds = 45 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541493 -20.703354 -20.703354 68.250255 21.988056 -12.867985 195.63069 -20.703354 0 1541500 -20.70469 -20.70469 14.481231 11.985347 13.213887 18.244458 -20.70469 0 1541600 -20.705308 -20.705308 -0.27467475 0.38183772 1.9962019 -3.2020638 -20.705308 0 1541700 -20.705313 -20.705313 0.047927159 -0.023050458 0.11495014 0.051881792 -20.705313 0 1541800 -20.705313 -20.705313 0.12543089 -0.049272569 0.26676446 0.15880079 -20.705313 0 1541900 -20.705313 -20.705313 -0.00073619527 0.051941246 -0.041791734 -0.012358098 -20.705313 0 1542000 -20.705313 -20.705313 0.00018009962 -0.0066607516 -0.015349653 0.022550703 -20.705313 0 1542100 -20.705313 -20.705313 -0.008613552 -0.0088421794 0.017371507 -0.034369984 -20.705313 0 1542200 -20.705313 -20.705313 -0.0010230625 0.0025687876 -0.0006935505 -0.0049444248 -20.705313 0 1542300 -20.705313 -20.705313 -0.0044175617 -0.0035643031 -0.0029240928 -0.0067642891 -20.705313 0 1542400 -20.705313 -20.705313 -0.00016782745 -0.000982811 -0.0013909479 0.0018702765 -20.705313 0 1542500 -20.705313 -20.705313 0.00020013726 0.00031711514 0.00034658004 -6.3283414e-05 -20.705313 0 1542550 -20.705313 -20.705313 -2.5437835e-08 4.3480793e-06 -3.9755529e-06 -4.4883988e-07 -20.705313 0 Loop time of 2.44195 on 1 procs for 1057 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7033542666 -20.7053130001 -20.7053130001 Force two-norm initial, final = 0.261055 5.47032e-08 Force max component initial, final = 0.24901 1.42085e-08 Final line search alpha, max atom move = 0.5 7.10424e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.927 | 1.927 | 1.927 | 0.0 | 78.91 Neigh | 0.051985 | 0.051985 | 0.051985 | 0.0 | 2.13 Comm | 0.071804 | 0.071804 | 0.071804 | 0.0 | 2.94 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0012078 | 0.0012078 | 0.0012078 | 0.0 | 0.05 Other | | 0.3897 | | | 15.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54457 ave 54457 max 54457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54457 Ave neighs/atom = 469.457 Neighbor list builds = 33 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542550 -20.686511 -20.686511 73.789118 12.719977 -7.0262165 215.67359 -20.686511 0 1542600 -20.688688 -20.688688 -1.2583194 1.9255738 -5.4107956 -0.28973648 -20.688688 0 1542700 -20.688786 -20.688786 0.61388678 2.0668001 0.95689354 -1.1820333 -20.688786 0 1542800 -20.688787 -20.688787 -0.06290439 -0.11450694 0.22841363 -0.30261986 -20.688787 0 1542900 -20.688787 -20.688787 -0.039381463 -0.10179508 0.041507 -0.057856311 -20.688787 0 1543000 -20.688787 -20.688787 -4.2751295e-05 0.00052422744 -2.2256532e-05 -0.0006302248 -20.688787 0 1543100 -20.688787 -20.688787 -0.00021159513 -6.8476826e-05 -9.0694562e-05 -0.00047561401 -20.688787 0 1543119 -20.688787 -20.688787 7.2450188e-06 -0.00012491335 0.00026981689 -0.00012316848 -20.688787 0 Loop time of 1.86222 on 1 procs for 569 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6865105332 -20.6887871699 -20.6887871699 Force two-norm initial, final = 0.285923 4.88161e-07 Force max component initial, final = 0.274667 3.43813e-07 Final line search alpha, max atom move = 1 3.43813e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5363 | 1.5363 | 1.5363 | 0.0 | 82.50 Neigh | 0.078857 | 0.078857 | 0.078857 | 0.0 | 4.23 Comm | 0.046806 | 0.046806 | 0.046806 | 0.0 | 2.51 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.04 Other | | 0.1994 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54465 ave 54465 max 54465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54465 Ave neighs/atom = 469.526 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 : 1543119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543119 -20.6705 -20.6705 73.001661 4.8210036 -3.0335542 217.21753 -20.6705 0 1543200 -20.672716 -20.672716 -5.7169507 -3.9593361 -10.883842 -2.3076738 -20.672716 0 1543300 -20.672743 -20.672743 -0.012234812 0.013055356 0.026481975 -0.076241768 -20.672743 0 1543400 -20.672743 -20.672743 -0.0011001565 -0.00085684924 -0.00040402136 -0.002039599 -20.672743 0 1543500 -20.672743 -20.672743 -0.00022622282 -0.00076794226 -4.918817e-06 9.4192616e-05 -20.672743 0 1543600 -20.672743 -20.672743 -1.1153095e-05 1.6119572e-05 2.9944578e-05 -7.9523435e-05 -20.672743 0 1543700 -20.672743 -20.672743 -6.9566683e-05 -6.2235134e-05 -0.00023867126 9.2206349e-05 -20.672743 0 1543800 -20.672743 -20.672743 -6.1149986e-05 -0.00010844738 -4.5804659e-05 -2.9197916e-05 -20.672743 0 1543825 -20.672743 -20.672743 -1.2625444e-08 -3.0148182e-07 1.4744975e-07 1.1615574e-07 -20.672743 0 Loop time of 2.26827 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6704999293 -20.6727427864 -20.6727427864 Force two-norm initial, final = 0.287211 1.73215e-08 Force max component initial, final = 0.276797 3.20061e-09 Final line search alpha, max atom move = 0.5 1.60031e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8324 | 1.8324 | 1.8324 | 0.0 | 80.79 Neigh | 0.1238 | 0.1238 | 0.1238 | 0.0 | 5.46 Comm | 0.053981 | 0.053981 | 0.053981 | 0.0 | 2.38 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.03 Other | | 0.2571 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54435 ave 54435 max 54435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54435 Ave neighs/atom = 469.267 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 : 1543825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543825 -20.656001 -20.656001 67.284975 -1.9141964 -0.87332897 204.64245 -20.656001 0 1543900 -20.657958 -20.657958 4.9954076 5.5967631 8.4340315 0.95542819 -20.657958 0 1544000 -20.657976 -20.657976 0.24337098 0.43261456 0.37730659 -0.079808219 -20.657976 0 1544100 -20.657976 -20.657976 0.003488431 0.039851747 -0.032850216 0.003463762 -20.657976 0 1544200 -20.657976 -20.657976 0.023169243 -0.058686417 0.085179754 0.043014393 -20.657976 0 1544300 -20.657976 -20.657976 0.0046208002 0.0096060107 -0.0016045924 0.0058609824 -20.657976 0 1544400 -20.657976 -20.657976 0.0006982595 0.00031077079 0.0010199777 0.00076403002 -20.657976 0 1544500 -20.657976 -20.657976 0.00015339451 0.00022695103 6.0886171e-05 0.00017234633 -20.657976 0 1544531 -20.657976 -20.657976 1.2019205e-07 -2.3428285e-06 6.2935446e-06 -3.5901399e-06 -20.657976 0 Loop time of 2.33065 on 1 procs for 706 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6560011532 -20.6579761386 -20.6579761386 Force two-norm initial, final = 0.270406 1.19509e-07 Force max component initial, final = 0.260931 2.46941e-08 Final line search alpha, max atom move = 0.5 1.23471e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8807 | 1.8807 | 1.8807 | 0.0 | 80.70 Neigh | 0.07197 | 0.07197 | 0.07197 | 0.0 | 3.09 Comm | 0.12332 | 0.12332 | 0.12332 | 0.0 | 5.29 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.04 Other | | 0.2536 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54407 ave 54407 max 54407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54407 Ave neighs/atom = 469.026 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 : 1544531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544531 -20.643262 -20.643262 60.083042 -5.0803707 0.13936339 185.19013 -20.643262 0 1544600 -20.644852 -20.644852 11.987607 13.630346 6.0663779 16.266097 -20.644852 0 1544700 -20.644876 -20.644876 0.33257512 0.57434579 0.22629684 0.19708273 -20.644876 0 1544800 -20.644876 -20.644876 -0.0018680776 -0.0047069281 0.074768877 -0.075666182 -20.644876 0 1544831 -20.644876 -20.644876 3.6543655e-05 0.00028242767 0.00064462042 -0.00081741713 -20.644876 0 Loop time of 1.0614 on 1 procs for 300 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.643262283 -20.6448762915 -20.6448762915 Force two-norm initial, final = 0.244678 3.00618e-06 Force max component initial, final = 0.236267 1.04285e-06 Final line search alpha, max atom move = 1 1.04285e-06 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82046 | 0.82046 | 0.82046 | 0.0 | 77.30 Neigh | 0.083365 | 0.083365 | 0.083365 | 0.0 | 7.85 Comm | 0.051468 | 0.051468 | 0.051468 | 0.0 | 4.85 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.04 Other | | 0.1056 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54339 ave 54339 max 54339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54339 Ave neighs/atom = 468.44 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 : 1544831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544831 -20.632325 -20.632325 52.087548 -7.2175607 0.75270614 162.7275 -20.632325 0 1544900 -20.633554 -20.633554 -2.875421 -2.4610115 1.7406769 -7.9059284 -20.633554 0 1545000 -20.633571 -20.633571 -0.66362552 -0.029722239 -0.32341523 -1.6377391 -20.633571 0 1545100 -20.633572 -20.633572 0.012228095 0.27883426 -0.38914343 0.14699345 -20.633572 0 1545200 -20.633573 -20.633573 0.35597306 0.29804072 0.662668 0.10721046 -20.633573 0 1545300 -20.633573 -20.633573 0.032924681 0.07897744 0.017739495 0.0020571081 -20.633573 0 1545400 -20.633573 -20.633573 0.034628543 0.039969607 0.081007187 -0.017091164 -20.633573 0 1545452 -20.633573 -20.633573 0.0054755183 0.0063288965 0.0053983123 0.0046993461 -20.633573 0 Loop time of 1.99107 on 1 procs for 621 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.632325423 -20.6335726712 -20.6335726712 Force two-norm initial, final = 0.21501 1.84864e-05 Force max component initial, final = 0.207723 8.08337e-06 Final line search alpha, max atom move = 1 8.08337e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6303 | 1.6303 | 1.6303 | 0.0 | 81.88 Neigh | 0.0464 | 0.0464 | 0.0464 | 0.0 | 2.33 Comm | 0.067838 | 0.067838 | 0.067838 | 0.0 | 3.41 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.04 Other | | 0.2457 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54310 ave 54310 max 54310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54310 Ave neighs/atom = 468.19 Neighbor list builds = 37 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 : 1545452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545452 -20.623158 -20.623158 43.302133 -8.5958905 0.89225577 137.61003 -20.623158 0 1545500 -20.624035 -20.624035 -7.5643226 -9.9187555 -4.6221177 -8.1520947 -20.624035 0 1545600 -20.624062 -20.624062 0.19667778 0.25040612 0.4957436 -0.15611636 -20.624062 0 1545700 -20.624063 -20.624063 0.097535336 0.28466526 0.16322641 -0.15528565 -20.624063 0 1545800 -20.624063 -20.624063 -0.10396788 -0.060880121 -0.051788694 -0.19923483 -20.624063 0 1545900 -20.624063 -20.624063 -0.01440447 -0.018509428 -0.00075952745 -0.023944455 -20.624063 0 1546000 -20.624063 -20.624063 -0.0014590433 -0.00076563108 0.0010922306 -0.0047037295 -20.624063 0 1546100 -20.624063 -20.624063 -0.0014461757 0.0032930437 -0.00051190645 -0.0071196643 -20.624063 0 1546200 -20.624063 -20.624063 -6.9226223e-05 -0.00055010234 0.00062366007 -0.0002812364 -20.624063 0 1546300 -20.624063 -20.624063 -6.8293002e-05 0.00014548222 -0.00032113848 -2.9222737e-05 -20.624063 0 1546400 -20.624063 -20.624063 -2.211654e-05 -3.2908629e-05 -5.2396542e-06 -2.8201337e-05 -20.624063 0 1546500 -20.624063 -20.624063 -1.1605138e-06 -2.2272157e-06 1.4225564e-06 -2.6768821e-06 -20.624063 0 1546600 -20.624063 -20.624063 3.9138438e-08 -5.3040014e-07 -1.5566974e-07 8.034852e-07 -20.624063 0 1546697 -20.624063 -20.624063 -1.4019067e-10 -5.864437e-10 -4.0088178e-10 5.6675346e-10 -20.624063 0 Loop time of 4.0255 on 1 procs for 1245 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.623157978 -20.6240628531 -20.6240628531 Force two-norm initial, final = 0.181995 1.4393e-12 Force max component initial, final = 0.175747 7.49325e-13 Final line search alpha, max atom move = 1 7.49325e-13 Iterations, force evaluations = 1245 2487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3351 | 3.3351 | 3.3351 | 0.0 | 82.85 Neigh | 0.089578 | 0.089578 | 0.089578 | 0.0 | 2.23 Comm | 0.1325 | 0.1325 | 0.1325 | 0.0 | 3.29 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.01 Modify | 0.01422 | 0.01422 | 0.01422 | 0.0 | 0.35 Other | | 0.4538 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54274 ave 54274 max 54274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54274 Ave neighs/atom = 467.879 Neighbor list builds = 27 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 : 1546697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546697 -20.615655 -20.615655 35.366 -8.2480337 0.97449332 113.37154 -20.615655 0 1546700 -20.615729 -20.615729 37.161306 13.316871 9.4779715 88.689075 -20.615729 0 1546800 -20.616274 -20.616274 0.22854954 2.2616174 -3.6942562 2.1182874 -20.616274 0 1546900 -20.616277 -20.616277 -0.029852922 -0.041934817 -0.020937569 -0.02668638 -20.616277 0 1547000 -20.616277 -20.616277 -0.0014158031 -0.032674702 0.034115019 -0.0056877266 -20.616277 0 1547100 -20.616277 -20.616277 0.037593334 0.051060016 0.014326045 0.047393942 -20.616277 0 1547200 -20.616277 -20.616277 0.00049626199 -0.0013319778 0.0068637103 -0.0040429465 -20.616277 0 1547300 -20.616277 -20.616277 -0.00089564082 -0.00068692141 -0.0010927731 -0.00090722797 -20.616277 0 1547400 -20.616277 -20.616277 2.8946992e-05 -5.9750504e-06 -1.3973235e-05 0.00010678926 -20.616277 0 1547500 -20.616277 -20.616277 1.6300912e-06 1.8084691e-06 3.4718399e-06 -3.9003541e-07 -20.616277 0 1547600 -20.616277 -20.616277 -2.4729627e-07 -6.6111782e-08 1.7170689e-08 -6.9294772e-07 -20.616277 0 1547604 -20.616277 -20.616277 -9.411053e-08 -2.287925e-07 -5.8212544e-07 5.2858635e-07 -20.616277 0 Loop time of 2.90264 on 1 procs for 907 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6156551825 -20.6162769206 -20.6162769206 Force two-norm initial, final = 0.150008 1.13045e-09 Force max component initial, final = 0.144853 7.4401e-10 Final line search alpha, max atom move = 1 7.4401e-10 Iterations, force evaluations = 907 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4361 | 2.4361 | 2.4361 | 0.0 | 83.93 Neigh | 0.078004 | 0.078004 | 0.078004 | 0.0 | 2.69 Comm | 0.068912 | 0.068912 | 0.068912 | 0.0 | 2.37 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.04 Other | | 0.3183 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54242 ave 54242 max 54242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54242 Ave neighs/atom = 467.603 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 : 1547604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547604 -20.609745 -20.609745 27.654867 -7.492443 1.0356673 89.421377 -20.609745 0 1547700 -20.610138 -20.610138 0.19271202 -0.6287394 0.67251651 0.53435897 -20.610138 0 1547800 -20.610139 -20.610139 -0.038974604 0.12707913 -0.14083302 -0.10316992 -20.610139 0 1547900 -20.610139 -20.610139 -3.6100836e-05 1.1887826e-05 -3.1504405e-05 -8.8685928e-05 -20.610139 0 1548000 -20.610139 -20.610139 2.2716009e-05 9.8000781e-06 -8.6855465e-06 6.7033494e-05 -20.610139 0 1548100 -20.610139 -20.610139 -2.0224672e-06 3.397107e-06 -6.4819205e-06 -2.9825881e-06 -20.610139 0 1548200 -20.610139 -20.610139 5.5664715e-10 -3.5382395e-08 5.2116367e-09 3.18407e-08 -20.610139 0 1548300 -20.610139 -20.610139 -3.7994492e-10 -2.7975145e-09 1.593376e-09 6.4303729e-11 -20.610139 0 1548350 -20.610139 -20.610139 3.1885475e-09 4.232086e-09 3.8003456e-09 1.5332109e-09 -20.610139 0 Loop time of 2.39809 on 1 procs for 746 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6097445126 -20.6101385607 -20.6101385607 Force two-norm initial, final = 0.11842 7.69056e-12 Force max component initial, final = 0.114293 5.41092e-12 Final line search alpha, max atom move = 1 5.41092e-12 Iterations, force evaluations = 746 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0187 | 2.0187 | 2.0187 | 0.0 | 84.18 Neigh | 0.042322 | 0.042322 | 0.042322 | 0.0 | 1.76 Comm | 0.075387 | 0.075387 | 0.075387 | 0.0 | 3.14 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.04 Other | | 0.2606 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54243 ave 54243 max 54243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54243 Ave neighs/atom = 467.612 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 : 1548350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548350 -20.60534 -20.60534 20.606315 -5.8639295 0.8164642 66.866409 -20.60534 0 1548400 -20.605553 -20.605553 0.032789155 1.7232533 -2.7727756 1.1478898 -20.605553 0 1548500 -20.605561 -20.605561 -1.107905 -1.6797657 -1.1520706 -0.49187858 -20.605561 0 1548600 -20.605562 -20.605562 -0.39517893 -0.57349698 0.15543657 -0.76747639 -20.605562 0 1548700 -20.605563 -20.605563 -0.31340785 -0.12709009 -0.69879787 -0.11433558 -20.605563 0 1548800 -20.605563 -20.605563 0.011016493 0.015338522 0.0062629985 0.01144796 -20.605563 0 1548855 -20.605563 -20.605563 -0.00014747285 4.8301221e-05 -0.0012085213 0.00071780155 -20.605563 0 Loop time of 1.59957 on 1 procs for 505 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6053402988 -20.6055631072 -20.6055631072 Force two-norm initial, final = 0.0885536 2.97223e-06 Force max component initial, final = 0.0854894 1.54541e-06 Final line search alpha, max atom move = 1 1.54541e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.351 | 1.351 | 1.351 | 0.0 | 84.46 Neigh | 0.040353 | 0.040353 | 0.040353 | 0.0 | 2.52 Comm | 0.060934 | 0.060934 | 0.060934 | 0.0 | 3.81 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.04 Other | | 0.1465 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54214 ave 54214 max 54214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54214 Ave neighs/atom = 467.362 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548855 -20.602388 -20.602388 13.315964 -4.781102 0.52235312 44.20664 -20.602388 0 1548900 -20.602485 -20.602485 0.082667018 -0.065301839 -0.056158662 0.36946155 -20.602485 0 1549000 -20.602489 -20.602489 -0.25239311 -0.43765255 -0.17296513 -0.14656164 -20.602489 0 1549100 -20.602489 -20.602489 -0.096002386 0.014469108 -0.13424266 -0.16823361 -20.602489 0 1549200 -20.602489 -20.602489 0.0002529467 0.0076229391 0.00024175878 -0.0071058578 -20.602489 0 1549300 -20.602489 -20.602489 0.0020180889 0.0035642274 0.001797697 0.00069234235 -20.602489 0 1549400 -20.602489 -20.602489 0.0029745144 0.0040866141 0.0044355435 0.00040138557 -20.602489 0 1549455 -20.602489 -20.602489 0.0016851784 0.00075876571 0.0033614819 0.00093528763 -20.602489 0 Loop time of 1.90375 on 1 procs for 600 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6023879179 -20.6024892298 -20.6024892298 Force two-norm initial, final = 0.0587012 5.21207e-06 Force max component initial, final = 0.0565312 4.29921e-06 Final line search alpha, max atom move = 1 4.29921e-06 Iterations, force evaluations = 600 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6207 | 1.6207 | 1.6207 | 0.0 | 85.13 Neigh | 0.0098279 | 0.0098279 | 0.0098279 | 0.0 | 0.52 Comm | 0.05025 | 0.05025 | 0.05025 | 0.0 | 2.64 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.04 Other | | 0.2221 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54154 ave 54154 max 54154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54154 Ave neighs/atom = 466.845 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 : 1549455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549455 -20.600842 -20.600842 7.3855894 -1.4284024 0.098020229 23.48715 -20.600842 0 1549500 -20.600871 -20.600871 0.18154812 -0.4128348 0.43565758 0.52182158 -20.600871 0 1549600 -20.600872 -20.600872 -0.06191965 -0.032230971 -0.085170708 -0.068357269 -20.600872 0 1549700 -20.600872 -20.600872 -0.0029486353 -0.0040462526 -0.0043902261 -0.00040942718 -20.600872 0 1549800 -20.600872 -20.600872 -0.000252771 -0.00031888399 -0.000372471 -6.6958e-05 -20.600872 0 1549810 -20.600872 -20.600872 -3.4158747e-07 1.1804757e-05 -1.4342358e-05 1.5128383e-06 -20.600872 0 Loop time of 1.09578 on 1 procs for 355 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6008422783 -20.600872023 -20.600872023 Force two-norm initial, final = 0.0310847 2.39631e-07 Force max component initial, final = 0.0300396 5.11041e-08 Final line search alpha, max atom move = 0.5 2.5552e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9085 | 0.9085 | 0.9085 | 0.0 | 82.91 Neigh | 0.0050511 | 0.0050511 | 0.0050511 | 0.0 | 0.46 Comm | 0.039682 | 0.039682 | 0.039682 | 0.0 | 3.62 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.04 Other | | 0.142 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54147 ave 54147 max 54147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54147 Ave neighs/atom = 466.784 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 : 1549810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549810 -20.600685 -20.600685 1.0964021 0.25026914 0.12412647 2.9148106 -20.600685 0 1549900 -20.600687 -20.600687 0.0023123363 0.038768531 0.0098043611 -0.041635884 -20.600687 0 1550000 -20.600687 -20.600687 -0.048433284 -0.04506991 -0.08323347 -0.016996472 -20.600687 0 1550100 -20.600687 -20.600687 0.00068182898 -0.004878365 -0.0030958375 0.010019689 -20.600687 0 1550165 -20.600687 -20.600687 1.5216323e-05 0.00014302766 -0.00010632474 8.9460579e-06 -20.600687 0 Loop time of 1.15234 on 1 procs for 355 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.600684868 -20.6006868655 -20.6006868655 Force two-norm initial, final = 0.00426116 1.0544e-06 Force max component initial, final = 0.0037283 2.64182e-07 Final line search alpha, max atom move = 0.5 1.32091e-07 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91582 | 0.91582 | 0.91582 | 0.0 | 79.48 Neigh | 0.0026972 | 0.0026972 | 0.0026972 | 0.0 | 0.23 Comm | 0.044446 | 0.044446 | 0.044446 | 0.0 | 3.86 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.04 Other | | 0.1889 | | | 16.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54144 ave 54144 max 54144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54144 Ave neighs/atom = 466.759 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 : 1550165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550165 -20.601909 -20.601909 -5.1418503 1.6469912 0.071776891 -17.144319 -20.601909 0 1550200 -20.601924 -20.601924 1.522829 2.8143178 1.3250286 0.42914053 -20.601924 0 1550300 -20.601926 -20.601926 -0.14625229 0.27906979 -0.16079745 -0.5570292 -20.601926 0 1550400 -20.601927 -20.601927 0.19793567 0.19160669 0.27651704 0.12568326 -20.601927 0 1550500 -20.601927 -20.601927 -0.029345797 0.067375839 -0.045676036 -0.10973719 -20.601927 0 1550600 -20.601927 -20.601927 -0.0078661359 -0.0015774453 -0.0029754649 -0.019045498 -20.601927 0 1550700 -20.601927 -20.601927 0.0016009146 -0.0013623266 0.0029447925 0.0032202778 -20.601927 0 1550800 -20.601927 -20.601927 1.0985815e-05 -0.00028144727 0.00082470244 -0.00051029772 -20.601927 0 1550900 -20.601927 -20.601927 -0.00038396691 0.00075343619 -0.00098491267 -0.00092042426 -20.601927 0 1551000 -20.601927 -20.601927 0.00028321886 0.00025876614 5.9153786e-05 0.00053173666 -20.601927 0 1551100 -20.601927 -20.601927 -3.1533173e-07 -6.2415294e-07 6.3979856e-08 -3.8582209e-07 -20.601927 0 1551200 -20.601927 -20.601927 4.6969941e-09 -4.9929709e-09 -5.9447555e-09 2.5028709e-08 -20.601927 0 Loop time of 3.16562 on 1 procs for 1035 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.601909114 -20.6019266216 -20.6019266216 Force two-norm initial, final = 0.0227931 4.71237e-11 Force max component initial, final = 0.0219293 3.20142e-11 Final line search alpha, max atom move = 1 3.20142e-11 Iterations, force evaluations = 1035 2069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5939 | 2.5939 | 2.5939 | 0.0 | 81.94 Neigh | 0.002666 | 0.002666 | 0.002666 | 0.0 | 0.08 Comm | 0.15954 | 0.15954 | 0.15954 | 0.0 | 5.04 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0011997 | 0.0011997 | 0.0011997 | 0.0 | 0.04 Other | | 0.4081 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54153 ave 54153 max 54153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54153 Ave neighs/atom = 466.836 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 : 1551200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551200 -20.604531 -20.604531 -11.133167 3.5415869 -0.22264944 -36.718439 -20.604531 0 1551300 -20.604606 -20.604606 -0.56874658 -0.27021513 -0.53470129 -0.90132331 -20.604606 0 1551400 -20.604606 -20.604606 -0.040311604 -0.010788541 -0.014375708 -0.095770564 -20.604606 0 1551500 -20.604606 -20.604606 -0.0076085833 -0.011341345 -0.0088011676 -0.0026832371 -20.604606 0 1551600 -20.604606 -20.604606 -0.0054935493 -0.0044618843 -0.0053202291 -0.0066985345 -20.604606 0 1551700 -20.604606 -20.604606 -0.00013321762 -0.00064065531 -0.00050999446 0.00075099691 -20.604606 0 1551800 -20.604606 -20.604606 0.00088403132 -0.00085618829 0.0015128389 0.0019954434 -20.604606 0 1551858 -20.604606 -20.604606 6.2082342e-05 0.00028674166 -8.0803354e-06 -9.2414297e-05 -20.604606 0 Loop time of 2.12899 on 1 procs for 658 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6045307519 -20.6046058428 -20.6046058428 Force two-norm initial, final = 0.0486861 4.01904e-07 Force max component initial, final = 0.0469638 3.66698e-07 Final line search alpha, max atom move = 1 3.66698e-07 Iterations, force evaluations = 658 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7148 | 1.7148 | 1.7148 | 0.0 | 80.55 Neigh | 0.028369 | 0.028369 | 0.028369 | 0.0 | 1.33 Comm | 0.12519 | 0.12519 | 0.12519 | 0.0 | 5.88 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.04 Other | | 0.2597 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54162 ave 54162 max 54162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54162 Ave neighs/atom = 466.914 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 : 1551858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551858 -20.608591 -20.608591 -17.336535 4.6010743 -0.68928343 -55.921395 -20.608591 0 1551900 -20.608759 -20.608759 0.39590022 0.30029124 -0.35467135 1.2420808 -20.608759 0 1552000 -20.608766 -20.608766 0.016598638 -0.09601629 0.4762259 -0.33041369 -20.608766 0 1552100 -20.608766 -20.608766 0.11769982 -0.219981 0.2686279 0.30445255 -20.608766 0 1552200 -20.608766 -20.608766 0.021235845 0.14081113 -0.0059775923 -0.071126008 -20.608766 0 1552300 -20.608766 -20.608766 0.015430531 0.015097607 0.01247547 0.018718516 -20.608766 0 1552400 -20.608766 -20.608766 0.0013433528 0.0027321572 0.0031069912 -0.00180909 -20.608766 0 1552500 -20.608766 -20.608766 0.0032475803 -0.0090906891 -0.004227327 0.023060757 -20.608766 0 1552600 -20.608766 -20.608766 -0.00014883326 -0.00031492147 -0.00021307071 8.1492415e-05 -20.608766 0 1552700 -20.608766 -20.608766 -1.5080694e-05 -1.3004279e-05 -2.4127184e-06 -2.9825084e-05 -20.608766 0 1552711 -20.608766 -20.608766 4.1521164e-06 2.9436415e-06 7.974192e-06 1.5385157e-06 -20.608766 0 Loop time of 2.69921 on 1 procs for 853 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6085910241 -20.6087662623 -20.6087662623 Force two-norm initial, final = 0.0740421 1.57639e-08 Force max component initial, final = 0.0715156 1.0196e-08 Final line search alpha, max atom move = 1 1.0196e-08 Iterations, force evaluations = 853 1705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3525 | 2.3525 | 2.3525 | 0.0 | 87.16 Neigh | 0.012817 | 0.012817 | 0.012817 | 0.0 | 0.47 Comm | 0.048603 | 0.048603 | 0.048603 | 0.0 | 1.80 Output | 0.015166 | 0.015166 | 0.015166 | 0.0 | 0.56 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.04 Other | | 0.2691 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54200 ave 54200 max 54200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54200 Ave neighs/atom = 467.241 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 : 1552711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552711 -20.614151 -20.614151 -23.406334 5.8792298 -0.94054942 -75.157682 -20.614151 0 1552800 -20.61447 -20.61447 0.22980967 0.28124574 0.19187579 0.21630746 -20.61447 0 1552900 -20.614471 -20.614471 0.14759511 0.27008971 0.0046497749 0.16804583 -20.614471 0 1553000 -20.614471 -20.614471 0.071428965 0.013257925 0.001106229 0.19992274 -20.614471 0 1553100 -20.614471 -20.614471 0.031814418 0.1223881 -0.08193121 0.054986361 -20.614471 0 1553200 -20.614471 -20.614471 0.0020506097 -0.00023913641 0.0024715134 0.0039194521 -20.614471 0 1553259 -20.614471 -20.614471 0.0040209437 -0.00055446309 0.003703793 0.0089135012 -20.614471 0 Loop time of 1.79044 on 1 procs for 548 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.614151429 -20.6144711561 -20.6144711561 Force two-norm initial, final = 0.0994506 1.24619e-05 Force max component initial, final = 0.0960966 1.13968e-05 Final line search alpha, max atom move = 1 1.13968e-05 Iterations, force evaluations = 548 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5048 | 1.5048 | 1.5048 | 0.0 | 84.05 Neigh | 0.037884 | 0.037884 | 0.037884 | 0.0 | 2.12 Comm | 0.054619 | 0.054619 | 0.054619 | 0.0 | 3.05 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.016847 | 0.016847 | 0.016847 | 0.0 | 0.94 Other | | 0.1761 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54226 ave 54226 max 54226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54226 Ave neighs/atom = 467.466 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553259 -20.621288 -20.621288 -29.363838 6.5822676 -1.117213 -93.556567 -20.621288 0 1553300 -20.621768 -20.621768 -0.63977057 -1.4183314 -0.54170965 0.04072936 -20.621768 0 1553400 -20.621793 -20.621793 -0.77906805 -0.85037996 -0.14426121 -1.342563 -20.621793 0 1553500 -20.621794 -20.621794 1.1214417 1.3917991 -0.029513367 2.0020392 -20.621794 0 1553600 -20.621795 -20.621795 0.10287993 0.71976384 -0.17114018 -0.23998385 -20.621795 0 1553700 -20.621795 -20.621795 0.061017023 -0.0085124779 0.036096586 0.15546696 -20.621795 0 1553800 -20.621795 -20.621795 0.04856103 0.10452965 0.01403018 0.027123264 -20.621795 0 1553900 -20.621795 -20.621795 0.049873749 0.025033402 0.047783911 0.076803935 -20.621795 0 1554000 -20.621795 -20.621795 -0.014272462 -0.0086279516 -0.0091986104 -0.024990823 -20.621795 0 1554100 -20.621795 -20.621795 -0.00086352304 -0.0011350729 -0.0011082904 -0.00034720579 -20.621795 0 1554200 -20.621795 -20.621795 -0.00025763533 -0.00073429267 -0.00084622435 0.00080761104 -20.621795 0 1554300 -20.621795 -20.621795 5.8225617e-05 -7.468313e-05 -5.5003842e-05 0.00030436382 -20.621795 0 1554316 -20.621795 -20.621795 -2.0003013e-07 -9.2377024e-07 5.2669035e-07 -2.0301049e-07 -20.621795 0 Loop time of 3.00189 on 1 procs for 1057 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6212875335 -20.6217949628 -20.6217949628 Force two-norm initial, final = 0.123759 3.13267e-08 Force max component initial, final = 0.119589 8.38234e-09 Final line search alpha, max atom move = 0.5 4.19117e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5709 | 2.5709 | 2.5709 | 0.0 | 85.64 Neigh | 0.042362 | 0.042362 | 0.042362 | 0.0 | 1.41 Comm | 0.10651 | 0.10651 | 0.10651 | 0.0 | 3.55 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.01 Modify | 0.0012336 | 0.0012336 | 0.0012336 | 0.0 | 0.04 Other | | 0.2806 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54232 ave 54232 max 54232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54232 Ave neighs/atom = 467.517 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 : 1554316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554316 -20.630081 -20.630081 -35.476656 6.8455763 -1.2776024 -111.99794 -20.630081 0 1554400 -20.6308 -20.6308 -3.8704002 -10.46938 4.9126783 -6.0544988 -20.6308 0 1554500 -20.630818 -20.630818 -0.57956703 0.26304918 -0.50255575 -1.4991945 -20.630818 0 1554600 -20.630821 -20.630821 -0.2908809 0.054712909 -1.1001273 0.17277169 -20.630821 0 1554700 -20.630822 -20.630822 0.14401884 0.12444778 0.10968513 0.1979236 -20.630822 0 1554800 -20.630822 -20.630822 0.0015594538 0.0020927615 0.0020203422 0.00056525792 -20.630822 0 1554900 -20.630822 -20.630822 0.00034108742 0.0014593305 0.001140723 -0.0015767913 -20.630822 0 1555000 -20.630822 -20.630822 -5.2752965e-05 2.1170744e-05 4.3477848e-05 -0.00022290749 -20.630822 0 1555022 -20.630822 -20.630822 -4.3837489e-06 -4.1758101e-05 3.0373096e-05 -1.7662409e-06 -20.630822 0 Loop time of 2.31952 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6300812066 -20.6308217901 -20.6308217901 Force two-norm initial, final = 0.148071 4.92141e-07 Force max component initial, final = 0.143113 1.25331e-07 Final line search alpha, max atom move = 0.5 6.26655e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8897 | 1.8897 | 1.8897 | 0.0 | 81.47 Neigh | 0.0899 | 0.0899 | 0.0899 | 0.0 | 3.88 Comm | 0.071398 | 0.071398 | 0.071398 | 0.0 | 3.08 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.05 Other | | 0.2672 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54256 ave 54256 max 54256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54256 Ave neighs/atom = 467.724 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 : 1555022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555022 -20.640604 -20.640604 -41.46319 6.3662723 -1.1088827 -129.64696 -20.640604 0 1555100 -20.641592 -20.641592 2.9242441 5.5574474 1.2955029 1.9197819 -20.641592 0 1555200 -20.641616 -20.641616 0.38293103 0.3664211 0.92378442 -0.14141244 -20.641616 0 1555300 -20.641619 -20.641619 -0.035725355 -0.041593593 -0.0059392803 -0.059643191 -20.641619 0 1555400 -20.641619 -20.641619 -0.10108553 -0.16985605 -0.065790839 -0.067609682 -20.641619 0 1555500 -20.641619 -20.641619 -9.8853094e-05 0.0001769509 -0.00016275323 -0.00031075695 -20.641619 0 1555600 -20.641619 -20.641619 -7.4083535e-06 -1.0389154e-05 6.1992094e-06 -1.8035116e-05 -20.641619 0 1555700 -20.641619 -20.641619 -6.6569868e-07 4.4111093e-06 1.3633423e-06 -7.7715477e-06 -20.641619 0 1555800 -20.641619 -20.641619 -1.9194444e-06 1.6065517e-06 -3.191267e-06 -4.173618e-06 -20.641619 0 1555863 -20.641619 -20.641619 -1.2036489e-07 -1.7515971e-07 -1.4291398e-07 -4.3020965e-08 -20.641619 0 Loop time of 2.53612 on 1 procs for 841 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6406043836 -20.6416186865 -20.6416186865 Force two-norm initial, final = 0.171321 4.22247e-10 Force max component initial, final = 0.165597 2.2361e-10 Final line search alpha, max atom move = 1 2.2361e-10 Iterations, force evaluations = 841 1681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1439 | 2.1439 | 2.1439 | 0.0 | 84.54 Neigh | 0.063342 | 0.063342 | 0.063342 | 0.0 | 2.50 Comm | 0.098853 | 0.098853 | 0.098853 | 0.0 | 3.90 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.010992 | 0.010992 | 0.010992 | 0.0 | 0.43 Other | | 0.2188 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54248 ave 54248 max 54248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54248 Ave neighs/atom = 467.655 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 : 1555863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555863 -20.652904 -20.652904 -47.125767 4.8396414 -0.30733165 -145.90961 -20.652904 0 1555900 -20.654107 -20.654107 4.1745593 -4.3841925 2.5839612 14.323909 -20.654107 0 1556000 -20.654216 -20.654216 -0.31129692 -0.93111629 -0.66737461 0.66460013 -20.654216 0 1556100 -20.654217 -20.654217 -0.076875981 -0.34253949 -0.1880693 0.29998085 -20.654217 0 1556200 -20.654218 -20.654218 -0.14886856 -0.30736892 -0.057323608 -0.081913159 -20.654218 0 1556300 -20.654218 -20.654218 -0.0049687409 -0.007145915 -0.0028238897 -0.0049364179 -20.654218 0 1556400 -20.654218 -20.654218 -0.0022868426 -0.0083839096 -0.0044919619 0.0060153436 -20.654218 0 1556500 -20.654218 -20.654218 -0.00027675363 -0.0003477453 -0.00031375585 -0.00016875975 -20.654218 0 1556569 -20.654218 -20.654218 -5.3953956e-09 1.8685771e-07 5.2882795e-07 -7.3187185e-07 -20.654218 0 Loop time of 2.32488 on 1 procs for 706 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6529043497 -20.6542177126 -20.6542177126 Force two-norm initial, final = 0.192738 2.20927e-08 Force max component initial, final = 0.18628 5.98575e-09 Final line search alpha, max atom move = 0.5 2.99288e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9204 | 1.9204 | 1.9204 | 0.0 | 82.60 Neigh | 0.090005 | 0.090005 | 0.090005 | 0.0 | 3.87 Comm | 0.052344 | 0.052344 | 0.052344 | 0.0 | 2.25 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.04 Other | | 0.2611 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54296 ave 54296 max 54296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54296 Ave neighs/atom = 468.069 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 : 1556569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556569 -20.666912 -20.666912 -52.668104 1.9889764 0.39147615 -160.38476 -20.666912 0 1556600 -20.668408 -20.668408 3.6630345 4.8394488 4.5591318 1.5905229 -20.668408 0 1556700 -20.668527 -20.668527 1.2989976 -1.4780087 1.7475339 3.6274677 -20.668527 0 1556800 -20.668528 -20.668528 0.035479137 0.10442297 -0.012203028 0.014217469 -20.668528 0 1556900 -20.668528 -20.668528 0.002722891 -0.0033103751 0.0070882727 0.0043907756 -20.668528 0 1557000 -20.668528 -20.668528 0.00053760517 0.00099538491 0.00016149894 0.00045593165 -20.668528 0 1557074 -20.668528 -20.668528 0.00046307363 0.00070665501 0.00058701074 9.5555133e-05 -20.668528 0 Loop time of 1.74446 on 1 procs for 505 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6669123157 -20.6685281793 -20.6685281793 Force two-norm initial, final = 0.211786 1.29461e-06 Force max component initial, final = 0.204652 9.01085e-07 Final line search alpha, max atom move = 1 9.01085e-07 Iterations, force evaluations = 505 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4513 | 1.4513 | 1.4513 | 0.0 | 83.20 Neigh | 0.075398 | 0.075398 | 0.075398 | 0.0 | 4.32 Comm | 0.064077 | 0.064077 | 0.064077 | 0.0 | 3.67 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.03 Other | | 0.1529 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54338 ave 54338 max 54338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54338 Ave neighs/atom = 468.431 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557074 -20.68239 -20.68239 -56.656009 -2.0604748 1.7564323 -169.66398 -20.68239 0 1557100 -20.684056 -20.684056 -22.881239 -6.1647402 -36.007034 -26.471943 -20.684056 0 1557200 -20.684245 -20.684245 -0.18890646 -0.4593249 0.2248374 -0.33223189 -20.684245 0 1557300 -20.684246 -20.684246 -0.06774058 0.18895567 -0.22634628 -0.16583113 -20.684246 0 1557400 -20.684246 -20.684246 -0.047897758 -0.025008829 -0.11817717 -0.0005072727 -20.684246 0 1557500 -20.684246 -20.684246 0.01565733 0.0026760111 0.0043834266 0.039912552 -20.684246 0 1557506 -20.684246 -20.684246 0.0051639156 0.0071593657 0.0026443876 0.0056879936 -20.684246 0 Loop time of 1.47666 on 1 procs for 432 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6823902036 -20.6842461883 -20.6842461883 Force two-norm initial, final = 0.224175 1.49381e-05 Force max component initial, final = 0.216366 9.12351e-06 Final line search alpha, max atom move = 1 9.12351e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2159 | 1.2159 | 1.2159 | 0.0 | 82.34 Neigh | 0.12224 | 0.12224 | 0.12224 | 0.0 | 8.28 Comm | 0.038049 | 0.038049 | 0.038049 | 0.0 | 2.58 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.03 Other | | 0.09986 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54437 ave 54437 max 54437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54437 Ave neighs/atom = 469.284 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 : 1557506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557506 -20.698751 -20.698751 -58.4275 -7.9706067 4.5818483 -171.89374 -20.698751 0 1557600 -20.700693 -20.700693 -0.86209151 -0.28999437 0.4777755 -2.7740557 -20.700693 0 1557700 -20.7007 -20.7007 0.15991931 0.17928347 0.19341379 0.10706066 -20.7007 0 1557800 -20.7007 -20.7007 0.0018563604 0.032998291 -0.11273457 0.085305357 -20.7007 0 1557900 -20.7007 -20.7007 -0.061853202 -0.10338967 0.018319188 -0.10048913 -20.7007 0 1558000 -20.7007 -20.7007 0.0066638586 -0.0067469924 0.012404603 0.014333965 -20.7007 0 1558100 -20.7007 -20.7007 -0.0034458926 -0.0080446874 0.0085070568 -0.010800047 -20.7007 0 1558200 -20.7007 -20.7007 0.00031199884 -0.0021979161 -0.00023465975 0.0033685724 -20.7007 0 1558229 -20.7007 -20.7007 1.7704367e-05 1.1758579e-05 2.8436973e-05 1.2917549e-05 -20.7007 0 Loop time of 1.92394 on 1 procs for 723 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6987510395 -20.7006998813 -20.7006998813 Force two-norm initial, final = 0.227537 5.37037e-07 Force max component initial, final = 0.219077 1.31411e-07 Final line search alpha, max atom move = 0.5 6.57055e-08 Iterations, force evaluations = 723 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5361 | 1.5361 | 1.5361 | 0.0 | 79.84 Neigh | 0.079974 | 0.079974 | 0.079974 | 0.0 | 4.16 Comm | 0.076578 | 0.076578 | 0.076578 | 0.0 | 3.98 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.04 Other | | 0.2302 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54441 ave 54441 max 54441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54441 Ave neighs/atom = 469.319 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 : 1558229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558229 -20.714913 -20.714913 -56.760488 -15.434126 8.7756643 -163.623 -20.714913 0 1558300 -20.716646 -20.716646 2.0354146 5.3925249 -0.29001077 1.0037298 -20.716646 0 1558400 -20.716695 -20.716695 -0.77322728 -1.9300458 0.18549862 -0.57513463 -20.716695 0 1558500 -20.716697 -20.716697 0.95225317 0.58244985 1.7281531 0.54615653 -20.716697 0 1558600 -20.716698 -20.716698 -0.034920397 -0.00083872164 -0.037722938 -0.066199531 -20.716698 0 1558700 -20.716698 -20.716698 0.00029604059 -0.0075835321 0.02336722 -0.014895567 -20.716698 0 1558800 -20.716698 -20.716698 0.00064669431 0.00063675948 0.00028045612 0.0010228673 -20.716698 0 1558900 -20.716698 -20.716698 -1.3032459e-05 -2.8196402e-05 -2.2478159e-05 1.1577183e-05 -20.716698 0 1558969 -20.716698 -20.716698 -6.6529042e-09 9.5260608e-09 1.4183283e-08 -4.3668056e-08 -20.716698 0 Loop time of 2.4954 on 1 procs for 740 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7149129731 -20.7166977209 -20.7166977209 Force two-norm initial, final = 0.217582 5.51597e-10 Force max component initial, final = 0.208411 1.56466e-10 Final line search alpha, max atom move = 0.5 7.82332e-11 Iterations, force evaluations = 740 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8521 | 1.8521 | 1.8521 | 0.0 | 74.22 Neigh | 0.20283 | 0.20283 | 0.20283 | 0.0 | 8.13 Comm | 0.046742 | 0.046742 | 0.046742 | 0.0 | 1.87 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.04 Other | | 0.3927 | | | 15.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54478 ave 54478 max 54478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54478 Ave neighs/atom = 469.638 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 : 1558969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558969 -20.729188 -20.729188 -49.304166 -23.780376 14.937423 -139.06955 -20.729188 0 1559000 -20.730382 -20.730382 -9.1633783 -4.7339144 -31.416451 8.6602305 -20.730382 0 1559100 -20.730494 -20.730494 -0.24847474 -0.37435902 0.15757904 -0.52864424 -20.730494 0 1559200 -20.730497 -20.730497 0.11705301 0.19661029 0.10621818 0.048330551 -20.730497 0 1559300 -20.730497 -20.730497 0.043552701 -0.14916197 0.19761253 0.082207539 -20.730497 0 1559400 -20.730497 -20.730497 0.0076591561 0.00025578326 0.011739347 0.010982338 -20.730497 0 1559500 -20.730497 -20.730497 2.4946218e-05 -0.0001209859 0.00019763278 -1.8082235e-06 -20.730497 0 1559600 -20.730497 -20.730497 -3.3262788e-07 -3.4823334e-07 -1.5874097e-07 -4.9090935e-07 -20.730497 0 1559674 -20.730497 -20.730497 8.7465927e-10 9.3356797e-10 9.9500609e-10 6.9540373e-10 -20.730497 0 Loop time of 2.37838 on 1 procs for 705 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.729188187 -20.7304969412 -20.7304969412 Force two-norm initial, final = 0.187559 2.76708e-12 Force max component initial, final = 0.177039 1.266e-12 Final line search alpha, max atom move = 1 1.266e-12 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8637 | 1.8637 | 1.8637 | 0.0 | 78.36 Neigh | 0.095899 | 0.095899 | 0.095899 | 0.0 | 4.03 Comm | 0.16801 | 0.16801 | 0.16801 | 0.0 | 7.06 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.04 Other | | 0.2497 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54550 ave 54550 max 54550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54550 Ave neighs/atom = 470.259 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559674 -20.739538 -20.739538 -35.656086 -31.836338 23.363752 -98.495671 -20.739538 0 1559700 -20.740135 -20.740135 -1.7467064 -2.4049434 -2.1003639 -0.7348118 -20.740135 0 1559800 -20.740187 -20.740187 -0.15140936 -0.72859063 -0.38133721 0.65569978 -20.740187 0 1559900 -20.740192 -20.740192 0.0028929395 -0.0024812363 0.0088902378 0.0022698169 -20.740192 0 1560000 -20.740192 -20.740192 0.00030546332 0.0014407308 0.00073535999 -0.0012597008 -20.740192 0 1560100 -20.740192 -20.740192 -4.1189448e-05 0.00010948757 -0.00016419569 -6.8860221e-05 -20.740192 0 1560200 -20.740192 -20.740192 3.0268946e-06 2.6580203e-06 4.029482e-06 2.3931814e-06 -20.740192 0 1560300 -20.740192 -20.740192 -2.7379627e-08 1.1239579e-07 -1.7067646e-07 -2.385821e-08 -20.740192 0 1560389 -20.740192 -20.740192 2.1858397e-09 2.9367244e-09 1.6876383e-09 1.9331564e-09 -20.740192 0 Loop time of 2.27213 on 1 procs for 715 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7395383966 -20.7401917707 -20.7401917707 Force two-norm initial, final = 0.139838 6.27626e-12 Force max component initial, final = 0.12533 3.7359e-12 Final line search alpha, max atom move = 1 3.7359e-12 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.967 | 1.967 | 1.967 | 0.0 | 86.57 Neigh | 0.030188 | 0.030188 | 0.030188 | 0.0 | 1.33 Comm | 0.073512 | 0.073512 | 0.073512 | 0.0 | 3.24 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.04 Other | | 0.2005 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54546 ave 54546 max 54546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54546 Ave neighs/atom = 470.224 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 : 1560389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560389 -20.744338 -20.744338 -16.929239 -37.673887 31.499917 -44.613746 -20.744338 0 1560400 -20.744459 -20.744459 -11.416769 -11.379526 -25.351816 2.4810341 -20.744459 0 1560500 -20.744487 -20.744487 -0.25598317 -0.86221002 -0.26810012 0.36236062 -20.744487 0 1560600 -20.744488 -20.744488 -0.30736025 -0.1175208 -0.24495121 -0.55960873 -20.744488 0 1560700 -20.744489 -20.744489 -0.26223697 -0.22774468 -0.24513141 -0.31383482 -20.744489 0 1560800 -20.744489 -20.744489 -0.14179595 0.030160433 -0.22687362 -0.22867467 -20.744489 0 1560900 -20.744489 -20.744489 -0.099929027 0.045566447 -0.17911238 -0.16624115 -20.744489 0 1561000 -20.744489 -20.744489 -0.0224684 -0.013625453 -0.027634419 -0.026145329 -20.744489 0 1561100 -20.744489 -20.744489 0.035042446 0.040924382 0.034034936 0.03016802 -20.744489 0 1561200 -20.744489 -20.744489 0.027010922 0.010608688 0.021387772 0.049036307 -20.744489 0 1561300 -20.744489 -20.744489 0.00068202337 -0.00041783465 -0.00023828827 0.002702193 -20.744489 0 1561400 -20.744489 -20.744489 0.0003030892 -0.00041669768 -2.3064447e-05 0.0013490297 -20.744489 0 1561500 -20.744489 -20.744489 -0.00013208309 -0.00014444954 -0.00012812599 -0.00012367375 -20.744489 0 1561600 -20.744489 -20.744489 -2.794553e-05 -3.3116986e-05 -2.9515963e-05 -2.1203641e-05 -20.744489 0 1561700 -20.744489 -20.744489 -9.0536843e-07 -6.3830361e-07 -1.2170703e-06 -8.6073139e-07 -20.744489 0 1561788 -20.744489 -20.744489 -5.7461313e-09 -8.0465394e-08 -5.5879624e-08 1.1910662e-07 -20.744489 0 Loop time of 4.40858 on 1 procs for 1399 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7443382936 -20.744489175 -20.744489175 Force two-norm initial, final = 0.0861578 1.97827e-10 Force max component initial, final = 0.0567508 1.51515e-10 Final line search alpha, max atom move = 1 1.51515e-10 Iterations, force evaluations = 1399 2796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7378 | 3.7378 | 3.7378 | 0.0 | 84.78 Neigh | 0.031628 | 0.031628 | 0.031628 | 0.0 | 0.72 Comm | 0.13488 | 0.13488 | 0.13488 | 0.0 | 3.06 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.01 Modify | 0.0016322 | 0.0016322 | 0.0016322 | 0.0 | 0.04 Other | | 0.5023 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54516 ave 54516 max 54516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54516 Ave neighs/atom = 469.966 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 : 1561788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561788 -20.743434 -20.743434 3.5789947 -39.09505 38.07238 11.759654 -20.743434 0 1561800 -20.743463 -20.743463 -0.70259865 -0.64473383 -0.13306037 -1.3300017 -20.743463 0 1561900 -20.743467 -20.743467 -0.50550693 -0.47515123 -0.57871722 -0.46265234 -20.743467 0 1562000 -20.743467 -20.743467 -0.513429 -0.70023439 -0.33570995 -0.50434264 -20.743467 0 1562100 -20.743467 -20.743467 -0.074691899 -0.30263151 0.28317916 -0.20462335 -20.743467 0 1562200 -20.743467 -20.743467 0.0022316531 0.0040419122 0.00070969943 0.0019433475 -20.743467 0 1562300 -20.743467 -20.743467 0.00013914637 0.00022380302 0.0002361463 -4.2510222e-05 -20.743467 0 1562400 -20.743467 -20.743467 2.1094472e-05 4.400735e-05 -1.0338469e-05 2.9614535e-05 -20.743467 0 1562450 -20.743467 -20.743467 1.2918447e-06 -8.9467679e-07 1.7417655e-06 3.0284454e-06 -20.743467 0 Loop time of 2.01746 on 1 procs for 662 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7434342745 -20.743467324 -20.743467324 Force two-norm initial, final = 0.071351 7.57116e-09 Force max component initial, final = 0.0497238 3.85173e-09 Final line search alpha, max atom move = 1 3.85173e-09 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7039 | 1.7039 | 1.7039 | 0.0 | 84.46 Neigh | 0.0053916 | 0.0053916 | 0.0053916 | 0.0 | 0.27 Comm | 0.064462 | 0.064462 | 0.064462 | 0.0 | 3.20 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.04 Other | | 0.2428 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54404 ave 54404 max 54404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54404 Ave neighs/atom = 469 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 : 1562450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562450 -20.73825 -20.73825 20.406178 -36.145139 41.07047 56.293203 -20.73825 0 1562500 -20.738442 -20.738442 -0.12758029 -1.3851827 -0.31695384 1.3193957 -20.738442 0 1562600 -20.738451 -20.738451 0.36215473 0.064622153 0.30165002 0.72019202 -20.738451 0 1562700 -20.738451 -20.738451 0.46757959 0.20821892 0.28720492 0.90731493 -20.738451 0 1562800 -20.738451 -20.738451 0.23611433 0.28068203 0.19271461 0.23494637 -20.738451 0 1562900 -20.738452 -20.738452 -0.019866473 -0.035742117 -0.033090983 0.0092336815 -20.738452 0 1563000 -20.738452 -20.738452 -0.00069035383 -0.00037878189 -0.0029513346 0.001259055 -20.738452 0 1563056 -20.738452 -20.738452 0.00028189521 0.00011710501 0.00031493296 0.00041364765 -20.738452 0 Loop time of 1.96147 on 1 procs for 606 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7382503486 -20.7384517025 -20.7384517025 Force two-norm initial, final = 0.102068 8.71326e-07 Force max component initial, final = 0.0715996 5.26096e-07 Final line search alpha, max atom move = 1 5.26096e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6354 | 1.6354 | 1.6354 | 0.0 | 83.38 Neigh | 0.033118 | 0.033118 | 0.033118 | 0.0 | 1.69 Comm | 0.12673 | 0.12673 | 0.12673 | 0.0 | 6.46 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.04 Other | | 0.1653 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54349 ave 54349 max 54349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54349 Ave neighs/atom = 468.526 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 : 1563056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563056 -20.744426 -20.744426 -24.246912 -4.4303374 -2.935408 -65.374989 -20.744426 0 1563100 -20.744677 -20.744677 -0.88977572 -1.3699984 0.60996618 -1.909295 -20.744677 0 1563200 -20.744695 -20.744695 -0.27555233 -0.1664598 -0.58161077 -0.078586406 -20.744695 0 1563300 -20.744695 -20.744695 -0.031304944 -0.037052842 -0.025133764 -0.031728228 -20.744695 0 1563400 -20.744695 -20.744695 -0.0013361508 -0.001423763 -0.0015809802 -0.0010037093 -20.744695 0 1563500 -20.744695 -20.744695 2.537615e-05 0.00023920908 0.00096764562 -0.0011307262 -20.744695 0 1563600 -20.744695 -20.744695 -5.9850035e-06 -4.1463827e-06 -9.8914666e-06 -3.9171612e-06 -20.744695 0 1563700 -20.744695 -20.744695 9.1391635e-08 1.2849983e-07 1.3762431e-08 1.3191265e-07 -20.744695 0 1563800 -20.744695 -20.744695 -2.006824e-09 -2.9564399e-09 -2.6608908e-09 -4.031413e-10 -20.744695 0 1563822 -20.744695 -20.744695 2.1286387e-10 -2.4964587e-10 -1.7367758e-09 2.6250133e-09 -20.744695 0 Loop time of 2.44446 on 1 procs for 766 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7444261799 -20.74469546 -20.74469546 Force two-norm initial, final = 0.0867532 4.93409e-12 Force max component initial, final = 0.083164 3.33949e-12 Final line search alpha, max atom move = 1 3.33949e-12 Iterations, force evaluations = 766 1531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0392 | 2.0392 | 2.0392 | 0.0 | 83.42 Neigh | 0.036044 | 0.036044 | 0.036044 | 0.0 | 1.47 Comm | 0.10461 | 0.10461 | 0.10461 | 0.0 | 4.28 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.04 Other | | 0.2635 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54369 ave 54369 max 54369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54369 Ave neighs/atom = 468.698 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 : 1563822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563822 -20.737825 -20.737825 27.537042 -34.721458 43.345488 73.987095 -20.737825 0 1563900 -20.738141 -20.738141 0.70048607 1.0161911 2.131679 -1.0464118 -20.738141 0 1564000 -20.738146 -20.738146 0.014232965 0.039028515 0.049052469 -0.04538209 -20.738146 0 1564100 -20.738146 -20.738146 0.013118064 0.0025743634 -0.0062527366 0.043032566 -20.738146 0 1564200 -20.738146 -20.738146 -0.095952425 -0.11347637 -0.086388712 -0.08799219 -20.738146 0 1564300 -20.738146 -20.738146 -0.0090625237 -0.0034322891 -0.0062831685 -0.017472114 -20.738146 0 1564400 -20.738146 -20.738146 0.00059312055 0.0017788374 0.0020456893 -0.0020451651 -20.738146 0 1564495 -20.738146 -20.738146 -0.00071041861 -0.00083814817 -0.00070385467 -0.00058925301 -20.738146 0 Loop time of 1.78429 on 1 procs for 673 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7378249129 -20.738146041 -20.738146041 Force two-norm initial, final = 0.120761 1.64584e-06 Force max component initial, final = 0.0941009 1.06646e-06 Final line search alpha, max atom move = 1 1.06646e-06 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4086 | 1.4086 | 1.4086 | 0.0 | 78.94 Neigh | 0.085543 | 0.085543 | 0.085543 | 0.0 | 4.79 Comm | 0.063923 | 0.063923 | 0.063923 | 0.0 | 3.58 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.04 Other | | 0.2253 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54376 ave 54376 max 54376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54376 Ave neighs/atom = 468.759 Neighbor list builds = 31 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 : 1564495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564495 -20.730279 -20.730279 31.249515 -29.22051 38.509933 84.459121 -20.730279 0 1564500 -20.730516 -20.730516 -74.180632 -114.59573 -20.28648 -87.659691 -20.730516 0 1564600 -20.730684 -20.730684 0.169787 0.077201633 0.099954572 0.33220481 -20.730684 0 1564700 -20.730687 -20.730687 0.093124297 -0.15200475 0.23365967 0.19771796 -20.730687 0 1564800 -20.730687 -20.730687 -0.0023716266 0.0025937658 -0.01432073 0.004612084 -20.730687 0 1564900 -20.730687 -20.730687 -0.012326116 -0.018720405 -0.0044437268 -0.013814215 -20.730687 0 1565000 -20.730687 -20.730687 0.0047920082 0.0022763852 0.0059500661 0.0061495734 -20.730687 0 1565100 -20.730687 -20.730687 -0.0020879226 -0.00011912672 -0.0017316113 -0.0044130298 -20.730687 0 1565200 -20.730687 -20.730687 -2.3666512e-06 1.5894919e-06 -4.1506208e-06 -4.5388246e-06 -20.730687 0 1565201 -20.730687 -20.730687 -2.3666512e-06 1.5894919e-06 -4.1506208e-06 -4.5388246e-06 -20.730687 0 Loop time of 1.87381 on 1 procs for 706 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7302788519 -20.7306868231 -20.7306868231 Force two-norm initial, final = 0.127625 2.79199e-07 Force max component initial, final = 0.107442 6.10279e-08 Final line search alpha, max atom move = 0.5 3.05139e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5119 | 1.5119 | 1.5119 | 0.0 | 80.69 Neigh | 0.031535 | 0.031535 | 0.031535 | 0.0 | 1.68 Comm | 0.098519 | 0.098519 | 0.098519 | 0.0 | 5.26 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.05 Other | | 0.2308 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54324 ave 54324 max 54324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54324 Ave neighs/atom = 468.31 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 : 1565201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565201 -20.723155 -20.723155 30.239568 -23.633712 32.592767 81.759648 -20.723155 0 1565300 -20.723527 -20.723527 -0.35231721 2.0714848 -1.1474104 -1.9810261 -20.723527 0 1565400 -20.72353 -20.72353 -0.10051321 0.78477765 0.54122598 -1.6275432 -20.72353 0 1565500 -20.723531 -20.723531 -0.22306768 -0.4968595 -0.0063914912 -0.16595204 -20.723531 0 1565600 -20.723532 -20.723532 -0.058685174 0.22407434 -0.23846436 -0.1616655 -20.723532 0 1565700 -20.723532 -20.723532 -0.00044804905 -0.010424614 0.017316006 -0.0082355395 -20.723532 0 1565800 -20.723532 -20.723532 -0.00032364849 0.0018952092 -0.0018144987 -0.001051656 -20.723532 0 1565900 -20.723532 -20.723532 -0.00010726086 -0.00030085048 0.00023786896 -0.00025880105 -20.723532 0 1565907 -20.723532 -20.723532 1.4899587e-07 1.6686508e-07 2.7695079e-07 3.1717424e-09 -20.723532 0 Loop time of 2.14544 on 1 procs for 706 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7231553893 -20.7235315955 -20.7235315955 Force two-norm initial, final = 0.119732 7.1313e-08 Force max component initial, final = 0.104033 1.41701e-08 Final line search alpha, max atom move = 0.5 7.08504e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8169 | 1.8169 | 1.8169 | 0.0 | 84.69 Neigh | 0.048623 | 0.048623 | 0.048623 | 0.0 | 2.27 Comm | 0.084651 | 0.084651 | 0.084651 | 0.0 | 3.95 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.04 Other | | 0.1943 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54342 ave 54342 max 54342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54342 Ave neighs/atom = 468.466 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 : 1565907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565907 -20.717155 -20.717155 25.645669 -17.987253 25.500649 69.423612 -20.717155 0 1566000 -20.717427 -20.717427 -0.14860722 0.10888177 -0.71387722 0.15917378 -20.717427 0 1566100 -20.717428 -20.717428 0.040456198 0.066942964 0.10444857 -0.050022939 -20.717428 0 1566200 -20.717428 -20.717428 -0.015222022 -0.031326288 -0.01711264 0.0027728622 -20.717428 0 1566300 -20.717428 -20.717428 0.0038046582 0.0033656195 0.0017459333 0.0063024218 -20.717428 0 1566400 -20.717428 -20.717428 -0.00080360261 -0.00043093063 -0.00017350083 -0.0018063764 -20.717428 0 1566500 -20.717428 -20.717428 -1.033774e-05 -9.4034598e-05 -2.9296067e-05 9.2317446e-05 -20.717428 0 1566509 -20.717428 -20.717428 2.3285575e-06 4.7284141e-06 4.9712914e-06 -2.714033e-06 -20.717428 0 Loop time of 1.88823 on 1 procs for 602 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.717154579 -20.7174284082 -20.7174284082 Force two-norm initial, final = 0.100137 1.13254e-08 Force max component initial, final = 0.0883578 6.32815e-09 Final line search alpha, max atom move = 1 6.32815e-09 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5757 | 1.5757 | 1.5757 | 0.0 | 83.45 Neigh | 0.011113 | 0.011113 | 0.011113 | 0.0 | 0.59 Comm | 0.064471 | 0.064471 | 0.064471 | 0.0 | 3.41 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.012956 | 0.012956 | 0.012956 | 0.0 | 0.69 Other | | 0.2238 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54341 ave 54341 max 54341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54341 Ave neighs/atom = 468.457 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 : 1566509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566509 -20.712646 -20.712646 19.249484 -12.742301 18.110353 52.380401 -20.712646 0 1566600 -20.712798 -20.712798 -0.4441119 0.77872723 -0.26621409 -1.8448489 -20.712798 0 1566700 -20.712802 -20.712802 -0.40879173 0.061385792 -1.1938497 -0.093911296 -20.712802 0 1566800 -20.712803 -20.712803 0.50682196 0.13004157 0.54754163 0.84288268 -20.712803 0 1566900 -20.712804 -20.712804 -0.017144267 -0.026910837 -0.023897914 -0.00062404955 -20.712804 0 1567000 -20.712804 -20.712804 -0.00012896426 -0.00010071074 -3.4223788e-05 -0.00025195825 -20.712804 0 1567100 -20.712804 -20.712804 -5.8603575e-06 -2.2745985e-06 -5.6300766e-06 -9.6763975e-06 -20.712804 0 1567200 -20.712804 -20.712804 -1.017556e-07 -1.6244794e-07 -4.71774e-08 -9.5641465e-08 -20.712804 0 1567282 -20.712804 -20.712804 2.0520621e-08 1.2653499e-08 3.1575714e-08 1.7332648e-08 -20.712804 0 Loop time of 2.04669 on 1 procs for 773 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7126455285 -20.7128036107 -20.7128036107 Force two-norm initial, final = 0.0748827 4.8681e-11 Force max component initial, final = 0.0666801 4.02011e-11 Final line search alpha, max atom move = 1 4.02011e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7759 | 1.7759 | 1.7759 | 0.0 | 86.77 Neigh | 0.013222 | 0.013222 | 0.013222 | 0.0 | 0.65 Comm | 0.06935 | 0.06935 | 0.06935 | 0.0 | 3.39 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.05 Other | | 0.1871 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54343 ave 54343 max 54343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54343 Ave neighs/atom = 468.474 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 : 1567282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567282 -20.709822 -20.709822 12.376483 -7.8690569 11.62503 33.373474 -20.709822 0 1567300 -20.709878 -20.709878 -1.4161798 -3.2541523 -1.4616677 0.46728054 -20.709878 0 1567400 -20.709886 -20.709886 1.5130251 0.56441159 1.6411492 2.3335144 -20.709886 0 1567500 -20.709887 -20.709887 -0.027633947 -0.015567887 -0.1541297 0.08679575 -20.709887 0 1567600 -20.709887 -20.709887 -0.09832363 -0.1808807 -0.15803105 0.043940854 -20.709887 0 1567700 -20.709887 -20.709887 -0.048317773 -0.052611456 -0.021227864 -0.071113999 -20.709887 0 1567800 -20.709887 -20.709887 -0.0077028375 0.011031015 -0.017400262 -0.016739265 -20.709887 0 1567900 -20.709887 -20.709887 -0.0019944354 -0.0080714857 0.0044046407 -0.0023164613 -20.709887 0 1568000 -20.709887 -20.709887 0.0020785824 0.003180664 0.0044341034 -0.0013790201 -20.709887 0 1568100 -20.709887 -20.709887 1.9005874e-05 2.5490114e-05 1.9102438e-05 1.242507e-05 -20.709887 0 1568200 -20.709887 -20.709887 7.6306776e-06 3.5264977e-06 2.6831491e-06 1.6682386e-05 -20.709887 0 1568278 -20.709887 -20.709887 8.0318557e-07 9.9488846e-07 1.7269601e-06 -3.1229183e-07 -20.709887 0 Loop time of 3.09885 on 1 procs for 996 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7098221011 -20.7098871359 -20.7098871359 Force two-norm initial, final = 0.0476724 2.88461e-09 Force max component initial, final = 0.0424911 2.19896e-09 Final line search alpha, max atom move = 1 2.19896e-09 Iterations, force evaluations = 996 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6777 | 2.6777 | 2.6777 | 0.0 | 86.41 Neigh | 0.011155 | 0.011155 | 0.011155 | 0.0 | 0.36 Comm | 0.05584 | 0.05584 | 0.05584 | 0.0 | 1.80 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.001158 | 0.001158 | 0.001158 | 0.0 | 0.04 Other | | 0.3528 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54331 ave 54331 max 54331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54331 Ave neighs/atom = 468.371 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 : 1568278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568278 -20.708767 -20.708767 4.7599322 -2.8109528 4.4079307 12.682819 -20.708767 0 1568300 -20.708777 -20.708777 -0.73238902 -4.2727791 2.5739634 -0.49835131 -20.708777 0 1568400 -20.708778 -20.708778 -0.043674337 -0.052345037 -0.018313023 -0.060364952 -20.708778 0 1568500 -20.708778 -20.708778 0.084276642 0.066068245 0.072164527 0.11459716 -20.708778 0 1568600 -20.708778 -20.708778 0.0010434469 -0.004437129 -0.0073813701 0.01494884 -20.708778 0 1568700 -20.708778 -20.708778 -0.0094526214 -0.012920832 -0.01416136 -0.0012756721 -20.708778 0 1568800 -20.708778 -20.708778 0.0014300326 0.00047938584 0.0013960565 0.0024146555 -20.708778 0 1568872 -20.708778 -20.708778 -0.00033721289 -0.0010861217 -0.0021650522 0.0022395353 -20.708778 0 Loop time of 1.84034 on 1 procs for 594 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7087671325 -20.7087784725 -20.7087784725 Force two-norm initial, final = 0.0181824 4.26315e-06 Force max component initial, final = 0.0161494 2.85166e-06 Final line search alpha, max atom move = 1 2.85166e-06 Iterations, force evaluations = 594 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5617 | 1.5617 | 1.5617 | 0.0 | 84.86 Neigh | 0.0035958 | 0.0035958 | 0.0035958 | 0.0 | 0.20 Comm | 0.085307 | 0.085307 | 0.085307 | 0.0 | 4.64 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.04 Other | | 0.1888 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54296 ave 54296 max 54296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54296 Ave neighs/atom = 468.069 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 : 1568872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568872 -20.709505 -20.709505 -2.9797123 1.3573524 -2.4372858 -7.8592035 -20.709505 0 1568900 -20.70951 -20.70951 0.32678196 0.32674142 0.062199801 0.59140465 -20.70951 0 1569000 -20.70951 -20.70951 0.095084872 0.11504127 0.14106416 0.029149191 -20.70951 0 1569100 -20.70951 -20.70951 0.066060277 0.16671699 0.16450774 -0.13304389 -20.70951 0 1569200 -20.70951 -20.70951 -0.0043792571 0.018404538 -0.0035052337 -0.028037076 -20.70951 0 1569300 -20.70951 -20.70951 0.011819279 0.015555503 0.0097256771 0.010176658 -20.70951 0 1569400 -20.70951 -20.70951 -0.00013219561 -0.00022210183 0.00035084121 -0.0005253262 -20.70951 0 1569500 -20.70951 -20.70951 -3.5897902e-06 -3.386122e-05 -2.1021151e-05 4.4113001e-05 -20.70951 0 1569578 -20.70951 -20.70951 -3.9664873e-08 -2.6971731e-07 6.3472725e-08 8.7249966e-08 -20.70951 0 Loop time of 2.22882 on 1 procs for 706 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.709504808 -20.7095104101 -20.7095104101 Force two-norm initial, final = 0.011166 3.10616e-08 Force max component initial, final = 0.0100078 6.83516e-09 Final line search alpha, max atom move = 0.5 3.41758e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9173 | 1.9173 | 1.9173 | 0.0 | 86.02 Neigh | 0.001796 | 0.001796 | 0.001796 | 0.0 | 0.08 Comm | 0.068719 | 0.068719 | 0.068719 | 0.0 | 3.08 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.04 Other | | 0.2399 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54283 ave 54283 max 54283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54283 Ave neighs/atom = 467.957 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 : 1569578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569578 -20.712011 -20.712011 -10.04143 6.4773031 -9.1464128 -27.45518 -20.712011 0 1569600 -20.712052 -20.712052 0.64219732 2.3888963 -3.6851029 3.2227986 -20.712052 0 1569700 -20.712057 -20.712057 -0.12225387 -0.13058144 -0.093232399 -0.14294777 -20.712057 0 1569800 -20.712058 -20.712058 -0.013665618 -0.035960821 0.0037385241 -0.0087745581 -20.712058 0 1569900 -20.712058 -20.712058 0.014361341 0.0035065936 0.01374128 0.02583615 -20.712058 0 1570000 -20.712058 -20.712058 -0.002810332 0.012758475 -0.025742616 0.0045531457 -20.712058 0 1570052 -20.712058 -20.712058 -0.00038786059 -0.00039467514 -0.00036922862 -0.00039967802 -20.712058 0 Loop time of 1.43075 on 1 procs for 474 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7120106635 -20.7120575208 -20.7120575208 Force two-norm initial, final = 0.0390666 1.1073e-06 Force max component initial, final = 0.0349601 5.08936e-07 Final line search alpha, max atom move = 1 5.08936e-07 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1797 | 1.1797 | 1.1797 | 0.0 | 82.45 Neigh | 0.029588 | 0.029588 | 0.029588 | 0.0 | 2.07 Comm | 0.053945 | 0.053945 | 0.053945 | 0.0 | 3.77 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.04 Other | | 0.1668 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54275 ave 54275 max 54275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54275 Ave neighs/atom = 467.888 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 : 1570052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570052 -20.716221 -20.716221 -16.571947 11.552909 -15.6148 -45.653951 -20.716221 0 1570100 -20.716345 -20.716345 1.0249106 1.0732911 0.34492183 1.6565189 -20.716345 0 1570200 -20.716348 -20.716348 0.19449269 0.08677904 0.19801687 0.29868216 -20.716348 0 1570300 -20.716349 -20.716349 0.0092826311 -0.007299949 -0.069635395 0.10478324 -20.716349 0 1570400 -20.716349 -20.716349 0.0018846264 0.0020023658 -0.0045298388 0.0081813523 -20.716349 0 1570500 -20.716349 -20.716349 0.00045685743 0.00043678043 0.00069867259 0.00023511927 -20.716349 0 1570600 -20.716349 -20.716349 -0.00077536338 -0.00062592731 -0.0010115746 -0.00068858824 -20.716349 0 1570700 -20.716349 -20.716349 0.00040614591 0.00024671191 0.00049574839 0.00047597743 -20.716349 0 1570758 -20.716349 -20.716349 -1.0548768e-06 7.9998434e-06 -7.9580911e-06 -3.2063828e-06 -20.716349 0 Loop time of 2.27308 on 1 procs for 706 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7162208279 -20.7163488636 -20.7163488636 Force two-norm initial, final = 0.0652852 3.26966e-07 Force max component initial, final = 0.0581283 7.69659e-08 Final line search alpha, max atom move = 0.5 3.8483e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7942 | 1.7942 | 1.7942 | 0.0 | 78.93 Neigh | 0.016443 | 0.016443 | 0.016443 | 0.0 | 0.72 Comm | 0.11745 | 0.11745 | 0.11745 | 0.0 | 5.17 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.04 Other | | 0.3439 | | | 15.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54279 ave 54279 max 54279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54279 Ave neighs/atom = 467.922 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 : 1570758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570758 -20.721953 -20.721953 -22.27241 15.903534 -21.833338 -60.887428 -20.721953 0 1570800 -20.722173 -20.722173 0.8500365 -11.664264 5.6114007 8.6029729 -20.722173 0 1570900 -20.722186 -20.722186 -0.0041022634 -0.30135313 0.24813041 0.040915932 -20.722186 0 1571000 -20.722186 -20.722186 -0.002903416 0.01087808 -0.005339719 -0.014248609 -20.722186 0 1571100 -20.722186 -20.722186 -0.0007057554 -0.0086559736 0.0048468879 0.0016918195 -20.722186 0 1571200 -20.722186 -20.722186 0.0018903561 0.0018961862 0.0034249754 0.00034990666 -20.722186 0 1571300 -20.722186 -20.722186 -7.1400792e-05 -9.4990929e-05 0.00016499505 -0.0002842065 -20.722186 0 1571400 -20.722186 -20.722186 -1.8828692e-05 -1.5974118e-05 -1.4513136e-05 -2.5998822e-05 -20.722186 0 1571464 -20.722186 -20.722186 -1.2485885e-08 -1.0089561e-07 7.4489615e-08 -1.1051661e-08 -20.722186 0 Loop time of 2.24364 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7219531014 -20.722185657 -20.722185657 Force two-norm initial, final = 0.0876363 1.02934e-09 Force max component initial, final = 0.0775128 2.48015e-10 Final line search alpha, max atom move = 0.5 1.24007e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8058 | 1.8058 | 1.8058 | 0.0 | 80.48 Neigh | 0.070789 | 0.070789 | 0.070789 | 0.0 | 3.16 Comm | 0.096687 | 0.096687 | 0.096687 | 0.0 | 4.31 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.04 Other | | 0.2694 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54262 ave 54262 max 54262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54262 Ave neighs/atom = 467.776 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 : 1571464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571464 -20.728869 -20.728869 -27.003458 20.156607 -28.066196 -73.100784 -20.728869 0 1571500 -20.729176 -20.729176 2.1063757 -2.6651165 3.4275 5.5567436 -20.729176 0 1571600 -20.729201 -20.729201 -0.47303342 1.2417861 -0.35368274 -2.3072036 -20.729201 0 1571700 -20.729203 -20.729203 -0.14330268 0.153222 -0.57924029 -0.0038897369 -20.729203 0 1571800 -20.729203 -20.729203 0.016339544 -0.19256658 -0.16012001 0.40170523 -20.729203 0 1571900 -20.729203 -20.729203 0.23576938 0.27764848 0.22267611 0.20698354 -20.729203 0 1572000 -20.729203 -20.729203 -0.010283259 -0.021677975 0.002772344 -0.011944145 -20.729203 0 1572059 -20.729203 -20.729203 -0.011404563 -0.014337767 -0.0061597996 -0.013716123 -20.729203 0 Loop time of 1.99363 on 1 procs for 595 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7288686931 -20.7292033863 -20.7292033863 Force two-norm initial, final = 0.106233 2.77518e-05 Force max component initial, final = 0.093043 1.82429e-05 Final line search alpha, max atom move = 1 1.82429e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7277 | 1.7277 | 1.7277 | 0.0 | 86.66 Neigh | 0.062546 | 0.062546 | 0.062546 | 0.0 | 3.14 Comm | 0.036873 | 0.036873 | 0.036873 | 0.0 | 1.85 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.04 Other | | 0.1656 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54275 ave 54275 max 54275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54275 Ave neighs/atom = 467.888 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 : 1572059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572059 -20.736353 -20.736353 -28.557446 25.274057 -33.690695 -77.255699 -20.736353 0 1572100 -20.736718 -20.736718 -3.7908409 -8.5743507 4.3871848 -7.1853568 -20.736718 0 1572200 -20.736736 -20.736736 0.15296671 0.9818252 -0.040232844 -0.48269222 -20.736736 0 1572300 -20.736736 -20.736736 -0.083651661 -0.044787846 -0.07748907 -0.12867807 -20.736736 0 1572400 -20.736736 -20.736736 5.6021461e-05 -0.00038653541 0.00062020619 -6.5606398e-05 -20.736736 0 1572466 -20.736736 -20.736736 -0.0030959789 -0.0041268864 -0.0032368766 -0.0019241737 -20.736736 0 Loop time of 1.30499 on 1 procs for 407 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7363527516 -20.7367357976 -20.7367357976 Force two-norm initial, final = 0.115447 7.11891e-06 Force max component initial, final = 0.0983085 5.2494e-06 Final line search alpha, max atom move = 1 5.2494e-06 Iterations, force evaluations = 407 813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0771 | 1.0771 | 1.0771 | 0.0 | 82.54 Neigh | 0.03791 | 0.03791 | 0.03791 | 0.0 | 2.91 Comm | 0.051932 | 0.051932 | 0.051932 | 0.0 | 3.98 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.04 Other | | 0.1374 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54317 ave 54317 max 54317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54317 Ave neighs/atom = 468.25 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 : 1572466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572466 -20.743357 -20.743357 -26.004182 30.996496 -38.309843 -70.699197 -20.743357 0 1572500 -20.743666 -20.743666 -1.0556958 -0.7424092 -1.4113448 -1.0133335 -20.743666 0 1572600 -20.743688 -20.743688 -0.022653031 0.061062491 -0.45200823 0.32298665 -20.743688 0 1572700 -20.743688 -20.743688 -0.004175016 -0.0024143354 -0.011263157 0.0011524444 -20.743688 0 1572800 -20.743688 -20.743688 0.01262573 0.012810087 0.011235904 0.0138312 -20.743688 0 1572900 -20.743688 -20.743688 -0.0013346203 -0.0047283825 0.00052167761 0.00020284386 -20.743688 0 1573000 -20.743688 -20.743688 -0.0012614572 -0.0019675207 0.0013620282 -0.003178879 -20.743688 0 1573100 -20.743688 -20.743688 0.00063744343 0.00028284558 0.0013168043 0.00031268046 -20.743688 0 1573200 -20.743688 -20.743688 0.00094012702 -0.0001135683 0.0003054837 0.0026284657 -20.743688 0 1573300 -20.743688 -20.743688 -0.00023734249 9.995611e-05 -5.4787209e-05 -0.00075719637 -20.743688 0 1573400 -20.743688 -20.743688 2.4142377e-05 -1.9348809e-05 6.3454777e-06 8.5430462e-05 -20.743688 0 1573500 -20.743688 -20.743688 -8.0952672e-06 7.8341642e-06 -3.5539493e-06 -2.8566017e-05 -20.743688 0 1573571 -20.743688 -20.743688 -2.0683479e-07 1.385329e-06 -9.0498228e-07 -1.1008511e-06 -20.743688 0 Loop time of 3.56841 on 1 procs for 1105 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7433571814 -20.7436884904 -20.7436884904 Force two-norm initial, final = 0.112689 3.28527e-09 Force max component initial, final = 0.0899435 1.76166e-09 Final line search alpha, max atom move = 1 1.76166e-09 Iterations, force evaluations = 1105 2207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0039 | 3.0039 | 3.0039 | 0.0 | 84.18 Neigh | 0.032938 | 0.032938 | 0.032938 | 0.0 | 0.92 Comm | 0.1517 | 0.1517 | 0.1517 | 0.0 | 4.25 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.01 Modify | 0.0013995 | 0.0013995 | 0.0013995 | 0.0 | 0.04 Other | | 0.3781 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54349 ave 54349 max 54349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54349 Ave neighs/atom = 468.526 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 : 1573571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573571 -20.748308 -20.748308 -17.840897 36.489622 -41.074107 -48.938205 -20.748308 0 1573600 -20.748467 -20.748467 -1.5554262 1.5141273 -3.7073175 -2.4730884 -20.748467 0 1573700 -20.748479 -20.748479 -0.039502187 -0.076770769 -0.098931552 0.05719576 -20.748479 0 1573800 -20.748479 -20.748479 -0.036677199 -0.045271379 -0.033367344 -0.031392873 -20.748479 0 1573900 -20.748479 -20.748479 -0.0031695125 -0.0012236538 -0.0055277173 -0.0027571663 -20.748479 0 1574000 -20.748479 -20.748479 -0.001575767 -0.0018664009 -0.00046082725 -0.0024000729 -20.748479 0 1574100 -20.748479 -20.748479 -0.00035184313 -0.00081448023 0.00051891493 -0.00075996409 -20.748479 0 1574200 -20.748479 -20.748479 -0.00036427315 0.00041309653 -0.00046568444 -0.0010402315 -20.748479 0 1574277 -20.748479 -20.748479 -5.4289453e-07 -1.6100282e-05 -5.448386e-05 6.8955459e-05 -20.748479 0 Loop time of 2.134 on 1 procs for 706 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7483083423 -20.7484791486 -20.7484791486 Force two-norm initial, final = 0.0953929 4.30672e-07 Force max component initial, final = 0.0622456 8.77101e-08 Final line search alpha, max atom move = 0.5 4.38551e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7507 | 1.7507 | 1.7507 | 0.0 | 82.04 Neigh | 0.026467 | 0.026467 | 0.026467 | 0.0 | 1.24 Comm | 0.065402 | 0.065402 | 0.065402 | 0.0 | 3.06 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.04 Other | | 0.2904 | | | 13.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54377 ave 54377 max 54377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54377 Ave neighs/atom = 468.767 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 : 1574277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574277 -20.74925 -20.74925 -2.7269594 41.184248 -40.74693 -8.618196 -20.74925 0 1574300 -20.749278 -20.749278 -0.46597018 0.38893362 -1.6281259 -0.15871822 -20.749278 0 1574400 -20.74928 -20.74928 0.122875 0.61532318 0.22662686 -0.47332506 -20.74928 0 1574500 -20.74928 -20.74928 0.13863031 0.095739056 0.11542792 0.20472396 -20.74928 0 1574600 -20.749281 -20.749281 0.1139148 0.22775072 0.36607562 -0.25208195 -20.749281 0 1574700 -20.749281 -20.749281 -0.0014962145 0.024505216 -0.0029605962 -0.026033263 -20.749281 0 1574800 -20.749281 -20.749281 3.3953084e-05 4.0497844e-05 -0.00010893361 0.00017029502 -20.749281 0 1574900 -20.749281 -20.749281 -4.9920001e-07 -1.443595e-05 1.3271422e-05 -3.3307184e-07 -20.749281 0 1574996 -20.749281 -20.749281 -2.1845547e-09 -5.3289022e-08 5.5624192e-08 -8.8888338e-09 -20.749281 0 Loop time of 1.86403 on 1 procs for 719 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7492503241 -20.7492806017 -20.7492806017 Force two-norm initial, final = 0.0747459 1.60074e-10 Force max component initial, final = 0.0523757 7.07548e-11 Final line search alpha, max atom move = 1 7.07548e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6582 | 1.6582 | 1.6582 | 0.0 | 88.96 Neigh | 0.0036209 | 0.0036209 | 0.0036209 | 0.0 | 0.19 Comm | 0.046088 | 0.046088 | 0.046088 | 0.0 | 2.47 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.05 Other | | 0.1551 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54361 ave 54361 max 54361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54361 Ave neighs/atom = 468.629 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 : 1574996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574996 -20.74455 -20.74455 18.410706 42.974296 -36.809578 49.0674 -20.74455 0 1575000 -20.744612 -20.744612 -67.208077 -65.261047 -105.1434 -31.219783 -20.744612 0 1575100 -20.744721 -20.744721 -0.41615065 -1.3872127 0.75633239 -0.61757165 -20.744721 0 1575200 -20.744722 -20.744722 0.32388835 0.78069361 0.026739503 0.16423195 -20.744722 0 1575300 -20.744723 -20.744723 0.025581219 -0.35716415 0.23795608 0.19595172 -20.744723 0 1575400 -20.744723 -20.744723 -0.05400046 -0.066663211 -0.024542673 -0.070795498 -20.744723 0 1575500 -20.744723 -20.744723 -0.01606131 -0.035727281 0.034586758 -0.047043406 -20.744723 0 1575600 -20.744723 -20.744723 -0.0016523489 0.0029979849 -0.0094604721 0.0015054406 -20.744723 0 1575700 -20.744723 -20.744723 -0.00014467708 0.0046640233 -0.0070254726 0.0019274181 -20.744723 0 1575800 -20.744723 -20.744723 -0.0003896331 -0.00040067998 3.4224321e-05 -0.00080244363 -20.744723 0 1575810 -20.744723 -20.744723 -5.8034275e-05 -5.199345e-05 -2.8675002e-06 -0.00011924188 -20.744723 0 Loop time of 2.04432 on 1 procs for 814 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7445496439 -20.7447232684 -20.7447232684 Force two-norm initial, final = 0.097235 2.51873e-07 Force max component initial, final = 0.0623996 1.51635e-07 Final line search alpha, max atom move = 1 1.51635e-07 Iterations, force evaluations = 814 1627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7475 | 1.7475 | 1.7475 | 0.0 | 85.48 Neigh | 0.036276 | 0.036276 | 0.036276 | 0.0 | 1.77 Comm | 0.069295 | 0.069295 | 0.069295 | 0.0 | 3.39 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.04 Other | | 0.1901 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54540 ave 54540 max 54540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54540 Ave neighs/atom = 470.172 Neighbor list builds = 11 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 : 1575810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575810 -20.733931 -20.733931 41.574025 40.342605 -29.730989 114.11046 -20.733931 0 1575900 -20.734682 -20.734682 6.0065219 -0.05147884 1.3257601 16.745284 -20.734682 0 1576000 -20.734687 -20.734687 -0.53177865 -0.57312225 -0.95831796 -0.063895751 -20.734687 0 1576100 -20.734687 -20.734687 -0.11249507 -0.16487862 -0.17231099 -0.00029559539 -20.734687 0 1576200 -20.734687 -20.734687 0.15263897 0.32527863 0.4464915 -0.31385323 -20.734687 0 1576300 -20.734687 -20.734687 -0.0058970556 -0.0047894599 -0.0075437056 -0.0053580011 -20.734687 0 1576308 -20.734687 -20.734687 0.00030726416 0.00057127197 0.00054554503 -0.00019502451 -20.734687 0 Loop time of 1.24024 on 1 procs for 498 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7339314303 -20.734687487 -20.734687487 Force two-norm initial, final = 0.164253 1.93065e-06 Force max component initial, final = 0.145136 7.26762e-07 Final line search alpha, max atom move = 1 7.26762e-07 Iterations, force evaluations = 498 995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96094 | 0.96094 | 0.96094 | 0.0 | 77.48 Neigh | 0.090703 | 0.090703 | 0.090703 | 0.0 | 7.31 Comm | 0.042729 | 0.042729 | 0.042729 | 0.0 | 3.45 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.04 Other | | 0.1452 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54504 ave 54504 max 54504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54504 Ave neighs/atom = 469.862 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 : 1576308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576308 -20.718879 -20.718879 61.677805 33.748744 -21.055178 172.33985 -20.718879 0 1576400 -20.720424 -20.720424 -3.254816 -0.33472719 -0.23394576 -9.1957751 -20.720424 0 1576500 -20.720446 -20.720446 -1.0209087 -0.60715733 -0.22708764 -2.2284812 -20.720446 0 1576600 -20.720448 -20.720448 -0.090285503 -0.14098667 0.16626112 -0.29613096 -20.720448 0 1576700 -20.720448 -20.720448 -0.0051303063 -0.01409993 0.020717541 -0.02200853 -20.720448 0 1576800 -20.720448 -20.720448 -0.0007576253 -0.0074084853 0.001228639 0.0039069704 -20.720448 0 1576900 -20.720448 -20.720448 -0.00054989226 -0.00030262503 -0.0010961976 -0.00025085421 -20.720448 0 1577000 -20.720448 -20.720448 -7.1546334e-05 0.00018852807 -0.00011467485 -0.00028849223 -20.720448 0 1577014 -20.720448 -20.720448 1.6191149e-07 -2.0783569e-06 3.843789e-06 -1.2796976e-06 -20.720448 0 Loop time of 2.01786 on 1 procs for 706 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7188789238 -20.7204479878 -20.7204479878 Force two-norm initial, final = 0.233771 4.84779e-08 Force max component initial, final = 0.219265 1.24678e-08 Final line search alpha, max atom move = 0.5 6.23389e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6702 | 1.6702 | 1.6702 | 0.0 | 82.77 Neigh | 0.035957 | 0.035957 | 0.035957 | 0.0 | 1.78 Comm | 0.095416 | 0.095416 | 0.095416 | 0.0 | 4.73 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.04 Other | | 0.2154 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54488 ave 54488 max 54488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54488 Ave neighs/atom = 469.724 Neighbor list builds = 23 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 : 1577014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577014 -20.701755 -20.701755 72.645513 23.41094 -13.554056 208.07966 -20.701755 0 1577100 -20.703914 -20.703914 3.5969836 -1.7561566 3.1878826 9.3592248 -20.703914 0 1577200 -20.703942 -20.703942 -0.31604905 -0.59187777 0.35059715 -0.70686653 -20.703942 0 1577300 -20.703943 -20.703943 -0.64427045 -0.97066763 0.092633856 -1.0547776 -20.703943 0 1577400 -20.703944 -20.703944 -0.18077381 -0.09697636 -0.18027977 -0.26506529 -20.703944 0 1577500 -20.703944 -20.703944 -0.038432737 -0.0041589565 -0.034005072 -0.077134183 -20.703944 0 1577600 -20.703944 -20.703944 -0.0077130275 -0.005536688 0.0048115806 -0.022413975 -20.703944 0 1577700 -20.703944 -20.703944 3.2303475e-05 0.00013777305 -0.00069244394 0.00065158131 -20.703944 0 1577726 -20.703944 -20.703944 0.00010939397 0.00012471977 8.2994691e-05 0.00012046744 -20.703944 0 Loop time of 1.80646 on 1 procs for 712 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7017552649 -20.7039442997 -20.7039442997 Force two-norm initial, final = 0.27762 7.87673e-07 Force max component initial, final = 0.264859 1.75086e-07 Final line search alpha, max atom move = 0.5 8.75428e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5309 | 1.5309 | 1.5309 | 0.0 | 84.75 Neigh | 0.056587 | 0.056587 | 0.056587 | 0.0 | 3.13 Comm | 0.068288 | 0.068288 | 0.068288 | 0.0 | 3.78 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.04 Other | | 0.1498 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54469 ave 54469 max 54469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54469 Ave neighs/atom = 469.56 Neighbor list builds = 29 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 : 1577726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577726 -20.68453 -20.68453 76.288764 13.333689 -7.7111594 223.24376 -20.68453 0 1577800 -20.686931 -20.686931 2.1763972 7.056466 -6.3990188 5.8717443 -20.686931 0 1577900 -20.686951 -20.686951 -0.58854288 -0.63415599 -0.47947464 -0.65199802 -20.686951 0 1578000 -20.686951 -20.686951 0.0020524395 -0.032565653 -0.028933305 0.067656277 -20.686951 0 1578100 -20.686951 -20.686951 0.0040147024 0.01035813 0.021738727 -0.02005275 -20.686951 0 1578200 -20.686951 -20.686951 0.0034421205 0.0016092941 0.0049012593 0.0038158082 -20.686951 0 1578300 -20.686951 -20.686951 0.00087595629 0.0035496863 -0.0047980392 0.0038762217 -20.686951 0 1578400 -20.686951 -20.686951 -0.00015430997 -0.00011636489 -0.00019060454 -0.00015596048 -20.686951 0 1578500 -20.686951 -20.686951 8.8486965e-05 0.00019415591 2.1509561e-05 4.9795425e-05 -20.686951 0 1578533 -20.686951 -20.686951 -8.7490383e-07 -1.0463599e-06 -5.2892693e-07 -1.0494247e-06 -20.686951 0 Loop time of 2.50922 on 1 procs for 807 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6845301879 -20.6869514098 -20.6869514098 Force two-norm initial, final = 0.295972 2.62563e-09 Force max component initial, final = 0.284321 1.33642e-09 Final line search alpha, max atom move = 1 1.33642e-09 Iterations, force evaluations = 807 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0314 | 2.0314 | 2.0314 | 0.0 | 80.96 Neigh | 0.089541 | 0.089541 | 0.089541 | 0.0 | 3.57 Comm | 0.086165 | 0.086165 | 0.086165 | 0.0 | 3.43 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.04 Other | | 0.301 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54461 ave 54461 max 54461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54461 Ave neighs/atom = 469.491 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 : 1578533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578533 -20.668382 -20.668382 74.001216 5.163316 -3.8189164 220.65925 -20.668382 0 1578600 -20.670637 -20.670637 2.5427786 3.1691735 1.8710315 2.5881307 -20.670637 0 1578700 -20.670695 -20.670695 -0.13920513 -0.96508622 -0.60392041 1.1513912 -20.670695 0 1578800 -20.670695 -20.670695 -0.0094824852 0.096604992 -0.098929339 -0.026123109 -20.670695 0 1578900 -20.670695 -20.670695 -0.00045871469 0.0013216837 0.00095375865 -0.0036515864 -20.670695 0 1578913 -20.670695 -20.670695 0.00089636343 -0.0012495104 -0.00080558616 0.0047441869 -20.670695 0 Loop time of 0.928433 on 1 procs for 380 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6683819096 -20.6706953398 -20.6706953398 Force two-norm initial, final = 0.291824 6.3566e-06 Force max component initial, final = 0.281202 6.0455e-06 Final line search alpha, max atom move = 1 6.0455e-06 Iterations, force evaluations = 380 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72768 | 0.72768 | 0.72768 | 0.0 | 78.38 Neigh | 0.088056 | 0.088056 | 0.088056 | 0.0 | 9.48 Comm | 0.04376 | 0.04376 | 0.04376 | 0.0 | 4.71 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.04 Other | | 0.06842 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54431 ave 54431 max 54431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54431 Ave neighs/atom = 469.233 Neighbor list builds = 45 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 : 1578913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578913 -20.653865 -20.653865 67.596591 -1.6076119 -1.4974166 205.8948 -20.653865 0 1579000 -20.655857 -20.655857 3.1192488 5.3756315 -3.1321722 7.114287 -20.655857 0 1579100 -20.655865 -20.655865 0.045611408 0.20782319 1.1250013 -1.1959903 -20.655865 0 1579200 -20.655866 -20.655866 0.50125465 0.17696445 0.2059317 1.1208678 -20.655866 0 1579300 -20.655866 -20.655866 0.15797808 0.071909709 0.20264075 0.19938379 -20.655866 0 1579400 -20.655866 -20.655866 -0.0027505139 0.00020127584 -0.0046981066 -0.0037547109 -20.655866 0 1579500 -20.655866 -20.655866 2.6656982e-05 8.9293052e-05 -9.7516494e-05 8.8194389e-05 -20.655866 0 1579600 -20.655866 -20.655866 2.1730214e-07 2.9419387e-07 3.6717213e-07 -9.4595926e-09 -20.655866 0 1579619 -20.655866 -20.655866 1.289885e-09 -1.4038201e-07 1.0362679e-07 4.0624872e-08 -20.655866 0 Loop time of 1.52597 on 1 procs for 706 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6538649486 -20.6558659303 -20.6558659303 Force two-norm initial, final = 0.2721 2.11176e-09 Force max component initial, final = 0.262549 4.26326e-10 Final line search alpha, max atom move = 0.5 2.13163e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.273 | 1.273 | 1.273 | 0.0 | 83.42 Neigh | 0.043043 | 0.043043 | 0.043043 | 0.0 | 2.82 Comm | 0.060151 | 0.060151 | 0.060151 | 0.0 | 3.94 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.05 Other | | 0.1489 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54415 ave 54415 max 54415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54415 Ave neighs/atom = 469.095 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 : 1579619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579619 -20.641164 -20.641164 60.246165 -4.8061286 -0.29915471 185.84378 -20.641164 0 1579700 -20.64276 -20.64276 -0.1835362 -0.65427431 0.075570127 0.028095584 -20.64276 0 1579800 -20.642784 -20.642784 0.0098593062 0.05037929 0.052579873 -0.073381244 -20.642784 0 1579900 -20.642785 -20.642785 -0.040389701 -0.047774487 -0.047829548 -0.02556507 -20.642785 0 1580000 -20.642785 -20.642785 -0.0035915485 0.0015960397 -0.017817312 0.0054466269 -20.642785 0 1580100 -20.642785 -20.642785 -1.2255343e-05 -0.00015648174 0.00068578343 -0.00056606771 -20.642785 0 1580200 -20.642785 -20.642785 1.2647419e-05 1.504357e-05 -4.1019242e-05 6.3917927e-05 -20.642785 0 1580300 -20.642785 -20.642785 1.081063e-06 1.6267239e-06 1.6978802e-06 -8.1415085e-08 -20.642785 0 1580325 -20.642785 -20.642785 1.6568443e-09 -5.0011353e-10 4.0999861e-09 1.3706604e-09 -20.642785 0 Loop time of 2.22292 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.641163642 -20.6427846963 -20.6427846963 Force two-norm initial, final = 0.245517 3.45391e-10 Force max component initial, final = 0.237122 7.1676e-11 Final line search alpha, max atom move = 0.5 3.5838e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7714 | 1.7714 | 1.7714 | 0.0 | 79.69 Neigh | 0.041903 | 0.041903 | 0.041903 | 0.0 | 1.89 Comm | 0.097466 | 0.097466 | 0.097466 | 0.0 | 4.38 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.04 Other | | 0.311 | | | 13.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54343 ave 54343 max 54343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54343 Ave neighs/atom = 468.474 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 : 1580325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580325 -20.630296 -20.630296 51.962344 -7.0859175 0.2589924 162.71396 -20.630296 0 1580400 -20.631526 -20.631526 -0.56611003 -0.43922613 -0.61865119 -0.64045277 -20.631526 0 1580500 -20.63154 -20.63154 0.058599774 -0.093537144 -0.17434048 0.44367695 -20.63154 0 1580600 -20.63154 -20.63154 -0.0083274516 -0.0097498122 0.024345528 -0.039578071 -20.63154 0 1580694 -20.63154 -20.63154 0.0028206831 0.0023126068 0.0024031345 0.003746308 -20.63154 0 Loop time of 1.26573 on 1 procs for 369 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6302958959 -20.6315398082 -20.6315398082 Force two-norm initial, final = 0.214966 6.47541e-06 Force max component initial, final = 0.207724 4.78258e-06 Final line search alpha, max atom move = 1 4.78258e-06 Iterations, force evaluations = 369 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0564 | 1.0564 | 1.0564 | 0.0 | 83.46 Neigh | 0.089546 | 0.089546 | 0.089546 | 0.0 | 7.07 Comm | 0.023695 | 0.023695 | 0.023695 | 0.0 | 1.87 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.04 Other | | 0.09561 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54286 ave 54286 max 54286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54286 Ave neighs/atom = 467.983 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 : 1580694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580694 -20.621202 -20.621202 43.213654 -8.3629124 0.72758024 137.27629 -20.621202 0 1580700 -20.621792 -20.621792 -8.3814148 -6.4194656 -2.3945362 -16.330243 -20.621792 0 1580800 -20.62209 -20.62209 1.0727889 2.2140563 3.7857125 -2.7814021 -20.62209 0 1580900 -20.622101 -20.622101 -0.7500477 -0.60206273 -0.97074222 -0.67733815 -20.622101 0 1581000 -20.622101 -20.622101 -0.0067279686 -0.0082084315 -0.011370452 -0.00060502232 -20.622101 0 1581100 -20.622101 -20.622101 0.00045535541 -0.00019254318 0.0013302524 0.00022835704 -20.622101 0 1581200 -20.622101 -20.622101 2.7069798e-06 5.1496879e-06 -2.5583285e-07 3.2270842e-06 -20.622101 0 1581272 -20.622101 -20.622101 5.4088467e-07 -1.3205194e-08 9.3742748e-07 6.9843174e-07 -20.622101 0 Loop time of 1.86774 on 1 procs for 578 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6212020354 -20.6221011874 -20.6221011874 Force two-norm initial, final = 0.181521 1.78779e-09 Force max component initial, final = 0.175337 1.19779e-09 Final line search alpha, max atom move = 1 1.19779e-09 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5507 | 1.5507 | 1.5507 | 0.0 | 83.03 Neigh | 0.054978 | 0.054978 | 0.054978 | 0.0 | 2.94 Comm | 0.063564 | 0.063564 | 0.063564 | 0.0 | 3.40 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.024632 | 0.024632 | 0.024632 | 0.0 | 1.32 Other | | 0.1737 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54274 ave 54274 max 54274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54274 Ave neighs/atom = 467.879 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 : 1581272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581272 -20.613772 -20.613772 34.915386 -8.435806 0.51246841 112.66949 -20.613772 0 1581300 -20.614332 -20.614332 -10.513406 -8.7081742 -7.5347036 -15.297339 -20.614332 0 1581400 -20.614387 -20.614387 0.5933717 0.58535986 1.8535542 -0.65879896 -20.614387 0 1581500 -20.614387 -20.614387 0.0063647313 -0.011258425 0.015484264 0.014868354 -20.614387 0 1581600 -20.614387 -20.614387 -0.0049909088 -0.0001776294 -0.012828838 -0.0019662587 -20.614387 0 1581700 -20.614387 -20.614387 0.0091389222 0.019562395 0.0073703832 0.00048398874 -20.614387 0 1581800 -20.614387 -20.614387 0.0073190439 0.0016806977 0.016948256 0.0033281779 -20.614387 0 1581900 -20.614387 -20.614387 0.0070944805 0.0050272456 0.0073780218 0.0088781742 -20.614387 0 1581904 -20.614387 -20.614387 0.0049852208 -0.00048791889 0.0036609609 0.01178262 -20.614387 0 Loop time of 1.99363 on 1 procs for 632 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6137724688 -20.6143868992 -20.6143868992 Force two-norm initial, final = 0.149096 1.62948e-05 Force max component initial, final = 0.143969 1.50559e-05 Final line search alpha, max atom move = 1 1.50559e-05 Iterations, force evaluations = 632 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6811 | 1.6811 | 1.6811 | 0.0 | 84.32 Neigh | 0.08652 | 0.08652 | 0.08652 | 0.0 | 4.34 Comm | 0.052371 | 0.052371 | 0.052371 | 0.0 | 2.63 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.04 Other | | 0.1728 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54247 ave 54247 max 54247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54247 Ave neighs/atom = 467.647 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 : 1581904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581904 -20.607928 -20.607928 27.274804 -7.397624 0.53014686 88.69189 -20.607928 0 1582000 -20.608315 -20.608315 0.22318271 -0.93519745 0.56431309 1.0404325 -20.608315 0 1582100 -20.608316 -20.608316 -0.076912534 -0.049689688 -0.042603742 -0.13844417 -20.608316 0 1582200 -20.608316 -20.608316 -0.010814996 -0.017071762 -0.0077243755 -0.0076488505 -20.608316 0 1582300 -20.608316 -20.608316 -0.0011382956 -0.00085071911 -0.0024986303 -6.5537464e-05 -20.608316 0 1582378 -20.608316 -20.608316 -0.00087515804 -0.0026863403 -0.0020817854 0.0021426515 -20.608316 0 Loop time of 1.53903 on 1 procs for 474 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6079279718 -20.6083155621 -20.6083155621 Force two-norm initial, final = 0.117445 5.20068e-06 Force max component initial, final = 0.113371 3.43491e-06 Final line search alpha, max atom move = 1 3.43491e-06 Iterations, force evaluations = 474 947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2932 | 1.2932 | 1.2932 | 0.0 | 84.02 Neigh | 0.046413 | 0.046413 | 0.046413 | 0.0 | 3.02 Comm | 0.067981 | 0.067981 | 0.067981 | 0.0 | 4.42 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.04 Other | | 0.1308 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54211 ave 54211 max 54211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54211 Ave neighs/atom = 467.336 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 : 1582378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582378 -20.603582 -20.603582 20.240074 -5.6693509 0.34803621 66.041537 -20.603582 0 1582400 -20.603773 -20.603773 -7.1742149 -8.3628826 -4.0160463 -9.1437159 -20.603773 0 1582500 -20.603799 -20.603799 -1.5669253 -0.049077727 -1.492527 -3.1591712 -20.603799 0 1582600 -20.6038 -20.6038 -0.28901365 -0.092547078 -0.026255682 -0.7482382 -20.6038 0 1582700 -20.6038 -20.6038 0.14158567 0.071732938 -0.12229517 0.47531925 -20.6038 0 1582800 -20.6038 -20.6038 -0.0336693 -0.051052371 -0.03301352 -0.016942008 -20.6038 0 1582900 -20.6038 -20.6038 -0.0042739158 -0.0036258688 -0.0037512693 -0.0054446092 -20.6038 0 1583000 -20.6038 -20.6038 -0.00092522141 -0.00076927082 -0.00074460677 -0.0012617866 -20.6038 0 1583084 -20.6038 -20.6038 2.0652622e-08 3.2057004e-05 -3.485229e-05 2.8572439e-06 -20.6038 0 Loop time of 2.35106 on 1 procs for 706 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.603582293 -20.6038002087 -20.6038002087 Force two-norm initial, final = 0.0874525 9.79127e-08 Force max component initial, final = 0.0844423 4.45718e-08 Final line search alpha, max atom move = 0.5 2.22859e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9591 | 1.9591 | 1.9591 | 0.0 | 83.33 Neigh | 0.032784 | 0.032784 | 0.032784 | 0.0 | 1.39 Comm | 0.07891 | 0.07891 | 0.07891 | 0.0 | 3.36 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.04 Other | | 0.2791 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54178 ave 54178 max 54178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54178 Ave neighs/atom = 467.052 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583084 -20.600677 -20.600677 13.048318 -4.513384 0.2134719 43.444866 -20.600677 0 1583100 -20.600761 -20.600761 -1.0955781 -1.4821912 -0.88325449 -0.92128865 -20.600761 0 1583200 -20.600775 -20.600775 0.10009945 -0.0023388492 0.37983418 -0.077196988 -20.600775 0 1583300 -20.600776 -20.600776 -0.26374272 -0.10758194 -0.41255515 -0.27109107 -20.600776 0 1583400 -20.600776 -20.600776 -0.15299603 -0.12196322 -0.046361558 -0.29066332 -20.600776 0 1583500 -20.600776 -20.600776 0.079716048 0.10801422 0.14155613 -0.010422208 -20.600776 0 1583600 -20.600776 -20.600776 0.0046363261 0.0025783905 0.0082620523 0.0030685355 -20.600776 0 1583700 -20.600776 -20.600776 7.9098366e-05 -0.00040141137 7.0661583e-06 0.00063164031 -20.600776 0 1583800 -20.600776 -20.600776 1.8920388e-07 3.0139355e-07 1.2445824e-06 -9.7836426e-07 -20.600776 0 1583801 -20.600776 -20.600776 -5.6256167e-08 1.2483429e-06 -3.4421753e-06 2.0250639e-06 -20.600776 0 Loop time of 1.99985 on 1 procs for 717 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.600677426 -20.6007758181 -20.6007758181 Force two-norm initial, final = 0.0576742 6.18076e-09 Force max component initial, final = 0.0555618 4.40278e-09 Final line search alpha, max atom move = 1 4.40278e-09 Iterations, force evaluations = 717 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6751 | 1.6751 | 1.6751 | 0.0 | 83.76 Neigh | 0.016443 | 0.016443 | 0.016443 | 0.0 | 0.82 Comm | 0.074977 | 0.074977 | 0.074977 | 0.0 | 3.75 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.05 Other | | 0.2322 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54154 ave 54154 max 54154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54154 Ave neighs/atom = 466.845 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 : 1583801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583801 -20.599173 -20.599173 7.3395541 -1.319027 0.34516014 22.992529 -20.599173 0 1583900 -20.599201 -20.599201 -0.0012571084 -0.018092974 0.0040836058 0.010238043 -20.599201 0 1584000 -20.599201 -20.599201 0.031220573 0.027619793 0.026191877 0.039850049 -20.599201 0 1584100 -20.599201 -20.599201 0.0017566863 0.003010883 0.0019346686 0.00032450717 -20.599201 0 1584156 -20.599201 -20.599201 -2.5191787e-07 -6.5009707e-07 3.9145333e-07 -4.9710985e-07 -20.599201 0 Loop time of 1.10962 on 1 procs for 355 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.599172785 -20.5992013595 -20.5992013595 Force two-norm initial, final = 0.0304273 6.10863e-08 Force max component initial, final = 0.0294095 1.7536e-08 Final line search alpha, max atom move = 0.5 8.76802e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90411 | 0.90411 | 0.90411 | 0.0 | 81.48 Neigh | 0.015254 | 0.015254 | 0.015254 | 0.0 | 1.37 Comm | 0.052999 | 0.052999 | 0.052999 | 0.0 | 4.78 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.04 Other | | 0.1367 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54139 ave 54139 max 54139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54139 Ave neighs/atom = 466.716 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 : 1584156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584156 -20.599047 -20.599047 0.95089179 0.0025259691 0.29684813 2.5533013 -20.599047 0 1584200 -20.599049 -20.599049 -0.0085023549 0.12230323 -0.02446351 -0.12334678 -20.599049 0 1584300 -20.599049 -20.599049 0.14166369 0.25184677 -0.011130306 0.1842746 -20.599049 0 1584400 -20.599049 -20.599049 -0.0026172348 -0.004137296 0.0027725556 -0.006486964 -20.599049 0 1584500 -20.599049 -20.599049 0.0018162886 0.011884563 -0.0069183191 0.00048262182 -20.599049 0 1584600 -20.599049 -20.599049 -0.00073962961 -0.00098632173 -0.00059747755 -0.00063508956 -20.599049 0 1584700 -20.599049 -20.599049 8.5244476e-05 7.9076188e-05 0.00013049221 4.6165033e-05 -20.599049 0 1584800 -20.599049 -20.599049 -7.4951031e-06 -7.5728653e-06 -5.3014802e-06 -9.6109638e-06 -20.599049 0 1584809 -20.599049 -20.599049 8.5819349e-07 9.0286536e-07 4.4987149e-07 1.2218436e-06 -20.599049 0 Loop time of 2.1203 on 1 procs for 653 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.5990474579 -20.5990492954 -20.5990492954 Force two-norm initial, final = 0.0038234 2.30498e-09 Force max component initial, final = 0.00326616 1.56298e-09 Final line search alpha, max atom move = 1 1.56298e-09 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8348 | 1.8348 | 1.8348 | 0.0 | 86.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073443 | 0.073443 | 0.073443 | 0.0 | 3.46 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.04 Other | | 0.211 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54128 ave 54128 max 54128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54128 Ave neighs/atom = 466.621 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 : 1584809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584809 -20.600291 -20.600291 -5.2532346 1.5737094 0.051219426 -17.384633 -20.600291 0 1584900 -20.600309 -20.600309 0.43665109 0.6662567 0.40236187 0.24133469 -20.600309 0 1585000 -20.60031 -20.60031 0.089247485 0.12580225 -0.024868932 0.16680914 -20.60031 0 1585100 -20.60031 -20.60031 0.06808112 -0.079476616 0.12629389 0.15742609 -20.60031 0 1585200 -20.60031 -20.60031 0.0064790915 -0.010694488 0.018044314 0.012087448 -20.60031 0 1585300 -20.60031 -20.60031 -0.00094528389 -0.011255811 0.01238543 -0.0039654702 -20.60031 0 1585400 -20.60031 -20.60031 -0.00028431677 -0.0047518205 0.0031929087 0.00070596152 -20.60031 0 1585500 -20.60031 -20.60031 6.5525795e-05 -0.00030885783 0.00062356517 -0.00011812995 -20.60031 0 1585503 -20.60031 -20.60031 0.00014959 0.00022817307 0.00015093933 6.9657616e-05 -20.60031 0 Loop time of 2.28152 on 1 procs for 694 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6002912804 -20.6003095961 -20.6003095961 Force two-norm initial, final = 0.0231123 3.84187e-07 Force max component initial, final = 0.0222385 2.91861e-07 Final line search alpha, max atom move = 1 2.91861e-07 Iterations, force evaluations = 694 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9513 | 1.9513 | 1.9513 | 0.0 | 85.53 Neigh | 0.0045359 | 0.0045359 | 0.0045359 | 0.0 | 0.20 Comm | 0.086197 | 0.086197 | 0.086197 | 0.0 | 3.78 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.04 Other | | 0.2384 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54157 ave 54157 max 54157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54157 Ave neighs/atom = 466.871 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 : 1585503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585503 -20.602927 -20.602927 -11.355077 3.3034409 -0.449954 -36.918717 -20.602927 0 1585600 -20.603002 -20.603002 0.024056905 -0.19667288 0.54259878 -0.27375519 -20.603002 0 1585700 -20.603003 -20.603003 0.28934327 0.50653222 -0.59485959 0.95635719 -20.603003 0 1585800 -20.603003 -20.603003 -0.024159908 -0.11510586 0.18495017 -0.14232404 -20.603003 0 1585900 -20.603004 -20.603004 0.00091443523 0.13284389 -0.041721228 -0.088379354 -20.603004 0 1586000 -20.603004 -20.603004 0.00044622502 0.0017151489 0.0083943869 -0.0087708607 -20.603004 0 1586100 -20.603004 -20.603004 0.00023229941 -0.0014827299 0.0032598639 -0.0010802358 -20.603004 0 1586200 -20.603004 -20.603004 1.3131852e-05 0.00043302335 0.0002173883 -0.0006110161 -20.603004 0 1586224 -20.603004 -20.603004 0.00063916244 0.00084345648 0.00081567158 0.00025835925 -20.603004 0 Loop time of 2.39689 on 1 procs for 721 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6029271479 -20.6030036753 -20.6030036753 Force two-norm initial, final = 0.0489385 1.56162e-06 Force max component initial, final = 0.0472237 1.07873e-06 Final line search alpha, max atom move = 1 1.07873e-06 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9861 | 1.9861 | 1.9861 | 0.0 | 82.86 Neigh | 0.021857 | 0.021857 | 0.021857 | 0.0 | 0.91 Comm | 0.097862 | 0.097862 | 0.097862 | 0.0 | 4.08 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.04 Other | | 0.29 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54182 ave 54182 max 54182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54182 Ave neighs/atom = 467.086 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586224 -20.606999 -20.606999 -17.47955 4.5465918 -0.64207854 -56.343165 -20.606999 0 1586300 -20.607173 -20.607173 0.12016124 0.66198904 -0.67442634 0.37292102 -20.607173 0 1586400 -20.607176 -20.607176 -0.015122625 -0.27591911 0.38794611 -0.15739488 -20.607176 0 1586500 -20.607176 -20.607176 0.11189752 0.28436597 -0.014701292 0.066027883 -20.607176 0 1586600 -20.607176 -20.607176 -0.0010978759 -0.0038125312 0.0035805289 -0.0030616255 -20.607176 0 1586700 -20.607176 -20.607176 0.001981333 0.0014085489 -0.0052425661 0.0097780163 -20.607176 0 1586800 -20.607176 -20.607176 0.0047062939 0.017659436 0.0035404866 -0.0070810413 -20.607176 0 1586900 -20.607176 -20.607176 0.00037886229 -0.003104511 0.0018899588 0.0023511391 -20.607176 0 1586913 -20.607176 -20.607176 -0.00063595356 0.00085442439 0.0011435719 -0.0039058569 -20.607176 0 Loop time of 2.02126 on 1 procs for 689 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6069987875 -20.6071762231 -20.6071762231 Force two-norm initial, final = 0.0745818 5.74491e-06 Force max component initial, final = 0.0720605 4.99539e-06 Final line search alpha, max atom move = 1 4.99539e-06 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5741 | 1.5741 | 1.5741 | 0.0 | 77.88 Neigh | 0.024924 | 0.024924 | 0.024924 | 0.0 | 1.23 Comm | 0.084383 | 0.084383 | 0.084383 | 0.0 | 4.17 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.05 Other | | 0.3366 | | | 16.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54196 ave 54196 max 54196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54196 Ave neighs/atom = 467.207 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 : 1586913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586913 -20.612564 -20.612564 -23.406173 5.8290037 -0.63567722 -75.411847 -20.612564 0 1587000 -20.612884 -20.612884 0.54776539 0.46958998 0.60503599 0.56867021 -20.612884 0 1587100 -20.612886 -20.612886 0.0063956532 0.070471293 -0.025056476 -0.026227858 -20.612886 0 1587200 -20.612886 -20.612886 0.018218933 0.043763051 0.014854768 -0.0039610205 -20.612886 0 1587300 -20.612886 -20.612886 -0.0034365568 -0.0035526625 -0.0059232931 -0.00083371493 -20.612886 0 1587400 -20.612886 -20.612886 0.0058794993 0.0052853204 0.0068954884 0.0054576891 -20.612886 0 1587500 -20.612886 -20.612886 -0.0031346969 -0.004776305 -0.0014708132 -0.0031569724 -20.612886 0 1587600 -20.612886 -20.612886 0.00053885695 0.00027809611 0.0009773938 0.00036108094 -20.612886 0 1587619 -20.612886 -20.612886 -1.3362352e-06 1.8326885e-05 1.2306965e-05 -3.4642556e-05 -20.612886 0 Loop time of 2.34916 on 1 procs for 706 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6125638167 -20.6128858332 -20.6128858332 Force two-norm initial, final = 0.0997777 4.1078e-07 Force max component initial, final = 0.0964288 8.44423e-08 Final line search alpha, max atom move = 0.5 4.22212e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9901 | 1.9901 | 1.9901 | 0.0 | 84.72 Neigh | 0.044701 | 0.044701 | 0.044701 | 0.0 | 1.90 Comm | 0.069625 | 0.069625 | 0.069625 | 0.0 | 2.96 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.04 Other | | 0.2436 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54213 ave 54213 max 54213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54213 Ave neighs/atom = 467.353 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 : 1587619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587619 -20.619704 -20.619704 -29.37207 6.7016181 -0.90924647 -93.908582 -20.619704 0 1587700 -20.620212 -20.620212 0.7331171 0.79201876 -2.8325956 4.2399281 -20.620212 0 1587800 -20.620215 -20.620215 0.20875467 0.40459891 -0.10474094 0.32640605 -20.620215 0 1587900 -20.620215 -20.620215 -0.047007198 0.098437308 -0.14109139 -0.098367513 -20.620215 0 1588000 -20.620215 -20.620215 0.0045083066 0.11637337 -0.064606713 -0.038241736 -20.620215 0 1588100 -20.620215 -20.620215 1.278622e-05 0.0002603556 -1.9733944e-05 -0.00020226299 -20.620215 0 1588200 -20.620215 -20.620215 8.4598611e-08 8.8673722e-07 2.6198206e-07 -8.9492345e-07 -20.620215 0 1588300 -20.620215 -20.620215 -5.7294081e-09 -5.6257073e-09 -3.6548901e-09 -7.9076269e-09 -20.620215 0 1588400 -20.620215 -20.620215 1.1000952e-09 7.7616493e-09 6.9172914e-10 -5.1530928e-09 -20.620215 0 1588454 -20.620215 -20.620215 -5.5469326e-11 -9.9981977e-10 2.1038472e-09 -1.2704354e-09 -20.620215 0 Loop time of 2.47333 on 1 procs for 835 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6197041838 -20.6202150622 -20.6202150622 Force two-norm initial, final = 0.124225 3.4088e-12 Force max component initial, final = 0.120048 2.68862e-12 Final line search alpha, max atom move = 1 2.68862e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.085 | 2.085 | 2.085 | 0.0 | 84.30 Neigh | 0.051684 | 0.051684 | 0.051684 | 0.0 | 2.09 Comm | 0.094667 | 0.094667 | 0.094667 | 0.0 | 3.83 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.01 Modify | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.05 Other | | 0.2405 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54240 ave 54240 max 54240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54240 Ave neighs/atom = 467.586 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 : 1588454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588454 -20.628504 -20.628504 -35.567297 6.5533086 -0.82129124 -112.43391 -20.628504 0 1588500 -20.62922 -20.62922 2.5788062 6.5131315 -3.4376598 4.6609469 -20.62922 0 1588600 -20.62925 -20.62925 -1.0191196 -1.5906709 -1.948492 0.48180402 -20.62925 0 1588700 -20.62925 -20.62925 0.25841935 -0.23062949 0.14939945 0.85648808 -20.62925 0 1588800 -20.62925 -20.62925 0.0035944135 -0.23738971 0.09528084 0.15289211 -20.62925 0 1588900 -20.629251 -20.629251 -0.067315018 -0.13104889 0.020582786 -0.091478951 -20.629251 0 1589000 -20.629251 -20.629251 -0.020256805 -0.010806019 -0.034202238 -0.015762158 -20.629251 0 1589100 -20.629251 -20.629251 -0.0023438578 -0.0073286594 0.0016642342 -0.0013671482 -20.629251 0 1589200 -20.629251 -20.629251 -0.00088600204 -0.00022374883 -0.0011434099 -0.0012908474 -20.629251 0 1589300 -20.629251 -20.629251 -0.00039211693 -0.00086112982 0.00064697816 -0.00096219913 -20.629251 0 1589380 -20.629251 -20.629251 -0.00032804649 -0.00042605892 -0.0007433088 0.00018522827 -20.629251 0 Loop time of 3.12051 on 1 procs for 926 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6285042338 -20.6292505223 -20.6292505223 Force two-norm initial, final = 0.148613 1.15998e-06 Force max component initial, final = 0.14368 9.4953e-07 Final line search alpha, max atom move = 1 9.4953e-07 Iterations, force evaluations = 926 1851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6199 | 2.6199 | 2.6199 | 0.0 | 83.96 Neigh | 0.060584 | 0.060584 | 0.060584 | 0.0 | 1.94 Comm | 0.069583 | 0.069583 | 0.069583 | 0.0 | 2.23 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 0.04 Other | | 0.369 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53539 ave 53539 max 53539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53539 Ave neighs/atom = 461.543 Neighbor list builds = 25 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 : 1589380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589380 -20.639049 -20.639049 -41.15754 6.3026164 0.093904632 -129.86914 -20.639049 0 1589400 -20.639909 -20.639909 11.347133 19.271869 3.5560771 11.213455 -20.639909 0 1589500 -20.640069 -20.640069 1.3698488 1.8644394 1.0366248 1.2084823 -20.640069 0 1589600 -20.64007 -20.64007 -0.027765907 -0.28373658 -0.39151204 0.5919509 -20.64007 0 1589700 -20.64007 -20.64007 0.020632197 0.019749301 0.014587568 0.027559723 -20.64007 0 1589800 -20.64007 -20.64007 -3.6198832e-05 -0.00011626215 6.2436729e-05 -5.4771071e-05 -20.64007 0 1589900 -20.64007 -20.64007 6.2349637e-06 2.8812732e-05 -6.9559762e-06 -3.1518646e-06 -20.64007 0 1589955 -20.64007 -20.64007 -5.3639512e-07 7.2843019e-08 -1.13551e-06 -5.4651842e-07 -20.64007 0 Loop time of 1.59448 on 1 procs for 575 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6390488272 -20.6400701233 -20.6400701233 Force two-norm initial, final = 0.171624 1.64665e-09 Force max component initial, final = 0.165892 1.44986e-09 Final line search alpha, max atom move = 1 1.44986e-09 Iterations, force evaluations = 575 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3034 | 1.3034 | 1.3034 | 0.0 | 81.75 Neigh | 0.06392 | 0.06392 | 0.06392 | 0.0 | 4.01 Comm | 0.053314 | 0.053314 | 0.053314 | 0.0 | 3.34 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.013438 | 0.013438 | 0.013438 | 0.0 | 0.84 Other | | 0.1602 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54252 ave 54252 max 54252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54252 Ave neighs/atom = 467.69 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 : 1589955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589955 -20.651392 -20.651392 -47.380655 4.4527022 0.30576303 -146.90043 -20.651392 0 1590000 -20.652652 -20.652652 0.4344195 5.7421747 -0.11290403 -4.3260122 -20.652652 0 1590100 -20.652722 -20.652722 0.15408091 0.83890447 0.033681153 -0.41034289 -20.652722 0 1590200 -20.652723 -20.652723 -0.54063439 -0.36202691 -0.33382787 -0.92604837 -20.652723 0 1590300 -20.652723 -20.652723 -0.012165894 -0.35246022 0.0069014869 0.30906105 -20.652723 0 1590400 -20.652723 -20.652723 -0.031702275 -0.022026141 -0.024366787 -0.048713897 -20.652723 0 1590500 -20.652723 -20.652723 -0.023330258 -0.02349979 -0.025506081 -0.020984903 -20.652723 0 1590600 -20.652723 -20.652723 0.0001106339 -0.0033457175 -0.005064052 0.0087416712 -20.652723 0 1590700 -20.652723 -20.652723 0.00024836148 0.00097915047 -0.00049735085 0.00026328483 -20.652723 0 1590800 -20.652723 -20.652723 0.00017318646 0.00057379883 -0.00021374163 0.00015950217 -20.652723 0 1590900 -20.652723 -20.652723 3.7498965e-06 4.2546446e-06 2.005919e-06 4.9891258e-06 -20.652723 0 1591000 -20.652723 -20.652723 -5.4421259e-08 -5.7355457e-07 -1.8381339e-07 5.9410418e-07 -20.652723 0 1591023 -20.652723 -20.652723 1.1114053e-10 -4.4679403e-09 5.0821854e-09 -2.8082355e-10 -20.652723 0 Loop time of 2.31501 on 1 procs for 1068 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6513916953 -20.6527228918 -20.6527228918 Force two-norm initial, final = 0.194016 6.12932e-11 Force max component initial, final = 0.187558 1.72387e-11 Final line search alpha, max atom move = 0.5 8.61933e-12 Iterations, force evaluations = 1068 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8778 | 1.8778 | 1.8778 | 0.0 | 81.11 Neigh | 0.11682 | 0.11682 | 0.11682 | 0.0 | 5.05 Comm | 0.063514 | 0.063514 | 0.063514 | 0.0 | 2.74 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.05 Other | | 0.2555 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54280 ave 54280 max 54280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54280 Ave neighs/atom = 467.931 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 : 1591023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591023 -20.6655 -20.6655 -53.12803 1.3874988 0.96492737 -161.73652 -20.6655 0 1591100 -20.667125 -20.667125 3.9462566 14.661963 2.0906462 -4.9138391 -20.667125 0 1591200 -20.667146 -20.667146 -0.29898948 -0.39284582 0.0052753742 -0.50939799 -20.667146 0 1591300 -20.667147 -20.667147 -0.041887402 -0.043098773 -0.18970824 0.10714481 -20.667147 0 1591400 -20.667147 -20.667147 -0.4284871 -0.44926839 -0.31741251 -0.5187804 -20.667147 0 1591500 -20.667147 -20.667147 4.6844935e-05 -0.0027831886 0.0014373123 0.0014864111 -20.667147 0 1591526 -20.667147 -20.667147 -1.022052e-06 7.6405131e-05 -6.0702676e-05 -1.8768611e-05 -20.667147 0 Loop time of 1.4428 on 1 procs for 503 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6655001993 -20.6671468841 -20.6671468841 Force two-norm initial, final = 0.213574 4.69976e-07 Force max component initial, final = 0.206389 1.0931e-07 Final line search alpha, max atom move = 0.5 5.46552e-08 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1552 | 1.1552 | 1.1552 | 0.0 | 80.07 Neigh | 0.099809 | 0.099809 | 0.099809 | 0.0 | 6.92 Comm | 0.050109 | 0.050109 | 0.050109 | 0.0 | 3.47 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.04 Other | | 0.137 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54334 ave 54334 max 54334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54334 Ave neighs/atom = 468.397 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591526 -20.681172 -20.681172 -57.57928 -2.7562092 2.0998885 -172.08152 -20.681172 0 1591600 -20.683034 -20.683034 -1.9329729 5.1700818 -5.2210385 -5.7479621 -20.683034 0 1591700 -20.683086 -20.683086 -1.1893938 -1.7733369 -0.35671793 -1.4381265 -20.683086 0 1591800 -20.683087 -20.683087 0.074444837 -0.03763501 0.028564285 0.23240524 -20.683087 0 1591900 -20.683087 -20.683087 -0.17918744 -0.11850864 -0.28564204 -0.13341164 -20.683087 0 1592000 -20.683087 -20.683087 -0.00073298186 -0.012571675 0.0025528662 0.0078198633 -20.683087 0 1592066 -20.683087 -20.683087 -0.0010034389 -0.00072360281 -0.00081961498 -0.001467099 -20.683087 0 Loop time of 1.51362 on 1 procs for 540 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6811722089 -20.6830866939 -20.6830866939 Force two-norm initial, final = 0.227387 2.62047e-06 Force max component initial, final = 0.219461 1.87113e-06 Final line search alpha, max atom move = 1 1.87113e-06 Iterations, force evaluations = 540 1079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2138 | 1.2138 | 1.2138 | 0.0 | 80.19 Neigh | 0.1042 | 0.1042 | 0.1042 | 0.0 | 6.88 Comm | 0.047212 | 0.047212 | 0.047212 | 0.0 | 3.12 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.04 Other | | 0.1477 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54429 ave 54429 max 54429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54429 Ave neighs/atom = 469.216 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592066 -20.6979 -20.6979 -59.850624 -8.6511424 4.9790159 -175.87975 -20.6979 0 1592100 -20.69982 -20.69982 1.307843 14.058689 -13.23712 3.1019606 -20.69982 0 1592200 -20.699947 -20.699947 0.13157613 0.07647273 0.17179652 0.14645913 -20.699947 0 1592300 -20.699948 -20.699948 -0.022816705 -0.017716416 -0.059054819 0.0083211193 -20.699948 0 1592400 -20.699948 -20.699948 -0.10169463 -0.092968242 -0.100454 -0.11166165 -20.699948 0 1592500 -20.699948 -20.699948 0.0088761095 0.021542188 0.027306631 -0.02222049 -20.699948 0 1592600 -20.699948 -20.699948 0.0047002353 0.014265113 0.013463477 -0.013627885 -20.699948 0 1592700 -20.699948 -20.699948 0.0021621032 0.0065661901 0.0062180645 -0.006297945 -20.699948 0 1592788 -20.699948 -20.699948 5.5382401e-05 0.00015761296 -3.6239343e-05 4.4773584e-05 -20.699948 0 Loop time of 1.95867 on 1 procs for 722 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6979003511 -20.699947989 -20.699947989 Force two-norm initial, final = 0.232849 5.16736e-07 Force max component initial, final = 0.224167 2.00737e-07 Final line search alpha, max atom move = 0.5 1.00368e-07 Iterations, force evaluations = 722 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6025 | 1.6025 | 1.6025 | 0.0 | 81.82 Neigh | 0.072641 | 0.072641 | 0.072641 | 0.0 | 3.71 Comm | 0.08565 | 0.08565 | 0.08565 | 0.0 | 4.37 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.04 Other | | 0.1969 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54477 ave 54477 max 54477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54477 Ave neighs/atom = 469.629 Neighbor list builds = 39 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 : 1592788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592788 -20.714698 -20.714698 -59.031853 -16.256772 9.2006738 -170.03946 -20.714698 0 1592800 -20.716253 -20.716253 -50.545919 -72.087133 -46.04831 -33.502314 -20.716253 0 1592900 -20.716617 -20.716617 3.437318 3.2634646 6.8828834 0.16560591 -20.716617 0 1593000 -20.716632 -20.716632 0.033190951 0.72342058 -0.6502941 0.026446375 -20.716632 0 1593100 -20.716633 -20.716633 0.36036054 0.53168079 0.61432235 -0.064921506 -20.716633 0 1593200 -20.716633 -20.716633 0.044450905 0.11766755 0.054905955 -0.039220789 -20.716633 0 1593300 -20.716633 -20.716633 0.013628744 0.046472029 -0.00043758947 -0.0051482065 -20.716633 0 1593400 -20.716633 -20.716633 0.0053957883 0.0095202303 0.00050660748 0.0061605273 -20.716633 0 1593500 -20.716633 -20.716633 -0.00069258502 -0.0044956991 -0.0012224548 0.0036403988 -20.716633 0 1593557 -20.716633 -20.716633 -0.00039705426 -0.0033756357 -0.0019128439 0.0040973168 -20.716633 0 Loop time of 2.18197 on 1 procs for 769 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.714697786 -20.7166333312 -20.7166333312 Force two-norm initial, final = 0.226138 7.36507e-06 Force max component initial, final = 0.216589 5.21952e-06 Final line search alpha, max atom move = 1 5.21952e-06 Iterations, force evaluations = 769 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8494 | 1.8494 | 1.8494 | 0.0 | 84.76 Neigh | 0.11461 | 0.11461 | 0.11461 | 0.0 | 5.25 Comm | 0.082715 | 0.082715 | 0.082715 | 0.0 | 3.79 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.04 Other | | 0.1342 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54502 ave 54502 max 54502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54502 Ave neighs/atom = 469.845 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 : 1593557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593557 -20.72997 -20.72997 -52.579417 -24.882385 15.637014 -148.49288 -20.72997 0 1593600 -20.731397 -20.731397 -0.74141239 -1.7138096 -4.6512455 4.140818 -20.731397 0 1593700 -20.731473 -20.731473 0.13024646 0.15472574 0.17755586 0.058457781 -20.731473 0 1593800 -20.731474 -20.731474 0.061284897 0.015408059 0.17030048 -0.0018538484 -20.731474 0 1593900 -20.731474 -20.731474 0.13110428 0.12522577 0.094661568 0.1734255 -20.731474 0 1594000 -20.731474 -20.731474 -0.0055215964 -0.0025138737 -0.018523539 0.0044726233 -20.731474 0 1594100 -20.731474 -20.731474 -0.0037224393 -0.0013185434 -0.0056838871 -0.0041648874 -20.731474 0 1594200 -20.731474 -20.731474 -2.7294625e-05 1.137434e-05 -5.3083939e-05 -4.0174277e-05 -20.731474 0 1594263 -20.731474 -20.731474 -7.0987458e-09 -1.9400443e-07 6.9330478e-08 1.0337771e-07 -20.731474 0 Loop time of 1.93586 on 1 procs for 706 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7299699848 -20.7314739013 -20.7314739013 Force two-norm initial, final = 0.200115 4.83431e-09 Force max component initial, final = 0.189035 1.10514e-09 Final line search alpha, max atom move = 0.5 5.52571e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.615 | 1.615 | 1.615 | 0.0 | 83.42 Neigh | 0.082739 | 0.082739 | 0.082739 | 0.0 | 4.27 Comm | 0.071243 | 0.071243 | 0.071243 | 0.0 | 3.68 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.04 Other | | 0.1659 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7779 ave 7779 max 7779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54498 ave 54498 max 54498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54498 Ave neighs/atom = 469.81 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594263 -20.741695 -20.741695 -40.454841 -33.937719 23.76841 -111.19521 -20.741695 0 1594300 -20.74248 -20.74248 -17.397163 -23.684241 -18.734025 -9.7732216 -20.74248 0 1594400 -20.742533 -20.742533 0.73788325 0.76344984 0.70412804 0.74607186 -20.742533 0 1594500 -20.742534 -20.742534 -0.39729434 -0.2129504 -0.30483151 -0.67410111 -20.742534 0 1594600 -20.742534 -20.742534 0.10806279 0.17560039 -0.3822086 0.53079659 -20.742534 0 1594700 -20.742534 -20.742534 0.0066807003 0.0031629346 0.02682385 -0.0099446834 -20.742534 0 1594800 -20.742534 -20.742534 -0.012309895 -0.0094507772 -0.013802995 -0.013675913 -20.742534 0 1594900 -20.742534 -20.742534 -0.0029379646 -0.0020616217 -0.0030874837 -0.0036647884 -20.742534 0 1594903 -20.742534 -20.742534 -0.00051658116 -0.00028883092 -0.00023469612 -0.0010262165 -20.742534 0 Loop time of 1.77742 on 1 procs for 640 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7416947781 -20.7425338834 -20.7425338834 Force two-norm initial, final = 0.156455 1.79125e-06 Force max component initial, final = 0.141484 1.30588e-06 Final line search alpha, max atom move = 1 1.30588e-06 Iterations, force evaluations = 640 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4369 | 1.4369 | 1.4369 | 0.0 | 80.84 Neigh | 0.097348 | 0.097348 | 0.097348 | 0.0 | 5.48 Comm | 0.05908 | 0.05908 | 0.05908 | 0.0 | 3.32 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.04 Other | | 0.1832 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54578 ave 54578 max 54578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54578 Ave neighs/atom = 470.5 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 : 1594903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594903 -20.748066 -20.748066 -22.248152 -40.172409 32.716582 -59.288629 -20.748066 0 1595000 -20.748315 -20.748315 -0.54448204 1.1308483 -2.7208533 -0.043441083 -20.748315 0 1595100 -20.748317 -20.748317 0.38573668 0.60123083 0.48516675 0.070812454 -20.748317 0 1595200 -20.748317 -20.748317 0.31571413 0.73259952 0.49038809 -0.27584523 -20.748317 0 1595300 -20.748317 -20.748317 0.0034129661 0.00017879777 0.0018707608 0.0081893397 -20.748317 0 1595400 -20.748317 -20.748317 0.0034915712 0.0016746646 0.00037511556 0.0084249334 -20.748317 0 1595500 -20.748317 -20.748317 -0.00067545344 -0.00099059838 -0.0011913049 0.00015554292 -20.748317 0 1595600 -20.748317 -20.748317 -0.00017237832 5.4639901e-05 -6.7247851e-05 -0.00050452701 -20.748317 0 1595609 -20.748317 -20.748317 -5.1885995e-07 3.9555274e-06 -3.7156026e-06 -1.7965046e-06 -20.748317 0 Loop time of 1.85998 on 1 procs for 706 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7480661062 -20.7483172542 -20.7483172542 Force two-norm initial, final = 0.102651 1.36992e-07 Force max component initial, final = 0.075412 3.88296e-08 Final line search alpha, max atom move = 0.5 1.94148e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5394 | 1.5394 | 1.5394 | 0.0 | 82.76 Neigh | 0.049272 | 0.049272 | 0.049272 | 0.0 | 2.65 Comm | 0.066309 | 0.066309 | 0.066309 | 0.0 | 3.57 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.04 Other | | 0.2041 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54472 ave 54472 max 54472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54472 Ave neighs/atom = 469.586 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 : 1595609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595609 -20.748586 -20.748586 -1.6261746 -41.973916 39.939434 -2.8440414 -20.748586 0 1595700 -20.748614 -20.748614 -0.18817729 -0.43721792 0.18717885 -0.31449279 -20.748614 0 1595800 -20.748614 -20.748614 -0.12252462 0.073990567 -0.33633946 -0.10522497 -20.748614 0 1595900 -20.748614 -20.748614 -0.066589405 0.00070239793 -0.061095355 -0.13937526 -20.748614 0 1596000 -20.748614 -20.748614 0.087698688 -0.0019702098 0.085494151 0.17957212 -20.748614 0 1596100 -20.748614 -20.748614 -0.00062214843 -0.013006481 0.0021400673 0.0089999682 -20.748614 0 1596200 -20.748614 -20.748614 0.0003367835 -0.0039851555 0.0026815706 0.0023139354 -20.748614 0 1596287 -20.748614 -20.748614 0.0031190638 0.00098131093 0.0056628771 0.0027130034 -20.748614 0 Loop time of 1.7752 on 1 procs for 678 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7485859422 -20.7486138148 -20.7486138148 Force two-norm initial, final = 0.0739965 8.46786e-06 Force max component initial, final = 0.0533788 7.19973e-06 Final line search alpha, max atom move = 1 7.19973e-06 Iterations, force evaluations = 678 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4871 | 1.4871 | 1.4871 | 0.0 | 83.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064637 | 0.064637 | 0.064637 | 0.0 | 3.64 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.04 Other | | 0.2226 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54405 ave 54405 max 54405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54405 Ave neighs/atom = 469.009 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 : 1596287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596287 -20.744429 -20.744429 16.879204 -39.102783 44.575729 45.164666 -20.744429 0 1596300 -20.744542 -20.744542 -1.4262101 0.7418397 -2.5861421 -2.4343279 -20.744542 0 1596400 -20.744567 -20.744567 -0.0081035934 0.050666618 -0.011894416 -0.063082982 -20.744567 0 1596500 -20.744568 -20.744568 0.092049262 0.17303863 0.085470233 0.017638921 -20.744568 0 1596600 -20.744568 -20.744568 -0.00098074145 -0.00047818134 -0.0015874968 -0.00087654618 -20.744568 0 1596700 -20.744568 -20.744568 0.00024323184 0.00033579156 0.00043140068 -3.7496705e-05 -20.744568 0 1596800 -20.744568 -20.744568 1.054554e-05 2.1577132e-05 -5.5256119e-06 1.5585099e-05 -20.744568 0 1596900 -20.744568 -20.744568 2.1205639e-06 -1.3708422e-06 -2.7063665e-06 1.04389e-05 -20.744568 0 1597000 -20.744568 -20.744568 -4.1539349e-08 -3.560791e-07 3.3998721e-07 -1.0852616e-07 -20.744568 0 1597100 -20.744568 -20.744568 4.5886489e-09 -6.2513597e-09 2.268396e-08 -2.6666533e-09 -20.744568 0 1597200 -20.744568 -20.744568 4.9649112e-09 5.2634443e-09 4.6074505e-09 5.023839e-09 -20.744568 0 1597286 -20.744568 -20.744568 8.8431752e-10 1.3856704e-09 1.6893771e-09 -4.2209498e-10 -20.744568 0 Loop time of 2.54459 on 1 procs for 999 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7444290941 -20.7445676193 -20.7445676193 Force two-norm initial, final = 0.09632 3.95086e-12 Force max component initial, final = 0.0574358 2.14819e-12 Final line search alpha, max atom move = 1 2.14819e-12 Iterations, force evaluations = 999 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1672 | 2.1672 | 2.1672 | 0.0 | 85.17 Neigh | 0.020521 | 0.020521 | 0.020521 | 0.0 | 0.81 Comm | 0.093936 | 0.093936 | 0.093936 | 0.0 | 3.69 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.01 Modify | 0.010453 | 0.010453 | 0.010453 | 0.0 | 0.41 Other | | 0.2523 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54369 ave 54369 max 54369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54369 Ave neighs/atom = 468.698 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 : 1597286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597286 -20.749257 -20.749257 -18.706764 -3.079889 -3.0791221 -49.961282 -20.749257 0 1597300 -20.749393 -20.749393 -3.3891262 -3.4387227 -8.1264968 1.397841 -20.749393 0 1597400 -20.749415 -20.749415 -0.74466649 1.0617993 -2.6858332 -0.60996553 -20.749415 0 1597500 -20.749416 -20.749416 0.033574927 -0.11680995 0.73766382 -0.52012909 -20.749416 0 1597600 -20.749417 -20.749417 -0.39753208 -0.30660966 -0.27877256 -0.60721402 -20.749417 0 1597700 -20.749417 -20.749417 -0.010979208 0.027433909 -0.047507982 -0.012863553 -20.749417 0 1597800 -20.749417 -20.749417 2.2716535e-05 -0.0039693569 -0.0051755081 0.0092130145 -20.749417 0 1597900 -20.749417 -20.749417 0.00025513469 0.0024946379 -0.002041549 0.00031231519 -20.749417 0 1597943 -20.749417 -20.749417 -4.1626152e-05 -0.00040054883 0.00031644241 -4.0772041e-05 -20.749417 0 Loop time of 1.70614 on 1 procs for 657 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7492565294 -20.7494173202 -20.7494173202 Force two-norm initial, final = 0.0664197 9.32424e-07 Force max component initial, final = 0.0635438 5.09363e-07 Final line search alpha, max atom move = 1 5.09363e-07 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4094 | 1.4094 | 1.4094 | 0.0 | 82.61 Neigh | 0.046481 | 0.046481 | 0.046481 | 0.0 | 2.72 Comm | 0.06183 | 0.06183 | 0.06183 | 0.0 | 3.62 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.04 Other | | 0.1876 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54361 ave 54361 max 54361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54361 Ave neighs/atom = 468.629 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 : 1597943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597943 -20.743102 -20.743102 25.482486 -37.06853 46.55294 66.963049 -20.743102 0 1598000 -20.743367 -20.743367 0.26343223 -0.035412463 0.65215947 0.17354969 -20.743367 0 1598100 -20.743374 -20.743374 -0.26346903 0.10360843 -0.34422813 -0.54978738 -20.743374 0 1598200 -20.743374 -20.743374 -0.014753894 -0.0066387512 0.028107667 -0.065730597 -20.743374 0 1598300 -20.743374 -20.743374 -2.9603283e-05 -5.8122098e-05 -0.00030204406 0.00027135631 -20.743374 0 1598343 -20.743374 -20.743374 0.0020601564 8.7928855e-05 0.0016673534 0.004425187 -20.743374 0 Loop time of 0.888599 on 1 procs for 400 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7431023848 -20.7433736325 -20.7433736325 Force two-norm initial, final = 0.116584 6.10243e-06 Force max component initial, final = 0.0851549 5.62709e-06 Final line search alpha, max atom move = 1 5.62709e-06 Iterations, force evaluations = 400 799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72694 | 0.72694 | 0.72694 | 0.0 | 81.81 Neigh | 0.013165 | 0.013165 | 0.013165 | 0.0 | 1.48 Comm | 0.034786 | 0.034786 | 0.034786 | 0.0 | 3.91 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.05 Other | | 0.1132 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54348 ave 54348 max 54348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54348 Ave neighs/atom = 468.517 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 : 1598343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598343 -20.735834 -20.735834 30.455004 -30.871003 42.062355 80.17366 -20.735834 0 1598400 -20.736191 -20.736191 0.75581406 -1.9053237 2.502139 1.6706269 -20.736191 0 1598500 -20.736206 -20.736206 -0.0087557785 -0.06413818 0.039805057 -0.0019342122 -20.736206 0 1598600 -20.736206 -20.736206 -0.0024180938 -0.0026056249 -0.00011365722 -0.0045349994 -20.736206 0 1598698 -20.736206 -20.736206 3.0862553e-06 2.3762224e-05 -7.5471964e-05 6.0968506e-05 -20.736206 0 Loop time of 0.542229 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 = linesearch alpha is zero Energy initial, next-to-last, final = -20.7358336643 -20.7362062438 -20.7362062438 Force two-norm initial, final = 0.125187 5.84237e-07 Force max component initial, final = 0.101974 1.24e-07 Final line search alpha, max atom move = 0.5 6.20001e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45198 | 0.45198 | 0.45198 | 0.0 | 83.36 Neigh | 0.013682 | 0.013682 | 0.013682 | 0.0 | 2.52 Comm | 0.019691 | 0.019691 | 0.019691 | 0.0 | 3.63 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.07 Other | | 0.05641 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54350 ave 54350 max 54350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54350 Ave neighs/atom = 468.534 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 : 1598698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598698 -20.728853 -20.728853 29.486608 -25.153535 35.169587 78.443772 -20.728853 0 1598700 -20.72888 -20.72888 0.21747677 11.231589 2.430122 -13.009281 -20.72888 0 1598800 -20.729205 -20.729205 0.35288771 0.29333085 -0.34344902 1.1087813 -20.729205 0 1598900 -20.729206 -20.729206 0.12646499 0.17611555 -0.0067846126 0.21006404 -20.729206 0 1599000 -20.729206 -20.729206 0.00049888063 0.0010954889 -0.00012249865 0.00052365169 -20.729206 0 1599100 -20.729206 -20.729206 -0.0001376557 1.9820742e-05 -0.00010977794 -0.00032300991 -20.729206 0 1599200 -20.729206 -20.729206 -2.4606338e-07 -7.2185919e-07 -4.4311957e-07 4.2678862e-07 -20.729206 0 1599300 -20.729206 -20.729206 1.7543599e-07 2.0796399e-07 1.607561e-07 1.5758787e-07 -20.729206 0 1599400 -20.729206 -20.729206 -2.2911153e-10 -4.838788e-10 3.458204e-10 -5.492762e-10 -20.729206 0 1599401 -20.729206 -20.729206 6.5066947e-11 3.2581873e-10 -9.0789559e-10 7.772777e-10 -20.729206 0 Loop time of 1.40839 on 1 procs for 703 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7288530586 -20.7292060545 -20.7292060545 Force two-norm initial, final = 0.117546 2.00905e-12 Force max component initial, final = 0.0997969 1.1552e-12 Final line search alpha, max atom move = 1 1.1552e-12 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2222 | 1.2222 | 1.2222 | 0.0 | 86.78 Neigh | 0.024167 | 0.024167 | 0.024167 | 0.0 | 1.72 Comm | 0.038016 | 0.038016 | 0.038016 | 0.0 | 2.70 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.06 Other | | 0.123 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54342 ave 54342 max 54342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54342 Ave neighs/atom = 468.466 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 : 1599401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599401 -20.722918 -20.722918 25.696261 -18.806931 27.789477 68.106237 -20.722918 0 1599500 -20.72318 -20.72318 0.10662764 0.17731425 0.64116791 -0.49859924 -20.72318 0 1599600 -20.723181 -20.723181 -0.10068412 -0.44561211 -0.16978345 0.31334322 -20.723181 0 1599700 -20.723182 -20.723182 0.0091363815 0.11066694 -0.09433014 0.01107234 -20.723182 0 1599800 -20.723182 -20.723182 -0.014273934 -0.014460931 -0.01245126 -0.015909612 -20.723182 0 1599900 -20.723182 -20.723182 -0.0018050029 -0.0030310648 -0.0027267049 0.00034276103 -20.723182 0 1600000 -20.723182 -20.723182 0.0024001713 0.0024203476 0.0024123871 0.0023677793 -20.723182 0 1600100 -20.723182 -20.723182 -0.00061875351 -0.00025800474 -0.00034498044 -0.0012532753 -20.723182 0 1600200 -20.723182 -20.723182 1.2314363e-05 1.065133e-05 5.4774036e-05 -2.8482275e-05 -20.723182 0 1600300 -20.723182 -20.723182 1.0039081e-06 -6.0921253e-07 3.9944236e-06 -3.7348689e-07 -20.723182 0 1600325 -20.723182 -20.723182 -1.1096694e-05 -2.1043164e-05 2.2211164e-06 -1.4468035e-05 -20.723182 0 Loop time of 1.82259 on 1 procs for 924 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7229183373 -20.7231820017 -20.7231820017 Force two-norm initial, final = 0.0997449 3.28071e-08 Force max component initial, final = 0.0866651 2.67851e-08 Final line search alpha, max atom move = 1 2.67851e-08 Iterations, force evaluations = 924 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5365 | 1.5365 | 1.5365 | 0.0 | 84.30 Neigh | 0.018068 | 0.018068 | 0.018068 | 0.0 | 0.99 Comm | 0.059446 | 0.059446 | 0.059446 | 0.0 | 3.26 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.06 Other | | 0.2073 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54377 ave 54377 max 54377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54377 Ave neighs/atom = 468.767 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 : 1600325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600325 -20.718446 -20.718446 19.454476 -13.22602 20.159423 51.430025 -20.718446 0 1600400 -20.718596 -20.718596 0.78137096 1.4913029 -2.3347776 3.1875876 -20.718596 0 1600500 -20.718599 -20.718599 -0.0080207256 0.22512166 -0.14907251 -0.10011133 -20.718599 0 1600600 -20.7186 -20.7186 0.0049939372 0.0089163198 0.012379064 -0.0063135719 -20.7186 0 1600680 -20.7186 -20.7186 -3.9919804e-07 -1.7159996e-05 2.4131763e-06 1.3549226e-05 -20.7186 0 Loop time of 0.523192 on 1 procs for 355 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 = -20.7184464278 -20.7185995322 -20.7185995322 Force two-norm initial, final = 0.0746982 3.41303e-07 Force max component initial, final = 0.0654579 8.41634e-08 Final line search alpha, max atom move = 0.5 4.20817e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43729 | 0.43729 | 0.43729 | 0.0 | 83.58 Neigh | 0.013246 | 0.013246 | 0.013246 | 0.0 | 2.53 Comm | 0.018878 | 0.018878 | 0.018878 | 0.0 | 3.61 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.07 Other | | 0.05335 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54359 ave 54359 max 54359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54359 Ave neighs/atom = 468.612 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 : 1600680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600680 -20.715656 -20.715656 12.028136 -8.2244164 12.116477 32.192349 -20.715656 0 1600700 -20.715709 -20.715709 -0.93380631 -3.6111561 0.92908102 -0.11934386 -20.715709 0 1600800 -20.715717 -20.715717 -1.2865048 -0.63861767 -1.8146018 -1.4062951 -20.715717 0 1600900 -20.715718 -20.715718 -0.07015557 0.072207982 0.10344348 -0.38611818 -20.715718 0 1601000 -20.715718 -20.715718 -0.041249527 -0.060164589 -0.056270914 -0.0073130793 -20.715718 0 1601100 -20.715719 -20.715719 0.021356298 0.0557713 -0.0086375424 0.016935138 -20.715719 0 1601200 -20.715719 -20.715719 0.0096866294 0.016070737 0.035584308 -0.022595156 -20.715719 0 1601300 -20.715719 -20.715719 0.0033052431 -0.00800226 0.014064882 0.0038531071 -20.715719 0 1601400 -20.715719 -20.715719 0.0005295611 0.0012879635 -0.0017394742 0.002040194 -20.715719 0 1601444 -20.715719 -20.715719 0.0029355291 0.0033901965 0.0025466512 0.0028697397 -20.715719 0 Loop time of 2.02161 on 1 procs for 764 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7156563543 -20.7157185143 -20.7157185143 Force two-norm initial, final = 0.0465643 6.52486e-06 Force max component initial, final = 0.0409795 4.31614e-06 Final line search alpha, max atom move = 1 4.31614e-06 Iterations, force evaluations = 764 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7195 | 1.7195 | 1.7195 | 0.0 | 85.06 Neigh | 0.0058002 | 0.0058002 | 0.0058002 | 0.0 | 0.29 Comm | 0.069423 | 0.069423 | 0.069423 | 0.0 | 3.43 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.04 Other | | 0.2258 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54327 ave 54327 max 54327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54327 Ave neighs/atom = 468.336 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 : 1601444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601444 -20.714641 -20.714641 4.5349123 -3.0940379 4.5305071 12.168268 -20.714641 0 1601500 -20.714651 -20.714651 0.0016348084 -0.12895516 0.47159324 -0.33773365 -20.714651 0 1601600 -20.714651 -20.714651 -0.10208625 -0.16854997 -0.10855543 -0.029153345 -20.714651 0 1601700 -20.714651 -20.714651 0.022592172 -0.002862398 0.073590404 -0.0029514891 -20.714651 0 1601800 -20.714651 -20.714651 -0.0021508058 -0.019770447 -0.01528681 0.028604839 -20.714651 0 1601900 -20.714651 -20.714651 -0.0015897324 0.0011521624 -0.0042591755 -0.0016621842 -20.714651 0 1602000 -20.714651 -20.714651 0.00050281541 -0.0014442177 0.0023776122 0.00057505173 -20.714651 0 1602100 -20.714651 -20.714651 -1.5506182e-07 0.00029795488 -0.00011962862 -0.00017879145 -20.714651 0 1602150 -20.714651 -20.714651 1.7170238e-09 -2.4899272e-08 6.596147e-07 -6.2956436e-07 -20.714651 0 Loop time of 2.15466 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7146407623 -20.7146513804 -20.7146513804 Force two-norm initial, final = 0.017676 2.30002e-08 Force max component initial, final = 0.0154912 6.50588e-09 Final line search alpha, max atom move = 0.5 3.25294e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8756 | 1.8756 | 1.8756 | 0.0 | 87.05 Neigh | 0.0052798 | 0.0052798 | 0.0052798 | 0.0 | 0.25 Comm | 0.071018 | 0.071018 | 0.071018 | 0.0 | 3.30 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.04 Other | | 0.2018 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54316 ave 54316 max 54316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54316 Ave neighs/atom = 468.241 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 : 1602150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602150 -20.715424 -20.715424 -3.3612408 1.5085309 -3.0764352 -8.5158181 -20.715424 0 1602200 -20.71543 -20.71543 0.22235797 0.15105221 -0.058785769 0.57480748 -20.71543 0 1602300 -20.71543 -20.71543 0.080953411 -0.1866052 -0.029018972 0.45848441 -20.71543 0 1602400 -20.71543 -20.71543 0.051915783 -0.11417526 0.096339433 0.17358318 -20.71543 0 1602500 -20.71543 -20.71543 0.030842544 0.077107554 -0.12413924 0.13955932 -20.71543 0 1602584 -20.71543 -20.71543 -0.0007530032 -0.003568548 -0.00019934153 0.00150888 -20.71543 0 Loop time of 0.922676 on 1 procs for 434 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7154241761 -20.7154301285 -20.7154301285 Force two-norm initial, final = 0.0122171 5.10677e-06 Force max component initial, final = 0.0108418 4.54308e-06 Final line search alpha, max atom move = 1 4.54308e-06 Iterations, force evaluations = 434 867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83403 | 0.83403 | 0.83403 | 0.0 | 90.39 Neigh | 0.0026839 | 0.0026839 | 0.0026839 | 0.0 | 0.29 Comm | 0.021909 | 0.021909 | 0.021909 | 0.0 | 2.37 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.05 Other | | 0.0635 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54287 ave 54287 max 54287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54287 Ave neighs/atom = 467.991 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 : 1602584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602584 -20.717981 -20.717981 -10.105364 7.1756777 -10.006125 -27.485644 -20.717981 0 1602600 -20.718022 -20.718022 -0.31473909 -0.12847649 -0.71420574 -0.10153504 -20.718022 0 1602700 -20.718029 -20.718029 0.054443188 0.38731499 -0.17091633 -0.053069096 -20.718029 0 1602800 -20.718029 -20.718029 0.0025359875 -0.017759645 0.010770455 0.014597153 -20.718029 0 1602900 -20.718029 -20.718029 -0.00081472481 -0.0015956994 0.002932003 -0.003780478 -20.718029 0 1603000 -20.718029 -20.718029 -0.00090904582 0.00042133703 -0.0024844608 -0.00066401365 -20.718029 0 1603012 -20.718029 -20.718029 1.2135613e-05 8.841807e-05 -6.2411121e-05 1.0399888e-05 -20.718029 0 Loop time of 0.99226 on 1 procs for 428 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7179810245 -20.7180287283 -20.7180287283 Force two-norm initial, final = 0.0396515 2.97766e-07 Force max component initial, final = 0.0349918 1.12552e-07 Final line search alpha, max atom move = 1 1.12552e-07 Iterations, force evaluations = 428 855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86872 | 0.86872 | 0.86872 | 0.0 | 87.55 Neigh | 0.013869 | 0.013869 | 0.013869 | 0.0 | 1.40 Comm | 0.023052 | 0.023052 | 0.023052 | 0.0 | 2.32 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.05 Other | | 0.08605 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54291 ave 54291 max 54291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54291 Ave neighs/atom = 468.026 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 : 1603012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603012 -20.722233 -20.722233 -16.788211 12.100474 -17.075618 -45.389489 -20.722233 0 1603100 -20.722358 -20.722358 -0.43887286 -1.7835765 -0.84018185 1.3071397 -20.722358 0 1603200 -20.722361 -20.722361 0.22193149 0.69960704 0.23791313 -0.2717257 -20.722361 0 1603300 -20.722361 -20.722361 0.084650857 -0.087464318 0.31757539 0.023841505 -20.722361 0 1603400 -20.722361 -20.722361 -0.011753279 -0.12621783 0.024121618 0.066836379 -20.722361 0 1603500 -20.722361 -20.722361 0.0063757977 -0.015771128 0.033580113 0.0013184086 -20.722361 0 1603600 -20.722361 -20.722361 -0.012558914 0.020481353 -0.051722037 -0.0064360586 -20.722361 0 1603700 -20.722361 -20.722361 -0.0015336035 -0.0032855757 -0.0006213385 -0.00069389636 -20.722361 0 1603800 -20.722361 -20.722361 0.00018208 0.00010407893 -0.00030340744 0.00074556852 -20.722361 0 1603900 -20.722361 -20.722361 -2.941574e-05 -2.6251962e-05 -3.3980356e-05 -2.8014903e-05 -20.722361 0 1603943 -20.722361 -20.722361 1.2637952e-05 1.0450158e-05 8.8842789e-06 1.8579417e-05 -20.722361 0 Loop time of 1.60928 on 1 procs for 931 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7222331399 -20.722361018 -20.722361018 Force two-norm initial, final = 0.065725 3.0014e-08 Force max component initial, final = 0.0577801 2.36519e-08 Final line search alpha, max atom move = 1 2.36519e-08 Iterations, force evaluations = 931 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3617 | 1.3617 | 1.3617 | 0.0 | 84.62 Neigh | 0.015131 | 0.015131 | 0.015131 | 0.0 | 0.94 Comm | 0.051006 | 0.051006 | 0.051006 | 0.0 | 3.17 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.07 Other | | 0.1801 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54291 ave 54291 max 54291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54291 Ave neighs/atom = 468.026 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 : 1603943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603943 -20.72797 -20.72797 -22.472587 16.764206 -23.92639 -60.255577 -20.72797 0 1604000 -20.728194 -20.728194 0.25685211 0.31034443 0.13632725 0.32388466 -20.728194 0 1604100 -20.728199 -20.728199 -0.061722252 -0.23988493 0.3829399 -0.32822172 -20.728199 0 1604200 -20.728199 -20.728199 -0.014173128 -0.030878485 0.022777711 -0.03441861 -20.728199 0 1604300 -20.728199 -20.728199 -0.00064918006 0.0021006424 0.0054070692 -0.0094552518 -20.728199 0 1604400 -20.728199 -20.728199 -0.0099119191 -0.011032336 -0.022671925 0.0039685034 -20.728199 0 1604500 -20.728199 -20.728199 -1.6420037e-05 3.9097739e-06 0.00011891992 -0.00017208981 -20.728199 0 1604600 -20.728199 -20.728199 0.00020939514 0.00018265719 0.00023002781 0.00021550043 -20.728199 0 1604649 -20.728199 -20.728199 -4.9178348e-10 3.4596185e-07 -2.3068454e-07 -1.1675266e-07 -20.728199 0 Loop time of 1.9471 on 1 procs for 706 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7279703718 -20.7281993462 -20.7281993462 Force two-norm initial, final = 0.0880088 5.20371e-09 Force max component initial, final = 0.0766933 9.95136e-10 Final line search alpha, max atom move = 0.5 4.97568e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6615 | 1.6615 | 1.6615 | 0.0 | 85.33 Neigh | 0.033242 | 0.033242 | 0.033242 | 0.0 | 1.71 Comm | 0.077 | 0.077 | 0.077 | 0.0 | 3.95 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.04 Other | | 0.1743 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54286 ave 54286 max 54286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54286 Ave neighs/atom = 467.983 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 : 1604649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604649 -20.734807 -20.734807 -26.753248 21.715862 -30.434152 -71.541455 -20.734807 0 1604700 -20.735119 -20.735119 -7.3950685 -7.2508009 -13.416844 -1.5175607 -20.735119 0 1604800 -20.735126 -20.735126 0.29167001 0.22695829 0.55897873 0.089072996 -20.735126 0 1604900 -20.735128 -20.735128 -0.82470238 -1.219248 -0.29612911 -0.95873004 -20.735128 0 1605000 -20.735129 -20.735129 0.047003209 0.0085058553 0.085704097 0.046799675 -20.735129 0 1605100 -20.735129 -20.735129 0.0014484713 0.0019538287 8.7212512e-05 0.0023043727 -20.735129 0 1605200 -20.735129 -20.735129 -3.5734101e-05 -0.00060077346 0.00020885902 0.00028471214 -20.735129 0 1605300 -20.735129 -20.735129 -1.8164895e-07 -1.3398219e-07 -1.1601626e-07 -2.9494841e-07 -20.735129 0 1605324 -20.735129 -20.735129 3.6255152e-07 1.451774e-07 4.3772642e-07 5.0475073e-07 -20.735129 0 Loop time of 1.40785 on 1 procs for 675 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7348072258 -20.7351287609 -20.7351287609 Force two-norm initial, final = 0.105913 9.93908e-10 Force max component initial, final = 0.0910405 6.42354e-10 Final line search alpha, max atom move = 1 6.42354e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2201 | 1.2201 | 1.2201 | 0.0 | 86.66 Neigh | 0.027963 | 0.027963 | 0.027963 | 0.0 | 1.99 Comm | 0.036206 | 0.036206 | 0.036206 | 0.0 | 2.57 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.05 Other | | 0.1227 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54299 ave 54299 max 54299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54299 Ave neighs/atom = 468.095 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 : 1605324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605324 -20.74205 -20.74205 -27.313322 27.55469 -36.466049 -73.028607 -20.74205 0 1605400 -20.742398 -20.742398 1.6649481 -2.6512984 4.2507251 3.3954174 -20.742398 0 1605500 -20.742401 -20.742401 -0.20752617 -0.21416404 -0.28080513 -0.12760936 -20.742401 0 1605600 -20.742402 -20.742402 0.13364375 0.02077014 0.11505193 0.26510919 -20.742402 0 1605700 -20.742402 -20.742402 -0.16455679 -0.044163331 -0.29169352 -0.15781352 -20.742402 0 1605800 -20.742402 -20.742402 -0.0033120975 -0.0019051418 -0.001396366 -0.0066347848 -20.742402 0 1605900 -20.742402 -20.742402 -3.8318405e-05 -0.00020241191 3.6342441e-05 5.111425e-05 -20.742402 0 1606000 -20.742402 -20.742402 -7.9802979e-06 -1.9124798e-05 -1.8496693e-06 -2.9664263e-06 -20.742402 0 1606100 -20.742402 -20.742402 -4.1431855e-08 -1.6864327e-07 4.9969197e-07 -4.5534427e-07 -20.742402 0 1606145 -20.742402 -20.742402 -5.9574983e-08 -6.3068953e-08 -5.9465282e-08 -5.6190714e-08 -20.742402 0 Loop time of 2.27325 on 1 procs for 821 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7420503962 -20.7424019129 -20.7424019129 Force two-norm initial, final = 0.112875 1.42418e-10 Force max component initial, final = 0.092912 8.02086e-11 Final line search alpha, max atom move = 1 8.02086e-11 Iterations, force evaluations = 821 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9259 | 1.9259 | 1.9259 | 0.0 | 84.72 Neigh | 0.02811 | 0.02811 | 0.02811 | 0.0 | 1.24 Comm | 0.078938 | 0.078938 | 0.078938 | 0.0 | 3.47 Output | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.02 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.04 Other | | 0.2389 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54333 ave 54333 max 54333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54333 Ave neighs/atom = 468.388 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 : 1606145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606145 -20.748548 -20.748548 -24.352621 33.28394 -41.354097 -64.987707 -20.748548 0 1606200 -20.748822 -20.748822 -0.29742944 -0.28236081 -0.080512436 -0.52941508 -20.748822 0 1606300 -20.748829 -20.748829 -0.028235811 0.44611456 -0.54306043 0.012238431 -20.748829 0 1606400 -20.74883 -20.74883 0.079946233 0.11891832 0.56643915 -0.44551877 -20.74883 0 1606500 -20.74883 -20.74883 -0.59482491 -0.44818118 -0.45924819 -0.87704536 -20.74883 0 1606600 -20.74883 -20.74883 -0.00086092165 0.001439049 -0.0012086349 -0.002813179 -20.74883 0 1606672 -20.74883 -20.74883 -1.2518992e-05 -1.1814665e-05 -3.3844044e-05 8.1017321e-06 -20.74883 0 Loop time of 1.57464 on 1 procs for 527 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7485482702 -20.7488299928 -20.7488299928 Force two-norm initial, final = 0.109398 1.18915e-07 Force max component initial, final = 0.0826629 4.30476e-08 Final line search alpha, max atom move = 1 4.30476e-08 Iterations, force evaluations = 527 1053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3269 | 1.3269 | 1.3269 | 0.0 | 84.27 Neigh | 0.048811 | 0.048811 | 0.048811 | 0.0 | 3.10 Comm | 0.043816 | 0.043816 | 0.043816 | 0.0 | 2.78 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.04 Other | | 0.1544 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54341 ave 54341 max 54341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54341 Ave neighs/atom = 468.457 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 : 1606672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606672 -20.752623 -20.752623 -14.681197 39.488117 -43.958057 -39.573651 -20.752623 0 1606700 -20.752733 -20.752733 -0.66052978 0.069507826 -0.66942232 -1.3816749 -20.752733 0 1606800 -20.752742 -20.752742 -0.29413685 -0.93301038 -0.61272365 0.66332347 -20.752742 0 1606900 -20.752743 -20.752743 0.36911456 0.19596568 0.65336952 0.25800849 -20.752743 0 1607000 -20.752743 -20.752743 -0.13805913 0.033026656 -0.46227789 0.015073852 -20.752743 0 1607100 -20.752743 -20.752743 -0.00054740523 0.001804758 -0.011970582 0.0085236081 -20.752743 0 1607200 -20.752743 -20.752743 -0.00074430003 -0.0013986992 -0.00037424815 -0.00045995273 -20.752743 0 1607300 -20.752743 -20.752743 -3.5001425e-08 -7.4770692e-07 2.3040898e-07 4.1229367e-07 -20.752743 0 1607400 -20.752743 -20.752743 1.2121092e-08 -1.6896112e-08 -4.705842e-08 1.0031781e-07 -20.752743 0 1607500 -20.752743 -20.752743 1.1099712e-08 -3.5215202e-09 1.0590978e-08 2.6229677e-08 -20.752743 0 1607600 -20.752743 -20.752743 5.4123844e-10 -2.0819408e-10 5.5923187e-10 1.2726775e-09 -20.752743 0 1607662 -20.752743 -20.752743 -1.5118969e-09 -2.6473271e-09 4.8996756e-10 -2.378331e-09 -20.752743 0 Loop time of 2.89244 on 1 procs for 990 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7526225648 -20.7527431665 -20.7527431665 Force two-norm initial, final = 0.0917155 4.61713e-12 Force max component initial, final = 0.0559026 3.3654e-12 Final line search alpha, max atom move = 1 3.3654e-12 Iterations, force evaluations = 990 1979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5104 | 2.5104 | 2.5104 | 0.0 | 86.79 Neigh | 0.0062273 | 0.0062273 | 0.0062273 | 0.0 | 0.22 Comm | 0.095354 | 0.095354 | 0.095354 | 0.0 | 3.30 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.04 Other | | 0.2792 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54369 ave 54369 max 54369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54369 Ave neighs/atom = 468.698 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 : 1607662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607662 -20.752299 -20.752299 1.8011829 44.304724 -43.222433 4.3212574 -20.752299 0 1607700 -20.752327 -20.752327 0.082076876 0.14665109 -0.054756456 0.15433599 -20.752327 0 1607800 -20.752328 -20.752328 -0.028073967 0.12113963 -0.044866781 -0.16049475 -20.752328 0 1607900 -20.752328 -20.752328 -0.0010412512 0.0097167111 -0.017723065 0.0048826006 -20.752328 0 1608000 -20.752328 -20.752328 -0.00044049223 -0.0003644345 -0.00058678966 -0.00037025252 -20.752328 0 1608017 -20.752328 -20.752328 -2.755668e-08 -4.3287215e-06 -1.8899297e-06 6.1359811e-06 -20.752328 0 Loop time of 1.04305 on 1 procs for 355 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7522985804 -20.7523282216 -20.7523282216 Force two-norm initial, final = 0.079117 4.64519e-08 Force max component initial, final = 0.0563369 9.45612e-09 Final line search alpha, max atom move = 0.5 4.72806e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92161 | 0.92161 | 0.92161 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03421 | 0.03421 | 0.03421 | 0.0 | 3.28 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.04 Other | | 0.08673 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54369 ave 54369 max 54369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54369 Ave neighs/atom = 468.698 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 : 1608017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608017 -20.746115 -20.746115 24.053595 46.114104 -38.448859 64.495539 -20.746115 0 1608100 -20.74639 -20.74639 -0.11572595 0.20343824 -0.071116423 -0.47949966 -20.74639 0 1608200 -20.746392 -20.746392 0.6543157 0.90835096 0.53454637 0.52004977 -20.746392 0 1608300 -20.746392 -20.746392 0.062525524 0.053879859 0.0084245442 0.12527217 -20.746392 0 1608400 -20.746392 -20.746392 -0.0016998149 0.00075207158 -0.004767724 -0.0010837922 -20.746392 0 1608457 -20.746392 -20.746392 0.00067160552 0.0001173528 0.0017848963 0.00011256746 -20.746392 0 Loop time of 1.37469 on 1 procs for 440 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7461149282 -20.7463919214 -20.7463919214 Force two-norm initial, final = 0.114843 2.54012e-06 Force max component initial, final = 0.0820122 2.27062e-06 Final line search alpha, max atom move = 1 2.27062e-06 Iterations, force evaluations = 440 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2162 | 1.2162 | 1.2162 | 0.0 | 88.47 Neigh | 0.032116 | 0.032116 | 0.032116 | 0.0 | 2.34 Comm | 0.024152 | 0.024152 | 0.024152 | 0.0 | 1.76 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.04 Other | | 0.1016 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54540 ave 54540 max 54540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54540 Ave neighs/atom = 470.172 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 : 1608457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608457 -20.734135 -20.734135 47.436756 42.86361 -30.646505 130.09316 -20.734135 0 1608500 -20.735056 -20.735056 -0.41798119 6.9547446 0.99231298 -9.2010012 -20.735056 0 1608600 -20.735094 -20.735094 1.2628976 1.3681109 1.23774 1.182842 -20.735094 0 1608700 -20.735095 -20.735095 0.059238871 0.3332453 0.017468928 -0.17299761 -20.735095 0 1608800 -20.735095 -20.735095 -0.015901607 -0.11727462 0.10787633 -0.038306533 -20.735095 0 1608886 -20.735095 -20.735095 6.4949563e-06 8.6142373e-06 4.2245343e-06 6.6460972e-06 -20.735095 0 Loop time of 1.25781 on 1 procs for 429 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7341349993 -20.7350947662 -20.7350947662 Force two-norm initial, final = 0.185052 9.77838e-08 Force max component initial, final = 0.165455 2.51583e-08 Final line search alpha, max atom move = 0.5 1.25792e-08 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97466 | 0.97466 | 0.97466 | 0.0 | 77.49 Neigh | 0.049269 | 0.049269 | 0.049269 | 0.0 | 3.92 Comm | 0.04495 | 0.04495 | 0.04495 | 0.0 | 3.57 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.04 Other | | 0.1883 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7788 ave 7788 max 7788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54508 ave 54508 max 54508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54508 Ave neighs/atom = 469.897 Neighbor list builds = 41 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 : 1608886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608886 -20.718118 -20.718118 65.816608 34.935748 -21.80623 184.32031 -20.718118 0 1608900 -20.719569 -20.719569 -3.576751 -1.7670747 4.2360803 -13.199259 -20.719569 0 1609000 -20.719901 -20.719901 -1.4297082 -3.2480404 0.29579002 -1.3368742 -20.719901 0 1609100 -20.719908 -20.719908 0.0072045699 0.12919074 -0.078183472 -0.029393561 -20.719908 0 1609200 -20.719908 -20.719908 -0.072451395 0.01117432 -0.040221728 -0.18830678 -20.719908 0 1609300 -20.719908 -20.719908 -0.156302 -0.046052834 -0.17782881 -0.24502434 -20.719908 0 1609400 -20.719908 -20.719908 -0.0011582718 -0.00052929623 -0.00097834106 -0.001967178 -20.719908 0 1609500 -20.719908 -20.719908 6.5527614e-05 7.1119796e-05 6.9957249e-05 5.5505797e-05 -20.719908 0 1609511 -20.719908 -20.719908 5.9735098e-05 4.9839273e-05 5.2151923e-05 7.7214097e-05 -20.719908 0 Loop time of 1.75572 on 1 procs for 625 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7181175904 -20.7199083625 -20.7199083625 Force two-norm initial, final = 0.24971 1.63102e-07 Force max component initial, final = 0.234504 9.82248e-08 Final line search alpha, max atom move = 1 9.82248e-08 Iterations, force evaluations = 625 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3873 | 1.3873 | 1.3873 | 0.0 | 79.02 Neigh | 0.13561 | 0.13561 | 0.13561 | 0.0 | 7.72 Comm | 0.069576 | 0.069576 | 0.069576 | 0.0 | 3.96 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.04 Other | | 0.1623 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54488 ave 54488 max 54488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54488 Ave neighs/atom = 469.724 Neighbor list builds = 33 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609511 -20.700447 -20.700447 75.853603 24.200357 -13.829012 217.18946 -20.700447 0 1609600 -20.70279 -20.70279 -7.1317799 -5.165408 -1.7453002 -14.484632 -20.70279 0 1609700 -20.702811 -20.702811 -0.57825967 -0.41002596 -0.82959852 -0.49515453 -20.702811 0 1609800 -20.702811 -20.702811 -0.034211311 0.13081621 0.51285268 -0.74630282 -20.702811 0 1609900 -20.702811 -20.702811 -0.053078833 0.028733203 -0.17604415 -0.011925546 -20.702811 0 1610000 -20.702811 -20.702811 0.00011519704 -0.00033158364 -0.00014879528 0.00082597005 -20.702811 0 1610100 -20.702811 -20.702811 4.4882552e-05 3.328887e-05 8.3063698e-05 1.829509e-05 -20.702811 0 1610200 -20.702811 -20.702811 1.0232918e-05 5.2550302e-05 -9.8405352e-06 -1.2011012e-05 -20.702811 0 1610221 -20.702811 -20.702811 2.8063954e-07 -1.2233879e-06 -8.9169276e-07 2.9569993e-06 -20.702811 0 Loop time of 1.41421 on 1 procs for 710 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7004474952 -20.7028112287 -20.7028112287 Force two-norm initial, final = 0.289673 1.91133e-08 Force max component initial, final = 0.276459 3.99372e-09 Final line search alpha, max atom move = 0.5 1.99686e-09 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1702 | 1.1702 | 1.1702 | 0.0 | 82.75 Neigh | 0.0486 | 0.0486 | 0.0486 | 0.0 | 3.44 Comm | 0.065428 | 0.065428 | 0.065428 | 0.0 | 4.63 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.06 Other | | 0.129 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54489 ave 54489 max 54489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54489 Ave neighs/atom = 469.733 Neighbor list builds = 47 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610221 -20.682984 -20.682984 78.058696 13.425628 -8.0837903 228.83425 -20.682984 0 1610300 -20.685487 -20.685487 0.64823568 2.0990272 -2.1911131 2.0367929 -20.685487 0 1610400 -20.685504 -20.685504 -0.022865947 0.73026248 -0.60588717 -0.19297315 -20.685504 0 1610500 -20.685505 -20.685505 -0.16438572 0.11590906 0.14117379 -0.75024001 -20.685505 0 1610600 -20.685505 -20.685505 0.00063370749 0.14466849 -0.11776767 -0.024999699 -20.685505 0 1610700 -20.685505 -20.685505 0.0017034856 0.0017902624 0.0014801638 0.0018400306 -20.685505 0 1610800 -20.685505 -20.685505 0.00010445117 0.00083504532 -0.00043971539 -8.1976421e-05 -20.685505 0 1610900 -20.685505 -20.685505 2.5763277e-05 9.8058374e-06 4.1598876e-05 2.5885117e-05 -20.685505 0 1611000 -20.685505 -20.685505 9.011602e-08 4.9114199e-07 -1.533584e-07 -6.7435523e-08 -20.685505 0 1611005 -20.685505 -20.685505 5.0720844e-08 6.9954383e-08 -2.9328985e-07 3.75498e-07 -20.685505 0 Loop time of 1.81299 on 1 procs for 784 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6829837272 -20.6855051468 -20.6855051468 Force two-norm initial, final = 0.303325 1.03698e-09 Force max component initial, final = 0.291453 4.78209e-10 Final line search alpha, max atom move = 1 4.78209e-10 Iterations, force evaluations = 784 1567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4816 | 1.4816 | 1.4816 | 0.0 | 81.72 Neigh | 0.062394 | 0.062394 | 0.062394 | 0.0 | 3.44 Comm | 0.065702 | 0.065702 | 0.065702 | 0.0 | 3.62 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.05 Other | | 0.2022 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54477 ave 54477 max 54477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54477 Ave neighs/atom = 469.629 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 : 1611005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611005 -20.666756 -20.666756 74.957296 5.1282316 -4.2159592 223.95962 -20.666756 0 1611100 -20.669105 -20.669105 -0.69445369 -2.180879 2.5799396 -2.4824217 -20.669105 0 1611200 -20.669119 -20.669119 -0.60751207 -0.39229176 -0.65919822 -0.77104624 -20.669119 0 1611300 -20.66912 -20.66912 -0.15416284 -0.34783922 -0.20107198 0.086422674 -20.66912 0 1611400 -20.66912 -20.66912 0.0057688142 0.031607467 0.001531643 -0.015832668 -20.66912 0 1611500 -20.66912 -20.66912 0.0017572258 0.0023400077 0.0090641267 -0.006132457 -20.66912 0 1611600 -20.66912 -20.66912 0.00038922409 -0.00092953543 0.001556855 0.00054035265 -20.66912 0 1611700 -20.66912 -20.66912 0.00019977034 -1.032216e-05 -1.4363732e-05 0.00062399691 -20.66912 0 1611711 -20.66912 -20.66912 1.1477091e-06 -3.2109104e-06 3.5297509e-06 3.1242869e-06 -20.66912 0 Loop time of 1.77097 on 1 procs for 706 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6667559157 -20.6691196897 -20.6691196897 Force two-norm initial, final = 0.296128 6.17858e-07 Force max component initial, final = 0.285423 1.43519e-07 Final line search alpha, max atom move = 0.5 7.17596e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4901 | 1.4901 | 1.4901 | 0.0 | 84.14 Neigh | 0.07765 | 0.07765 | 0.07765 | 0.0 | 4.38 Comm | 0.054379 | 0.054379 | 0.054379 | 0.0 | 3.07 Output | 0.0070846 | 0.0070846 | 0.0070846 | 0.0 | 0.40 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.05 Other | | 0.1409 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54444 ave 54444 max 54444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54444 Ave neighs/atom = 469.345 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 : 1611711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611711 -20.652246 -20.652246 67.885409 -1.4574866 -1.9355619 207.04928 -20.652246 0 1611800 -20.654261 -20.654261 -1.4468273 2.698572 -2.8526229 -4.1864311 -20.654261 0 1611900 -20.654264 -20.654264 0.099175181 -0.97661206 0.17220213 1.1019355 -20.654264 0 1612000 -20.654264 -20.654264 0.066555106 0.45152391 -0.15696259 -0.094895996 -20.654264 0 1612100 -20.654265 -20.654265 0.12140465 0.15903485 0.1197673 0.085411805 -20.654265 0 1612200 -20.654265 -20.654265 0.016426167 0.027038366 0.018440248 0.0037998885 -20.654265 0 1612300 -20.654265 -20.654265 0.002319008 0.0027713039 0.0040449351 0.00014078493 -20.654265 0 1612400 -20.654265 -20.654265 0.0030950178 0.0025422492 0.0046719103 0.0020708939 -20.654265 0 1612500 -20.654265 -20.654265 -0.00097211396 -0.00035761772 -0.00082274174 -0.0017359824 -20.654265 0 1612600 -20.654265 -20.654265 -1.9253397e-06 -4.6503073e-06 -3.4570146e-06 2.3313028e-06 -20.654265 0 1612700 -20.654265 -20.654265 -1.9464161e-07 -2.5171748e-08 -4.1434727e-07 -1.4440581e-07 -20.654265 0 Loop time of 1.60147 on 1 procs for 989 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6522455654 -20.6542646654 -20.6542646654 Force two-norm initial, final = 0.273615 6.65806e-10 Force max component initial, final = 0.264038 5.28676e-10 Final line search alpha, max atom move = 1 5.28676e-10 Iterations, force evaluations = 989 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3391 | 1.3391 | 1.3391 | 0.0 | 83.62 Neigh | 0.059869 | 0.059869 | 0.059869 | 0.0 | 3.74 Comm | 0.053914 | 0.053914 | 0.053914 | 0.0 | 3.37 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.06 Other | | 0.1473 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54403 ave 54403 max 54403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54403 Ave neighs/atom = 468.991 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 : 1612700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612700 -20.639594 -20.639594 60.163424 -4.8265115 -0.56222186 185.879 -20.639594 0 1612800 -20.641206 -20.641206 -1.1408498 -1.0616153 -4.9412186 2.5802846 -20.641206 0 1612900 -20.641214 -20.641214 -0.17933997 0.02589412 -0.16748542 -0.3964286 -20.641214 0 1613000 -20.641215 -20.641215 -0.044921125 -0.042692038 0.10053556 -0.1926069 -20.641215 0 1613100 -20.641215 -20.641215 0.0037313058 2.8814708e-07 -0.0028841527 0.014077782 -20.641215 0 1613200 -20.641215 -20.641215 -0.00081789955 -0.0040481217 -0.0040510689 0.005645492 -20.641215 0 1613300 -20.641215 -20.641215 -0.0026819569 -0.0045183997 -0.0037236661 0.00019619529 -20.641215 0 1613400 -20.641215 -20.641215 -0.0020527299 -0.0020965819 -0.0017285361 -0.0023330717 -20.641215 0 1613406 -20.641215 -20.641215 1.6878761e-06 -0.00018822393 0.0001881137 5.1738512e-06 -20.641215 0 Loop time of 1.20928 on 1 procs for 706 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6395939717 -20.6412146993 -20.6412146993 Force two-norm initial, final = 0.245567 6.60719e-07 Force max component initial, final = 0.237183 2.40326e-07 Final line search alpha, max atom move = 0.5 1.20163e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94784 | 0.94784 | 0.94784 | 0.0 | 78.38 Neigh | 0.073699 | 0.073699 | 0.073699 | 0.0 | 6.09 Comm | 0.040923 | 0.040923 | 0.040923 | 0.0 | 3.38 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.07 Other | | 0.1458 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54319 ave 54319 max 54319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54319 Ave neighs/atom = 468.267 Neighbor list builds = 57 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613406 -20.628787 -20.628787 51.738861 -7.1451246 -0.012339208 162.37405 -20.628787 0 1613500 -20.630021 -20.630021 -0.64986154 -0.23732368 -0.6307558 -1.0815052 -20.630021 0 1613600 -20.630025 -20.630025 -0.076301126 0.19026187 -0.13548166 -0.28368359 -20.630025 0 1613700 -20.630025 -20.630025 0.019589375 0.018736481 0.053210927 -0.013179283 -20.630025 0 1613800 -20.630025 -20.630025 0.0051740693 0.0036478094 0.0095854351 0.0022889635 -20.630025 0 1613900 -20.630025 -20.630025 -0.0041656111 -0.0046850686 -0.0038960028 -0.003915762 -20.630025 0 1614000 -20.630025 -20.630025 0.0020646681 0.0025650064 0.00050989341 0.0031191046 -20.630025 0 1614100 -20.630025 -20.630025 -0.0011911331 -0.00033028938 -0.00085674505 -0.0023863649 -20.630025 0 1614112 -20.630025 -20.630025 -1.2960442e-06 2.4297279e-05 -3.8104548e-05 9.9191364e-06 -20.630025 0 Loop time of 1.60687 on 1 procs for 706 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6287871392 -20.6300253622 -20.6300253622 Force two-norm initial, final = 0.214517 5.4452e-07 Force max component initial, final = 0.207304 1.21985e-07 Final line search alpha, max atom move = 0.5 6.09924e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3178 | 1.3178 | 1.3178 | 0.0 | 82.01 Neigh | 0.02288 | 0.02288 | 0.02288 | 0.0 | 1.42 Comm | 0.039579 | 0.039579 | 0.039579 | 0.0 | 2.46 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.05 Other | | 0.2257 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54278 ave 54278 max 54278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54278 Ave neighs/atom = 467.914 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 : 1614112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614112 -20.619758 -20.619758 42.860299 -8.3492226 0.1829574 136.74716 -20.619758 0 1614200 -20.620647 -20.620647 -0.50984055 -1.075213 -0.13430142 -0.32000719 -20.620647 0 1614300 -20.62065 -20.62065 0.087057323 0.095433889 0.095480805 0.070257275 -20.62065 0 1614400 -20.62065 -20.62065 -0.0056179811 0.0052050273 -0.098655231 0.07659626 -20.62065 0 1614467 -20.62065 -20.62065 6.8831211e-07 -1.2686191e-05 1.7129326e-05 -2.3781983e-06 -20.62065 0 Loop time of 0.908281 on 1 procs for 355 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.619758483 -20.6206498924 -20.6206498924 Force two-norm initial, final = 0.180814 3.62829e-07 Force max component initial, final = 0.174673 7.63237e-08 Final line search alpha, max atom move = 0.5 3.81619e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78909 | 0.78909 | 0.78909 | 0.0 | 86.88 Neigh | 0.027801 | 0.027801 | 0.027801 | 0.0 | 3.06 Comm | 0.020991 | 0.020991 | 0.020991 | 0.0 | 2.31 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.04 Other | | 0.06987 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54274 ave 54274 max 54274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54274 Ave neighs/atom = 467.879 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 : 1614467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614467 -20.612393 -20.612393 34.808367 -8.2691931 0.53111161 112.16318 -20.612393 0 1614500 -20.612961 -20.612961 1.5668447 1.6886505 1.088867 1.9230165 -20.612961 0 1614600 -20.613 -20.613 0.50667152 0.7600335 -0.01625271 0.77623378 -20.613 0 1614700 -20.613001 -20.613001 -0.07075187 -0.29975397 0.0068458482 0.080652511 -20.613001 0 1614800 -20.613001 -20.613001 -0.0084727813 0.2345708 -0.041630349 -0.21835879 -20.613001 0 1614900 -20.613001 -20.613001 -0.0010766722 -0.027697725 0.018042575 0.0064251328 -20.613001 0 1615000 -20.613001 -20.613001 0.021894319 0.031057302 0.013619282 0.021006373 -20.613001 0 1615100 -20.613001 -20.613001 -0.0015936043 0.0024555236 -0.0030699716 -0.0041663649 -20.613001 0 1615200 -20.613001 -20.613001 0.00031736186 0.00024766543 0.00019812617 0.00050629399 -20.613001 0 1615300 -20.613001 -20.613001 -0.00098735476 -0.0012873751 -0.0010826083 -0.00059208087 -20.613001 0 1615400 -20.613001 -20.613001 2.0083292e-05 3.1506328e-05 2.9833414e-05 -1.0898657e-06 -20.613001 0 1615500 -20.613001 -20.613001 4.4086606e-07 -1.4367484e-06 -7.5550076e-08 2.8348967e-06 -20.613001 0 1615587 -20.613001 -20.613001 2.3201507e-07 5.2861707e-07 1.7554353e-07 -8.1153854e-09 -20.613001 0 Loop time of 3.08097 on 1 procs for 1120 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6123930532 -20.6130010793 -20.6130010793 Force two-norm initial, final = 0.148404 8.01282e-10 Force max component initial, final = 0.143332 6.75777e-10 Final line search alpha, max atom move = 1 6.75777e-10 Iterations, force evaluations = 1120 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.563 | 2.563 | 2.563 | 0.0 | 83.19 Neigh | 0.035364 | 0.035364 | 0.035364 | 0.0 | 1.15 Comm | 0.10724 | 0.10724 | 0.10724 | 0.0 | 3.48 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0013049 | 0.0013049 | 0.0013049 | 0.0 | 0.04 Other | | 0.3738 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54223 ave 54223 max 54223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54223 Ave neighs/atom = 467.44 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 : 1615587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615587 -20.606605 -20.606605 27.109071 -7.5053431 0.75202808 88.080528 -20.606605 0 1615600 -20.606911 -20.606911 8.3309691 5.6180204 3.2138358 16.161051 -20.606911 0 1615700 -20.606984 -20.606984 0.5833486 0.81774434 0.52312783 0.40917364 -20.606984 0 1615800 -20.606986 -20.606986 0.24937804 0.39743447 0.38708825 -0.036388616 -20.606986 0 1615900 -20.606987 -20.606987 0.28840092 0.38624606 0.34846957 0.13048713 -20.606987 0 1616000 -20.606987 -20.606987 -0.11613867 -0.18468652 -0.044676748 -0.11905273 -20.606987 0 1616096 -20.606987 -20.606987 -0.00014228843 1.7694385e-05 -5.9754369e-05 -0.00038480529 -20.606987 0 Loop time of 1.6479 on 1 procs for 509 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6066045103 -20.6069869327 -20.6069869327 Force two-norm initial, final = 0.11665 1.07623e-06 Force max component initial, final = 0.112597 4.91915e-07 Final line search alpha, max atom move = 0.5 2.45957e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3891 | 1.3891 | 1.3891 | 0.0 | 84.29 Neigh | 0.02126 | 0.02126 | 0.02126 | 0.0 | 1.29 Comm | 0.045987 | 0.045987 | 0.045987 | 0.0 | 2.79 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.04 Other | | 0.1908 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54172 ave 54172 max 54172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54172 Ave neighs/atom = 467 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 : 1616096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616096 -20.602311 -20.602311 20.09128 -5.4570384 0.47725533 65.253624 -20.602311 0 1616100 -20.602364 -20.602364 -51.035452 -79.767105 -81.157117 7.8178654 -20.602364 0 1616200 -20.602524 -20.602524 -0.28136708 0.87313281 -2.3458285 0.62859445 -20.602524 0 1616300 -20.602525 -20.602525 0.066196194 -0.011622438 -0.64723672 0.85744774 -20.602525 0 1616400 -20.602525 -20.602525 0.012566189 -0.14397143 -0.012035622 0.19370562 -20.602525 0 1616500 -20.602525 -20.602525 -0.10407616 -0.14110981 -0.17365456 0.0025358752 -20.602525 0 1616600 -20.602525 -20.602525 -0.00054887159 -0.0004192178 -0.018996953 0.017769556 -20.602525 0 1616700 -20.602525 -20.602525 0.015342676 0.0076648761 0.021934558 0.016428595 -20.602525 0 1616800 -20.602525 -20.602525 -1.955495e-05 -0.0078534722 0.0097016163 -0.0019068089 -20.602525 0 1616824 -20.602525 -20.602525 4.5573282e-06 8.7022154e-05 0.00010033227 -0.00017368244 -20.602525 0 Loop time of 2.25566 on 1 procs for 728 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6023110229 -20.6025249885 -20.6025249885 Force two-norm initial, final = 0.0864098 1.47615e-06 Force max component initial, final = 0.0834404 3.8385e-07 Final line search alpha, max atom move = 0.5 1.91925e-07 Iterations, force evaluations = 728 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8666 | 1.8666 | 1.8666 | 0.0 | 82.75 Neigh | 0.062849 | 0.062849 | 0.062849 | 0.0 | 2.79 Comm | 0.098656 | 0.098656 | 0.098656 | 0.0 | 4.37 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.04 Other | | 0.2265 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54158 ave 54158 max 54158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54158 Ave neighs/atom = 466.879 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 : 1616824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616824 -20.599452 -20.599452 12.788455 -4.3530935 -0.14323622 42.861695 -20.599452 0 1616900 -20.599543 -20.599543 1.228263 2.1059245 0.8964625 0.68240209 -20.599543 0 1617000 -20.599546 -20.599546 -0.25193345 -0.4934773 -0.081105244 -0.1812178 -20.599546 0 1617100 -20.599547 -20.599547 -0.12439314 0.31079059 -0.11247045 -0.57149957 -20.599547 0 1617200 -20.599548 -20.599548 -0.016725945 -0.014503963 -0.12864541 0.092971543 -20.599548 0 1617300 -20.599548 -20.599548 -0.0043852422 0.019481353 -0.031131641 -0.0015054377 -20.599548 0 1617400 -20.599548 -20.599548 -0.01144679 -0.013480234 0.0042712474 -0.025131383 -20.599548 0 1617500 -20.599548 -20.599548 0.0014669318 0.002269588 0.00025101249 0.0018801949 -20.599548 0 1617600 -20.599548 -20.599548 0.00010724861 -0.00050932224 0.00012352709 0.00070754099 -20.599548 0 1617700 -20.599548 -20.599548 0.00034111278 0.00042806504 0.00029058913 0.00030468417 -20.599548 0 1617800 -20.599548 -20.599548 7.7197988e-05 6.6461135e-05 0.00010154952 6.3583307e-05 -20.599548 0 1617900 -20.599548 -20.599548 2.5221181e-05 7.7094455e-05 2.1452586e-06 -3.5761708e-06 -20.599548 0 1618000 -20.599548 -20.599548 4.0266628e-06 -6.7706685e-07 1.4470364e-05 -1.713309e-06 -20.599548 0 1618093 -20.599548 -20.599548 -5.1763102e-08 -1.6242212e-08 -5.0778122e-08 -8.8268974e-08 -20.599548 0 Loop time of 3.7319 on 1 procs for 1269 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.5994520371 -20.5995478323 -20.5995478323 Force two-norm initial, final = 0.0568865 1.83592e-10 Force max component initial, final = 0.0548196 1.12895e-10 Final line search alpha, max atom move = 1 1.12895e-10 Iterations, force evaluations = 1269 2535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1062 | 3.1062 | 3.1062 | 0.0 | 83.23 Neigh | 0.034321 | 0.034321 | 0.034321 | 0.0 | 0.92 Comm | 0.16772 | 0.16772 | 0.16772 | 0.0 | 4.49 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.01 Modify | 0.0014193 | 0.0014193 | 0.0014193 | 0.0 | 0.04 Other | | 0.422 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54194 ave 54194 max 54194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54194 Ave neighs/atom = 467.19 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 : 1618093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618093 -20.597988 -20.597988 6.7730649 -1.5729383 -0.17364511 22.065778 -20.597988 0 1618100 -20.598006 -20.598006 0.78982223 0.24513144 0.27758838 1.8467469 -20.598006 0 1618200 -20.598015 -20.598015 0.12179371 0.28893902 -0.19360085 0.27004297 -20.598015 0 1618300 -20.598015 -20.598015 -0.017026629 -0.026047136 -0.01191319 -0.01311956 -20.598015 0 1618400 -20.598015 -20.598015 7.8844309e-05 2.9749988e-05 -1.6995487e-05 0.00022377843 -20.598015 0 1618423 -20.598015 -20.598015 0.00019115227 5.2917998e-05 0.00046798021 5.2558588e-05 -20.598015 0 Loop time of 1.06575 on 1 procs for 330 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.5979881971 -20.5980151003 -20.5980151003 Force two-norm initial, final = 0.0292521 6.82887e-07 Force max component initial, final = 0.0282259 5.98669e-07 Final line search alpha, max atom move = 1 5.98669e-07 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89125 | 0.89125 | 0.89125 | 0.0 | 83.63 Neigh | 0.0061855 | 0.0061855 | 0.0061855 | 0.0 | 0.58 Comm | 0.048579 | 0.048579 | 0.048579 | 0.0 | 4.56 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.04 Other | | 0.1192 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54139 ave 54139 max 54139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54139 Ave neighs/atom = 466.716 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 : 1618423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618423 -20.597892 -20.597892 0.67799153 0.25335899 -0.10774051 1.8883561 -20.597892 0 1618500 -20.597894 -20.597894 0.020650497 -0.037126002 0.062907081 0.036170412 -20.597894 0 1618600 -20.597894 -20.597894 0.0039738522 0.0048487818 0.003758997 0.0033137777 -20.597894 0 1618700 -20.597894 -20.597894 0.00083150632 0.0012299815 -0.00061022958 0.001874767 -20.597894 0 1618800 -20.597894 -20.597894 -7.5233422e-06 0.00080174426 -0.00054380955 -0.00028050474 -20.597894 0 1618900 -20.597894 -20.597894 -0.00017490173 -7.6923167e-05 -0.00026561396 -0.00018216807 -20.597894 0 1619000 -20.597894 -20.597894 -1.7747899e-08 2.1878884e-07 -3.2592604e-07 5.389351e-08 -20.597894 0 1619076 -20.597894 -20.597894 1.7341557e-09 -9.1177001e-09 6.7218024e-09 7.5983649e-09 -20.597894 0 Loop time of 0.985663 on 1 procs for 653 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 = -20.5978921882 -20.5978940237 -20.5978940237 Force two-norm initial, final = 0.00310657 1.7508e-11 Force max component initial, final = 0.00241571 1.16641e-11 Final line search alpha, max atom move = 1 1.16641e-11 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84466 | 0.84466 | 0.84466 | 0.0 | 85.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03351 | 0.03351 | 0.03351 | 0.0 | 3.40 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.07 Other | | 0.1067 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54144 ave 54144 max 54144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54144 Ave neighs/atom = 466.759 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 : 1619076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619076 -20.599159 -20.599159 -5.5042932 1.6125562 -0.1340542 -17.991382 -20.599159 0 1619100 -20.599176 -20.599176 0.41381952 0.5892666 -0.69342846 1.3456204 -20.599176 0 1619200 -20.599178 -20.599178 -0.024014818 0.05044006 0.054696961 -0.17718147 -20.599178 0 1619300 -20.599178 -20.599178 -0.028552826 -0.016137629 -0.017361012 -0.052159838 -20.599178 0 1619400 -20.599178 -20.599178 -0.0088749036 -0.015433873 -0.023844101 0.012653263 -20.599178 0 1619500 -20.599178 -20.599178 -0.0026949032 0.0090768506 -0.0065650323 -0.010596528 -20.599178 0 1619600 -20.599178 -20.599178 -0.00015948273 0.0011254646 -0.0011663808 -0.00043753201 -20.599178 0 1619649 -20.599178 -20.599178 0.00024950666 0.00053337269 0.0001401179 7.5029376e-05 -20.599178 0 Loop time of 0.945947 on 1 procs for 573 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.599158725 -20.5991777456 -20.5991777456 Force two-norm initial, final = 0.0238955 7.42057e-07 Force max component initial, final = 0.023016 6.82286e-07 Final line search alpha, max atom move = 1 6.82286e-07 Iterations, force evaluations = 573 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79446 | 0.79446 | 0.79446 | 0.0 | 83.99 Neigh | 0.0054021 | 0.0054021 | 0.0054021 | 0.0 | 0.57 Comm | 0.030638 | 0.030638 | 0.030638 | 0.0 | 3.24 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.07 Other | | 0.1147 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54173 ave 54173 max 54173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54173 Ave neighs/atom = 467.009 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619649 -20.601812 -20.601812 -11.260746 3.5118665 -0.10934263 -37.184762 -20.601812 0 1619700 -20.601888 -20.601888 -0.18289853 0.23242944 -1.2307487 0.44962367 -20.601888 0 1619800 -20.60189 -20.60189 -0.083813898 -0.27410481 0.019790191 0.0028729281 -20.60189 0 1619900 -20.60189 -20.60189 -0.045439332 0.0024347623 -0.092520362 -0.046232397 -20.60189 0 1620000 -20.60189 -20.60189 -0.03182731 -0.031806766 -0.036189258 -0.027485907 -20.60189 0 1620100 -20.60189 -20.60189 0.01263816 0.014776755 0.013665515 0.0094722108 -20.60189 0 1620195 -20.60189 -20.60189 -0.00014332874 2.7001858e-06 -5.489936e-05 -0.00037778706 -20.60189 0 Loop time of 0.915614 on 1 procs for 546 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6018119737 -20.601889686 -20.601889686 Force two-norm initial, final = 0.0493142 6.03156e-07 Force max component initial, final = 0.0475666 4.83262e-07 Final line search alpha, max atom move = 1 4.83262e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77537 | 0.77537 | 0.77537 | 0.0 | 84.68 Neigh | 0.005914 | 0.005914 | 0.005914 | 0.0 | 0.65 Comm | 0.029791 | 0.029791 | 0.029791 | 0.0 | 3.25 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.06 Other | | 0.1039 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54170 ave 54170 max 54170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54170 Ave neighs/atom = 466.983 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 : 1620195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620195 -20.6059 -20.6059 -17.837176 4.3063826 -0.79376024 -57.02415 -20.6059 0 1620200 -20.606016 -20.606016 -22.494137 -15.546668 -16.730258 -35.205484 -20.606016 0 1620300 -20.606081 -20.606081 -0.061039679 -0.13583449 0.29145249 -0.33873704 -20.606081 0 1620400 -20.606081 -20.606081 0.37582275 0.43908273 0.23176298 0.45662253 -20.606081 0 1620500 -20.606081 -20.606081 0.029571926 -0.028914754 0.038555146 0.079075385 -20.606081 0 1620600 -20.606081 -20.606081 0.0028956695 0.014285161 0.0018240207 -0.0074221732 -20.606081 0 1620700 -20.606081 -20.606081 -2.7944706e-06 0.0002920318 6.6464318e-06 -0.00030706165 -20.606081 0 1620784 -20.606081 -20.606081 -8.1470038e-07 -1.0661205e-05 1.1902638e-05 -3.6855345e-06 -20.606081 0 Loop time of 1.26035 on 1 procs for 589 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6059000849 -20.6060807079 -20.6060807079 Force two-norm initial, final = 0.0754343 3.19523e-08 Force max component initial, final = 0.0729354 1.5221e-08 Final line search alpha, max atom move = 1 1.5221e-08 Iterations, force evaluations = 589 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1068 | 1.1068 | 1.1068 | 0.0 | 87.82 Neigh | 0.017072 | 0.017072 | 0.017072 | 0.0 | 1.35 Comm | 0.031073 | 0.031073 | 0.031073 | 0.0 | 2.47 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.05 Other | | 0.1047 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54200 ave 54200 max 54200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54200 Ave neighs/atom = 467.241 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 : 1620784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620784 -20.611481 -20.611481 -23.432801 5.8868685 -0.66816857 -75.517102 -20.611481 0 1620800 -20.611755 -20.611755 -2.3408547 -0.40969882 -3.1718386 -3.4410266 -20.611755 0 1620900 -20.611806 -20.611806 0.033646257 -0.13713621 0.25705496 -0.018979984 -20.611806 0 1621000 -20.611806 -20.611806 -0.014212654 0.026588274 -0.025328393 -0.043897842 -20.611806 0 1621100 -20.611806 -20.611806 0.00058438579 0.0017171729 -0.0033940568 0.0034300413 -20.611806 0 1621139 -20.611806 -20.611806 -1.3113896e-07 -3.2415396e-07 -4.9589119e-06 4.889649e-06 -20.611806 0 Loop time of 0.542477 on 1 procs for 355 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 = -20.6114812816 -20.6118058018 -20.6118058018 Force two-norm initial, final = 0.0999406 1.13676e-07 Force max component initial, final = 0.0965682 3.12276e-08 Final line search alpha, max atom move = 0.5 1.56138e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44304 | 0.44304 | 0.44304 | 0.0 | 81.67 Neigh | 0.024508 | 0.024508 | 0.024508 | 0.0 | 4.52 Comm | 0.020195 | 0.020195 | 0.020195 | 0.0 | 3.72 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.07 Other | | 0.05426 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54209 ave 54209 max 54209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54209 Ave neighs/atom = 467.319 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 : 1621139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621139 -20.618635 -20.618635 -29.466049 6.5396914 -0.44463567 -94.493202 -20.618635 0 1621200 -20.619129 -20.619129 -1.6923262 -2.2956933 -0.96406174 -1.8172235 -20.619129 0 1621300 -20.619147 -20.619147 -1.1391943 -1.215731 -1.1013222 -1.1005297 -20.619147 0 1621400 -20.61915 -20.61915 -1.0328338 -1.6013916 -0.17090007 -1.3262097 -20.61915 0 1621500 -20.61915 -20.61915 0.11493474 -0.027538361 0.30905246 0.063290117 -20.61915 0 1621600 -20.61915 -20.61915 9.3962142e-05 -6.4164454e-05 2.2924332e-05 0.00032312655 -20.61915 0 1621700 -20.61915 -20.61915 -2.7696848e-05 -2.7938281e-05 -2.392119e-05 -3.1231072e-05 -20.61915 0 1621800 -20.61915 -20.61915 3.3494748e-06 3.5845549e-06 4.2501502e-06 2.2137194e-06 -20.61915 0 1621867 -20.61915 -20.61915 -4.9241404e-09 -4.2106021e-08 -1.0690466e-08 3.8024066e-08 -20.61915 0 Loop time of 1.08136 on 1 procs for 728 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6186348675 -20.6191501304 -20.6191501304 Force two-norm initial, final = 0.124957 1.22861e-10 Force max component initial, final = 0.120801 5.38082e-11 Final line search alpha, max atom move = 0.5 2.69041e-11 Iterations, force evaluations = 728 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88813 | 0.88813 | 0.88813 | 0.0 | 82.13 Neigh | 0.029635 | 0.029635 | 0.029635 | 0.0 | 2.74 Comm | 0.03878 | 0.03878 | 0.03878 | 0.0 | 3.59 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.07 Other | | 0.1239 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54220 ave 54220 max 54220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54220 Ave neighs/atom = 467.414 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 : 1621867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621867 -20.627452 -20.627452 -35.414675 6.7623809 -0.13851007 -112.8679 -20.627452 0 1621900 -20.628142 -20.628142 0.39959993 0.81103037 0.29727141 0.090498 -20.628142 0 1622000 -20.628202 -20.628202 0.34329556 0.24589582 0.26775376 0.51623712 -20.628202 0 1622100 -20.628202 -20.628202 0.12241003 -0.1618413 0.26439388 0.2646775 -20.628202 0 1622200 -20.628203 -20.628203 0.15106452 0.074047426 0.35836731 0.020778821 -20.628203 0 1622300 -20.628203 -20.628203 0.0010568997 0.0013937025 0.0012000618 0.00057693494 -20.628203 0 1622304 -20.628203 -20.628203 -6.2653961e-05 -0.00011669866 0.00018165238 -0.0002529156 -20.628203 0 Loop time of 0.929757 on 1 procs for 437 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6274517706 -20.6282026066 -20.6282026066 Force two-norm initial, final = 0.14919 1.59446e-06 Force max component initial, final = 0.144241 3.23217e-07 Final line search alpha, max atom move = 1 3.23217e-07 Iterations, force evaluations = 437 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76661 | 0.76661 | 0.76661 | 0.0 | 82.45 Neigh | 0.035314 | 0.035314 | 0.035314 | 0.0 | 3.80 Comm | 0.024956 | 0.024956 | 0.024956 | 0.0 | 2.68 Output | 0.0040429 | 0.0040429 | 0.0040429 | 0.0 | 0.43 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.05 Other | | 0.09837 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54240 ave 54240 max 54240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54240 Ave neighs/atom = 467.586 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 : 1622304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622304 -20.63802 -20.63802 -41.565011 6.0687029 -0.044630299 -130.71911 -20.63802 0 1622400 -20.639048 -20.639048 -1.4526407 1.1897148 -1.0885782 -4.4590586 -20.639048 0 1622500 -20.639051 -20.639051 -0.088128825 -0.10792025 -0.098932224 -0.057533998 -20.639051 0 1622600 -20.639051 -20.639051 -0.0086616535 -0.023983632 0.029526354 -0.031527682 -20.639051 0 1622700 -20.639051 -20.639051 -0.00052663225 0.0019673361 -0.0016951311 -0.0018521018 -20.639051 0 1622800 -20.639051 -20.639051 -2.3384268e-05 -2.311357e-05 -1.2924831e-05 -3.4114402e-05 -20.639051 0 1622900 -20.639051 -20.639051 -3.0491498e-07 -2.5976923e-07 4.995863e-08 -7.0493434e-07 -20.639051 0 1623000 -20.639051 -20.639051 -2.0823524e-10 -2.0659313e-10 -1.4329096e-10 -2.7482161e-10 -20.639051 0 1623046 -20.639051 -20.639051 1.1091471e-09 -2.9572295e-09 3.1390939e-09 3.1455767e-09 -20.639051 0 Loop time of 1.47081 on 1 procs for 742 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6380204668 -20.6390514376 -20.6390514376 Force two-norm initial, final = 0.172706 6.95628e-12 Force max component initial, final = 0.166985 4.0183e-12 Final line search alpha, max atom move = 1 4.0183e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1955 | 1.1955 | 1.1955 | 0.0 | 81.28 Neigh | 0.04764 | 0.04764 | 0.04764 | 0.0 | 3.24 Comm | 0.059512 | 0.059512 | 0.059512 | 0.0 | 4.05 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.06 Other | | 0.1672 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54260 ave 54260 max 54260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54260 Ave neighs/atom = 467.759 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 : 1623046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623046 -20.650407 -20.650407 -47.728993 4.3619542 0.32833799 -147.87727 -20.650407 0 1623100 -20.651695 -20.651695 -5.8006481 -7.3564328 -4.8504066 -5.195105 -20.651695 0 1623200 -20.651752 -20.651752 -0.029468945 0.012730069 -0.19823213 0.09709523 -20.651752 0 1623300 -20.651752 -20.651752 -0.061505366 0.1182111 -0.15845932 -0.14426788 -20.651752 0 1623400 -20.651752 -20.651752 -0.0097310871 -0.0020210196 -0.016136244 -0.011035998 -20.651752 0 1623500 -20.651752 -20.651752 -0.0037211691 -0.0046218428 -0.0027352773 -0.0038063872 -20.651752 0 1623565 -20.651752 -20.651752 0.0069656436 0.0072163646 0.011403133 0.0022774326 -20.651752 0 Loop time of 0.864024 on 1 procs for 519 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 = -20.6504069091 -20.6517522022 -20.6517522022 Force two-norm initial, final = 0.195281 1.75597e-05 Force max component initial, final = 0.188813 1.45528e-05 Final line search alpha, max atom move = 1 1.45528e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68103 | 0.68103 | 0.68103 | 0.0 | 78.82 Neigh | 0.060017 | 0.060017 | 0.060017 | 0.0 | 6.95 Comm | 0.03461 | 0.03461 | 0.03461 | 0.0 | 4.01 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.07 Other | | 0.0876 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54272 ave 54272 max 54272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54272 Ave neighs/atom = 467.862 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 : 1623565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623565 -20.664595 -20.664595 -53.538164 1.2966124 1.1717995 -163.0829 -20.664595 0 1623600 -20.666135 -20.666135 2.6426843 1.7021787 3.8862763 2.3395979 -20.666135 0 1623700 -20.666264 -20.666264 -1.4686565 -0.30738379 -2.1596411 -1.9389445 -20.666264 0 1623800 -20.666265 -20.666265 -0.23235654 -0.11684789 -0.52060224 -0.059619487 -20.666265 0 1623900 -20.666265 -20.666265 -0.083492889 -0.19754024 0.016723369 -0.069661798 -20.666265 0 1624000 -20.666265 -20.666265 -0.026463769 0.010489246 -0.048101664 -0.04177889 -20.666265 0 1624100 -20.666265 -20.666265 -0.0035923042 -0.012337038 0.0034736454 -0.0019135198 -20.666265 0 1624200 -20.666265 -20.666265 0.00073006269 -0.00076875579 -0.015859214 0.018818157 -20.666265 0 1624300 -20.666265 -20.666265 -0.027052838 -0.037010642 -0.043577564 -0.00057030831 -20.666265 0 1624400 -20.666265 -20.666265 -0.0094166988 -0.0054694117 -0.0028928266 -0.019887858 -20.666265 0 1624500 -20.666265 -20.666265 0.00039742197 0.0012037507 0.00099972916 -0.001011214 -20.666265 0 1624600 -20.666265 -20.666265 0.00071386563 0.00068460119 0.000697167 0.00075982871 -20.666265 0 1624622 -20.666265 -20.666265 -7.0868016e-07 -4.0633082e-05 4.2130667e-05 -3.6236259e-06 -20.666265 0 Loop time of 1.93957 on 1 procs for 1057 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.664594707 -20.6662651217 -20.6662651217 Force two-norm initial, final = 0.215331 3.35547e-07 Force max component initial, final = 0.208115 6.31426e-08 Final line search alpha, max atom move = 0.5 3.15713e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6241 | 1.6241 | 1.6241 | 0.0 | 83.74 Neigh | 0.042105 | 0.042105 | 0.042105 | 0.0 | 2.17 Comm | 0.065932 | 0.065932 | 0.065932 | 0.0 | 3.40 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0012202 | 0.0012202 | 0.0012202 | 0.0 | 0.06 Other | | 0.2059 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54310 ave 54310 max 54310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54310 Ave neighs/atom = 468.19 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 : 1624622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624622 -20.680417 -20.680417 -58.038692 -3.0990973 2.692408 -173.70939 -20.680417 0 1624700 -20.682321 -20.682321 -2.8329043 -6.7465177 5.2727567 -7.024952 -20.682321 0 1624800 -20.682363 -20.682363 0.37107944 1.3753454 5.8036993 -6.0658064 -20.682363 0 1624900 -20.682369 -20.682369 -0.16778195 -0.36315127 0.069758643 -0.20995323 -20.682369 0 1625000 -20.682369 -20.682369 -0.18343156 -0.18035154 -0.17118197 -0.19876117 -20.682369 0 1625100 -20.682369 -20.682369 0.0034551004 -0.00072591859 0.017872115 -0.0067808952 -20.682369 0 1625200 -20.682369 -20.682369 -0.00044012261 0.0053346129 -0.0013597763 -0.0052952043 -20.682369 0 1625300 -20.682369 -20.682369 2.8458794e-05 -9.4775921e-06 2.0801498e-05 7.4052477e-05 -20.682369 0 1625303 -20.682369 -20.682369 0.00051150635 0.00053750767 0.00022602744 0.00077098396 -20.682369 0 Loop time of 1.50917 on 1 procs for 681 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6804173747 -20.6823689829 -20.6823689829 Force two-norm initial, final = 0.229562 1.24365e-06 Force max component initial, final = 0.221545 9.83345e-07 Final line search alpha, max atom move = 1 9.83345e-07 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2467 | 1.2467 | 1.2467 | 0.0 | 82.61 Neigh | 0.062806 | 0.062806 | 0.062806 | 0.0 | 4.16 Comm | 0.07602 | 0.07602 | 0.07602 | 0.0 | 5.04 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.05 Other | | 0.1227 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54421 ave 54421 max 54421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54421 Ave neighs/atom = 469.147 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 : 1625303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625303 -20.697407 -20.697407 -61.014585 -9.2076578 5.1767117 -179.01281 -20.697407 0 1625400 -20.699508 -20.699508 -2.6069429 -1.5938227 -5.0137723 -1.2132335 -20.699508 0 1625500 -20.699523 -20.699523 0.34916431 -0.15080927 0.13907469 1.0592275 -20.699523 0 1625600 -20.699523 -20.699523 0.0004940079 0.008846318 -0.012143887 0.0047795928 -20.699523 0 1625700 -20.699523 -20.699523 0.0021832922 -0.0027502012 -0.028530823 0.037830901 -20.699523 0 1625800 -20.699523 -20.699523 0.0034821179 0.0066344013 -0.0028874279 0.0066993803 -20.699523 0 1625900 -20.699523 -20.699523 0.00055854414 0.0062499816 -0.003873608 -0.00070074117 -20.699523 0 1626000 -20.699523 -20.699523 0.00021732797 0.0012198546 -0.00036131855 -0.00020655212 -20.699523 0 1626100 -20.699523 -20.699523 3.4775613e-05 2.818014e-05 2.3506595e-05 5.2640104e-05 -20.699523 0 1626200 -20.699523 -20.699523 9.0745755e-06 3.7220933e-06 4.8300143e-06 1.8671619e-05 -20.699523 0 1626300 -20.699523 -20.699523 -1.9441962e-09 -8.4761287e-09 -9.0699166e-09 1.1713457e-08 -20.699523 0 1626400 -20.699523 -20.699523 4.4126356e-09 1.3290771e-08 2.9085938e-09 -2.9614582e-09 -20.699523 0 1626435 -20.699523 -20.699523 -4.7030584e-10 -6.1648821e-10 -3.6176147e-10 -4.3266785e-10 -20.699523 0 Loop time of 2.15041 on 1 procs for 1132 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6974070949 -20.6995229563 -20.6995229563 Force two-norm initial, final = 0.236997 1.84576e-12 Force max component initial, final = 0.228166 7.85175e-13 Final line search alpha, max atom move = 1 7.85175e-13 Iterations, force evaluations = 1132 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.835 | 1.835 | 1.835 | 0.0 | 85.33 Neigh | 0.05273 | 0.05273 | 0.05273 | 0.0 | 2.45 Comm | 0.066866 | 0.066866 | 0.066866 | 0.0 | 3.11 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.01 Modify | 0.0013189 | 0.0013189 | 0.0013189 | 0.0 | 0.06 Other | | 0.1942 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54457 ave 54457 max 54457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54457 Ave neighs/atom = 469.457 Neighbor list builds = 47 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626435 -20.714651 -20.714651 -60.451596 -16.824664 9.644952 -174.17508 -20.714651 0 1626500 -20.716645 -20.716645 -16.158225 -11.813674 -31.326369 -5.3346327 -20.716645 0 1626600 -20.716697 -20.716697 -0.43726535 -0.49326475 -0.50662416 -0.31190714 -20.716697 0 1626700 -20.716697 -20.716697 0.39755433 0.35722628 0.3559346 0.47950211 -20.716697 0 1626800 -20.716697 -20.716697 0.020126127 0.043469294 0.039193273 -0.022284185 -20.716697 0 1626900 -20.716697 -20.716697 -0.003519779 -0.0034637408 -0.0043723582 -0.0027232379 -20.716697 0 1627000 -20.716697 -20.716697 -3.9282874e-05 -0.0002182935 -0.00032229918 0.00042274406 -20.716697 0 1627100 -20.716697 -20.716697 0.00030635108 0.0002004881 0.00026524542 0.00045331972 -20.716697 0 1627170 -20.716697 -20.716697 -1.0054778e-05 4.2050407e-05 8.4067967e-06 -8.0621538e-05 -20.716697 0 Loop time of 1.66071 on 1 procs for 735 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7146507236 -20.7166970707 -20.7166970707 Force two-norm initial, final = 0.231697 2.26555e-07 Force max component initial, final = 0.22186 1.02704e-07 Final line search alpha, max atom move = 1 1.02704e-07 Iterations, force evaluations = 735 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3888 | 1.3888 | 1.3888 | 0.0 | 83.63 Neigh | 0.057967 | 0.057967 | 0.057967 | 0.0 | 3.49 Comm | 0.045985 | 0.045985 | 0.045985 | 0.0 | 2.77 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.05 Other | | 0.1669 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54482 ave 54482 max 54482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54482 Ave neighs/atom = 469.672 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 : 1627170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627170 -20.730639 -20.730639 -54.95753 -25.800661 16.115951 -155.18788 -20.730639 0 1627200 -20.732119 -20.732119 0.54275417 5.6025464 -2.9922875 -0.98199632 -20.732119 0 1627300 -20.732279 -20.732279 0.61449779 0.6322824 0.022815668 1.1883953 -20.732279 0 1627400 -20.732286 -20.732286 0.28883623 0.3736302 0.23196391 0.26091457 -20.732286 0 1627500 -20.732286 -20.732286 0.085592873 -0.14524131 0.037000792 0.36501914 -20.732286 0 1627600 -20.732286 -20.732286 -0.0019499363 0.012680472 -0.0063938331 -0.012136448 -20.732286 0 1627700 -20.732286 -20.732286 -0.012807997 0.011430293 -0.032726496 -0.017127788 -20.732286 0 1627777 -20.732286 -20.732286 0.00066248253 -0.0013265807 -0.00049485733 0.0038088856 -20.732286 0 Loop time of 1.26106 on 1 procs for 607 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7306388621 -20.7322859454 -20.7322859454 Force two-norm initial, final = 0.209061 6.034e-06 Force max component initial, final = 0.197556 4.84934e-06 Final line search alpha, max atom move = 1 4.84934e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0353 | 1.0353 | 1.0353 | 0.0 | 82.10 Neigh | 0.059111 | 0.059111 | 0.059111 | 0.0 | 4.69 Comm | 0.041931 | 0.041931 | 0.041931 | 0.0 | 3.33 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.07 Other | | 0.1237 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54506 ave 54506 max 54506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54506 Ave neighs/atom = 469.879 Neighbor list builds = 47 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627777 -20.743356 -20.743356 -44.561895 -36.459025 24.2061 -121.43276 -20.743356 0 1627800 -20.744226 -20.744226 -0.083779589 -1.3456505 -0.28596287 1.3802746 -20.744226 0 1627900 -20.744339 -20.744339 -0.48159424 -0.34091268 -0.93099409 -0.17287594 -20.744339 0 1628000 -20.744342 -20.744342 -0.50050821 0.22808302 -0.38727739 -1.3423303 -20.744342 0 1628100 -20.744345 -20.744345 -0.48903062 0.12525789 -0.72693323 -0.86541652 -20.744345 0 1628200 -20.744347 -20.744347 -0.27297921 -0.29488646 -0.15773303 -0.36631814 -20.744347 0 1628300 -20.744347 -20.744347 0.0022530135 -0.040093552 0.23600849 -0.1891559 -20.744347 0 1628400 -20.744347 -20.744347 0.01904732 0.0718402 -0.046059539 0.031361298 -20.744347 0 1628500 -20.744347 -20.744347 -0.023517184 -0.054337402 0.054034179 -0.070248329 -20.744347 0 1628600 -20.744347 -20.744347 0.0063854206 0.00053513779 0.012589395 0.0060317292 -20.744347 0 1628700 -20.744347 -20.744347 0.0096150741 -0.0025811173 0.029587308 0.0018390313 -20.744347 0 1628800 -20.744347 -20.744347 0.0078283326 0.015046928 0.02225925 -0.01382118 -20.744347 0 1628900 -20.744347 -20.744347 -0.011795459 -0.013676237 -0.013190465 -0.008519674 -20.744347 0 1628910 -20.744347 -20.744347 0.0048855302 0.0078928904 0.0086486439 -0.0018849436 -20.744347 0 Loop time of 2.31441 on 1 procs for 1133 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7433561369 -20.7443470984 -20.7443470984 Force two-norm initial, final = 0.170116 1.52564e-05 Force max component initial, final = 0.154506 1.09982e-05 Final line search alpha, max atom move = 1 1.09982e-05 Iterations, force evaluations = 1133 2265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9488 | 1.9488 | 1.9488 | 0.0 | 84.20 Neigh | 0.038452 | 0.038452 | 0.038452 | 0.0 | 1.66 Comm | 0.076796 | 0.076796 | 0.076796 | 0.0 | 3.32 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.01 Modify | 0.0013986 | 0.0013986 | 0.0013986 | 0.0 | 0.06 Other | | 0.2486 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54526 ave 54526 max 54526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54526 Ave neighs/atom = 470.052 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628910 -20.750904 -20.750904 -26.176388 -42.481943 33.709478 -69.756698 -20.750904 0 1629000 -20.751245 -20.751245 -0.28220373 -0.18947857 -0.061133798 -0.59599883 -20.751245 0 1629100 -20.75125 -20.75125 0.18142889 0.35183698 -0.019822749 0.21227245 -20.75125 0 1629200 -20.751251 -20.751251 0.14039323 0.071969588 0.27773172 0.071478369 -20.751251 0 1629300 -20.751251 -20.751251 0.043492159 0.037936099 0.031815279 0.060725099 -20.751251 0 1629400 -20.751251 -20.751251 -0.021736112 -0.024897494 -0.015996916 -0.024313926 -20.751251 0 1629500 -20.751251 -20.751251 0.00044468104 0.00052277499 0.0004748193 0.00033644883 -20.751251 0 1629561 -20.751251 -20.751251 3.7380125e-05 0.00042484148 0.00047017564 -0.00078287675 -20.751251 0 Loop time of 1.62256 on 1 procs for 651 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7509042453 -20.7512508547 -20.7512508547 Force two-norm initial, final = 0.115447 1.44153e-06 Force max component initial, final = 0.0887215 9.9578e-07 Final line search alpha, max atom move = 1 9.9578e-07 Iterations, force evaluations = 651 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3384 | 1.3384 | 1.3384 | 0.0 | 82.49 Neigh | 0.036091 | 0.036091 | 0.036091 | 0.0 | 2.22 Comm | 0.038291 | 0.038291 | 0.038291 | 0.0 | 2.36 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.016885 | 0.016885 | 0.016885 | 0.0 | 1.04 Other | | 0.1927 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54420 ave 54420 max 54420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54420 Ave neighs/atom = 469.138 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 : 1629561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629561 -20.752536 -20.752536 -5.0450943 -44.068776 42.030307 -13.096813 -20.752536 0 1629600 -20.752575 -20.752575 -0.0092157212 0.12575329 0.082593971 -0.23599442 -20.752575 0 1629700 -20.752577 -20.752577 -0.072902248 -0.12582894 -0.025039114 -0.067838691 -20.752577 0 1629800 -20.752577 -20.752577 0.0034785072 -0.0056548294 0.015548242 0.00054210946 -20.752577 0 1629900 -20.752577 -20.752577 0.029049988 -0.017034631 0.066481292 0.037703303 -20.752577 0 1630000 -20.752577 -20.752577 -0.01143527 -0.0064003159 -0.012290999 -0.015614495 -20.752577 0 1630084 -20.752577 -20.752577 0.00083456038 0.0018696547 -0.0010038456 0.001637872 -20.752577 0 Loop time of 0.826505 on 1 procs for 523 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 = -20.7525364311 -20.7525766527 -20.7525766527 Force two-norm initial, final = 0.0795711 3.43696e-06 Force max component initial, final = 0.0560377 2.37794e-06 Final line search alpha, max atom move = 1 2.37794e-06 Iterations, force evaluations = 523 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70931 | 0.70931 | 0.70931 | 0.0 | 85.82 Neigh | 0.0097778 | 0.0097778 | 0.0097778 | 0.0 | 1.18 Comm | 0.027401 | 0.027401 | 0.027401 | 0.0 | 3.32 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.07 Other | | 0.07935 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54389 ave 54389 max 54389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54389 Ave neighs/atom = 468.871 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 : 1630084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630084 -20.749206 -20.749206 13.135339 -42.135366 46.41733 35.124051 -20.749206 0 1630100 -20.749288 -20.749288 2.2293834 0.10938253 1.6878568 4.8909108 -20.749288 0 1630200 -20.749303 -20.749303 -0.042448803 -0.061223596 -0.30746636 0.24134354 -20.749303 0 1630300 -20.749303 -20.749303 -0.22683525 0.25832412 -0.50853438 -0.4302955 -20.749303 0 1630400 -20.749303 -20.749303 -0.02050235 -0.17251244 0.09231818 0.018687213 -20.749303 0 1630500 -20.749303 -20.749303 -0.093316113 -0.12893904 -0.041650853 -0.10935844 -20.749303 0 1630600 -20.749303 -20.749303 -5.8712457e-05 -0.0017893838 0.0019378232 -0.0003245767 -20.749303 0 1630700 -20.749303 -20.749303 -1.3372308e-05 4.4502069e-06 -2.5978527e-05 -1.8588604e-05 -20.749303 0 1630800 -20.749303 -20.749303 3.3344263e-07 9.8861046e-07 -3.8140583e-07 3.9312327e-07 -20.749303 0 1630814 -20.749303 -20.749303 -1.1102489e-08 5.9629538e-09 -2.6740176e-08 -1.2530244e-08 -20.749303 0 Loop time of 1.35637 on 1 procs for 730 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7492058324 -20.7493031663 -20.7493031663 Force two-norm initial, final = 0.092419 4.73758e-10 Force max component initial, final = 0.0590218 1.1785e-10 Final line search alpha, max atom move = 0.5 5.8925e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1943 | 1.1943 | 1.1943 | 0.0 | 88.05 Neigh | 0.00894 | 0.00894 | 0.00894 | 0.0 | 0.66 Comm | 0.037071 | 0.037071 | 0.037071 | 0.0 | 2.73 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.06 Other | | 0.1151 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54381 ave 54381 max 54381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54381 Ave neighs/atom = 468.802 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 : 1630814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630814 -20.752328 -20.752328 -12.229788 -2.62826 -1.7943564 -32.266747 -20.752328 0 1630900 -20.752393 -20.752393 1.2749829 0.49039301 2.0227279 1.3118279 -20.752393 0 1631000 -20.752394 -20.752394 0.017740823 0.035678752 0.0032818574 0.01426186 -20.752394 0 1631100 -20.752394 -20.752394 -0.0046348825 -0.0092944097 -0.0018387544 -0.0027714835 -20.752394 0 1631101 -20.752394 -20.752394 0.00018537658 0.00022392777 0.0023923942 -0.0020601922 -20.752394 0 Loop time of 0.539746 on 1 procs for 287 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7523279328 -20.7523937681 -20.7523937681 Force two-norm initial, final = 0.0429164 4.20883e-06 Force max component initial, final = 0.0410328 3.04197e-06 Final line search alpha, max atom move = 1 3.04197e-06 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43424 | 0.43424 | 0.43424 | 0.0 | 80.45 Neigh | 0.013901 | 0.013901 | 0.013901 | 0.0 | 2.58 Comm | 0.032358 | 0.032358 | 0.032358 | 0.0 | 5.99 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.06 Other | | 0.05887 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54313 ave 54313 max 54313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54313 Ave neighs/atom = 468.216 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 : 1631101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631101 -20.746429 -20.746429 24.090942 -37.979186 48.029514 62.2225 -20.746429 0 1631200 -20.746663 -20.746663 -3.0146414 -1.704195 -3.75404 -3.5856891 -20.746663 0 1631300 -20.74667 -20.74667 -0.10925866 -0.036518411 -0.15073258 -0.14052498 -20.74667 0 1631400 -20.74667 -20.74667 -0.040049436 -0.045853648 -0.15295136 0.078656699 -20.74667 0 1631500 -20.74667 -20.74667 0.0027525348 0.0054164366 0.0023433258 0.00049784182 -20.74667 0 1631600 -20.74667 -20.74667 -0.0084351581 0.00087449202 -0.013687895 -0.012492071 -20.74667 0 1631700 -20.74667 -20.74667 0.00017936423 0.0040486299 -0.0032753383 -0.00023519886 -20.74667 0 1631800 -20.74667 -20.74667 3.2049149e-05 -8.9578748e-05 -0.00019855614 0.00038428234 -20.74667 0 1631900 -20.74667 -20.74667 0.00059950165 0.00057664311 0.000584863 0.00063699884 -20.74667 0 1632000 -20.74667 -20.74667 -0.00042124931 -0.00040580771 -0.00041311668 -0.00044482354 -20.74667 0 1632055 -20.74667 -20.74667 5.787429e-05 3.6059186e-05 4.1084554e-05 9.6479131e-05 -20.74667 0 Loop time of 1.39396 on 1 procs for 954 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 = -20.7464289297 -20.7466701683 -20.7466701683 Force two-norm initial, final = 0.113412 1.47355e-07 Force max component initial, final = 0.0791192 1.22673e-07 Final line search alpha, max atom move = 1 1.22673e-07 Iterations, force evaluations = 954 1907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1941 | 1.1941 | 1.1941 | 0.0 | 85.67 Neigh | 0.013487 | 0.013487 | 0.013487 | 0.0 | 0.97 Comm | 0.048177 | 0.048177 | 0.048177 | 0.0 | 3.46 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.07 Other | | 0.137 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54348 ave 54348 max 54348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54348 Ave neighs/atom = 468.517 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 : 1632055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632055 -20.739345 -20.739345 29.828947 -31.926409 44.147719 77.26553 -20.739345 0 1632100 -20.739683 -20.739683 0.64596408 6.9425526 0.88880273 -5.893463 -20.739683 0 1632200 -20.739695 -20.739695 -0.34724976 -0.49754275 -0.45118271 -0.093023803 -20.739695 0 1632300 -20.739695 -20.739695 -0.1412605 -0.19330239 -0.057428164 -0.17305095 -20.739695 0 1632400 -20.739695 -20.739695 -0.10749867 -0.12814294 0.007087761 -0.20144082 -20.739695 0 1632500 -20.739696 -20.739696 0.030728969 -0.013385447 0.056581929 0.048990426 -20.739696 0 1632600 -20.739696 -20.739696 -0.010441903 -0.013451962 -0.010397297 -0.00747645 -20.739696 0 1632700 -20.739696 -20.739696 0.00084959526 0.002264501 0.0023736076 -0.0020893228 -20.739696 0 1632800 -20.739696 -20.739696 0.00030122993 0.00032981735 0.00027521808 0.00029865437 -20.739696 0 1632900 -20.739696 -20.739696 -5.6671592e-07 -7.8557974e-06 -1.3052769e-05 1.9208418e-05 -20.739696 0 1633000 -20.739696 -20.739696 -7.9079228e-08 -1.2153601e-07 -3.175494e-08 -8.3946731e-08 -20.739696 0 1633100 -20.739696 -20.739696 -4.8451161e-10 -5.6502532e-09 5.6448159e-09 -1.4480975e-09 -20.739696 0 1633173 -20.739696 -20.739696 -2.681574e-10 -2.7378206e-10 -3.4611574e-10 -1.845744e-10 -20.739696 0 Loop time of 2.04216 on 1 procs for 1118 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7393454236 -20.7396956183 -20.7396956183 Force two-norm initial, final = 0.123558 6.85941e-13 Force max component initial, final = 0.0982649 4.40224e-13 Final line search alpha, max atom move = 1 4.40224e-13 Iterations, force evaluations = 1118 2235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6969 | 1.6969 | 1.6969 | 0.0 | 83.09 Neigh | 0.052493 | 0.052493 | 0.052493 | 0.0 | 2.57 Comm | 0.063102 | 0.063102 | 0.063102 | 0.0 | 3.09 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0012298 | 0.0012298 | 0.0012298 | 0.0 | 0.06 Other | | 0.2282 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54346 ave 54346 max 54346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54346 Ave neighs/atom = 468.5 Neighbor list builds = 20 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 : 1633173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633173 -20.732466 -20.732466 28.879039 -26.118408 36.95765 75.797876 -20.732466 0 1633200 -20.732771 -20.732771 3.0253585 3.7475047 -0.050936736 5.3795076 -20.732771 0 1633300 -20.732804 -20.732804 -0.75020445 -0.81567244 -0.97556679 -0.45937412 -20.732804 0 1633400 -20.732804 -20.732804 -0.0083789276 0.054636925 -0.096189241 0.016415533 -20.732804 0 1633500 -20.732804 -20.732804 -0.021689498 -0.027977426 -0.027228576 -0.0098624909 -20.732804 0 1633600 -20.732804 -20.732804 0.00039826957 -0.00032159014 -0.001942311 0.0034587098 -20.732804 0 1633659 -20.732804 -20.732804 -0.0011436276 -0.0019277959 -0.0021208876 0.0006178008 -20.732804 0 Loop time of 1.0655 on 1 procs for 486 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7324662091 -20.7328042896 -20.7328042896 Force two-norm initial, final = 0.115773 4.66334e-06 Force max component initial, final = 0.0964203 2.69829e-06 Final line search alpha, max atom move = 1 2.69829e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86478 | 0.86478 | 0.86478 | 0.0 | 81.16 Neigh | 0.016649 | 0.016649 | 0.016649 | 0.0 | 1.56 Comm | 0.055218 | 0.055218 | 0.055218 | 0.0 | 5.18 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.05 Other | | 0.1282 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54374 ave 54374 max 54374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54374 Ave neighs/atom = 468.741 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 : 1633659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633659 -20.726593 -20.726593 25.542115 -19.490709 29.292477 66.824577 -20.726593 0 1633700 -20.726834 -20.726834 1.2650723 2.9645177 0.67050576 0.16019347 -20.726834 0 1633800 -20.726849 -20.726849 0.026854821 0.3074642 -0.091071355 -0.13582838 -20.726849 0 1633900 -20.726849 -20.726849 0.0035443128 0.01141231 -0.0050291857 0.0042498143 -20.726849 0 1634000 -20.726849 -20.726849 0.00042104387 0.0011415285 0.00035802552 -0.00023642244 -20.726849 0 1634100 -20.726849 -20.726849 -8.4987135e-05 -0.00012292485 -3.4050347e-05 -9.7986212e-05 -20.726849 0 1634200 -20.726849 -20.726849 7.3299859e-07 -1.7683443e-05 1.1778878e-05 8.1035613e-06 -20.726849 0 1634300 -20.726849 -20.726849 4.4011904e-06 6.7885358e-06 5.6985046e-06 7.1653096e-07 -20.726849 0 1634400 -20.726849 -20.726849 -1.7698886e-08 6.9936904e-09 1.4186053e-08 -7.4276401e-08 -20.726849 0 1634500 -20.726849 -20.726849 1.3553954e-08 1.5027651e-08 1.7155691e-08 8.478518e-09 -20.726849 0 1634544 -20.726849 -20.726849 -4.1560893e-10 6.4261019e-10 1.2898544e-10 -2.0184224e-09 -20.726849 0 Loop time of 1.87162 on 1 procs for 885 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.726592598 -20.7268487196 -20.7268487196 Force two-norm initial, final = 0.0991305 3.72508e-12 Force max component initial, final = 0.0850246 2.56806e-12 Final line search alpha, max atom move = 1 2.56806e-12 Iterations, force evaluations = 885 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5516 | 1.5516 | 1.5516 | 0.0 | 82.90 Neigh | 0.038891 | 0.038891 | 0.038891 | 0.0 | 2.08 Comm | 0.04662 | 0.04662 | 0.04662 | 0.0 | 2.49 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.05 Other | | 0.2334 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54381 ave 54381 max 54381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54381 Ave neighs/atom = 468.802 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 : 1634544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634544 -20.722165 -20.722165 19.127783 -13.52625 20.730796 50.178804 -20.722165 0 1634600 -20.72231 -20.72231 -0.9372336 -2.3613987 -1.9951817 1.5448796 -20.72231 0 1634700 -20.722313 -20.722313 0.26786558 0.57285545 0.29852823 -0.06778695 -20.722313 0 1634800 -20.722313 -20.722313 0.010569119 0.027118871 -0.022555057 0.027143543 -20.722313 0 1634899 -20.722313 -20.722313 -3.322193e-06 5.9358184e-05 -9.2728421e-05 2.3403658e-05 -20.722313 0 Loop time of 0.520974 on 1 procs for 355 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 = -20.7221648145 -20.7223128653 -20.7223128653 Force two-norm initial, final = 0.0735644 9.68082e-07 Force max component initial, final = 0.0638581 2.39782e-07 Final line search alpha, max atom move = 0.5 1.19891e-07 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43418 | 0.43418 | 0.43418 | 0.0 | 83.34 Neigh | 0.014748 | 0.014748 | 0.014748 | 0.0 | 2.83 Comm | 0.018656 | 0.018656 | 0.018656 | 0.0 | 3.58 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.07 Other | | 0.05293 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54355 ave 54355 max 54355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54355 Ave neighs/atom = 468.578 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 : 1634899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634899 -20.719411 -20.719411 11.865127 -8.4809309 12.535586 31.540727 -20.719411 0 1634900 -20.719415 -20.719415 -7.9110155 -11.630792 -5.9827886 -6.1194662 -20.719415 0 1635000 -20.71947 -20.71947 0.96817297 0.34088531 2.2608919 0.30274171 -20.71947 0 1635100 -20.719471 -20.719471 0.09473051 -0.20519175 0.22368646 0.26569682 -20.719471 0 1635200 -20.719471 -20.719471 -0.12120538 -0.25440085 -0.095688891 -0.01352639 -20.719471 0 1635300 -20.719471 -20.719471 -0.023655626 -0.052966038 0.0010459305 -0.019046769 -20.719471 0 1635400 -20.719471 -20.719471 -0.0045631107 -0.00079888089 -0.014804925 0.0019144741 -20.719471 0 1635500 -20.719471 -20.719471 -5.4140449e-05 0.0048841108 -0.001764976 -0.0032815561 -20.719471 0 1635504 -20.719471 -20.719471 0.00098936287 0.0032053845 -0.00066048939 0.00042319355 -20.719471 0 Loop time of 1.26733 on 1 procs for 605 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7194114731 -20.7194714771 -20.7194714771 Force two-norm initial, final = 0.0460293 4.24996e-06 Force max component initial, final = 0.0401452 4.08036e-06 Final line search alpha, max atom move = 1 4.08036e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0458 | 1.0458 | 1.0458 | 0.0 | 82.52 Neigh | 0.0070982 | 0.0070982 | 0.0070982 | 0.0 | 0.56 Comm | 0.048888 | 0.048888 | 0.048888 | 0.0 | 3.86 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.05 Other | | 0.1647 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54343 ave 54343 max 54343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54343 Ave neighs/atom = 468.474 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635504 -20.718437 -20.718437 4.0342834 -3.4169914 4.2832041 11.236637 -20.718437 0 1635600 -20.718446 -20.718446 -0.0073161379 0.0078980402 0.016839726 -0.04668618 -20.718446 0 1635700 -20.718446 -20.718446 -0.026848684 -0.054032019 -0.024413388 -0.0021006436 -20.718446 0 1635800 -20.718446 -20.718446 -0.0020507469 0.00025000328 -0.0071694948 0.00076725083 -20.718446 0 1635900 -20.718446 -20.718446 -0.00089552059 -0.00088361789 -0.00097239661 -0.00083054728 -20.718446 0 1636000 -20.718446 -20.718446 -0.00064525689 6.8203072e-05 -0.00057467007 -0.0014293037 -20.718446 0 1636100 -20.718446 -20.718446 -4.733182e-05 0.00018125919 -0.00025132813 -7.1926524e-05 -20.718446 0 1636200 -20.718446 -20.718446 -2.6530074e-05 -7.3802887e-05 3.2576995e-05 -3.836433e-05 -20.718446 0 1636262 -20.718446 -20.718446 1.5261323e-06 2.4460209e-05 3.4156114e-05 -5.4037926e-05 -20.718446 0 Loop time of 1.27458 on 1 procs for 758 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7184366703 -20.7184462689 -20.7184462689 Force two-norm initial, final = 0.0165829 8.77465e-08 Force max component initial, final = 0.0143035 6.8786e-08 Final line search alpha, max atom move = 1 6.8786e-08 Iterations, force evaluations = 758 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0829 | 1.0829 | 1.0829 | 0.0 | 84.96 Neigh | 0.0067794 | 0.0067794 | 0.0067794 | 0.0 | 0.53 Comm | 0.051389 | 0.051389 | 0.051389 | 0.0 | 4.03 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.06 Other | | 0.1325 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54345 ave 54345 max 54345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54345 Ave neighs/atom = 468.491 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 : 1636262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636262 -20.719264 -20.719264 -3.54095 1.6915466 -3.4043677 -8.910029 -20.719264 0 1636300 -20.71927 -20.71927 -0.65953361 -0.96872658 -0.56049466 -0.44937959 -20.71927 0 1636400 -20.71927 -20.71927 -0.29606448 -0.20797359 -0.42514446 -0.2550754 -20.71927 0 1636500 -20.71927 -20.71927 -0.050818654 0.063116698 -0.098871826 -0.11670083 -20.71927 0 1636600 -20.71927 -20.71927 0.060673997 0.041249448 0.24951356 -0.10874102 -20.71927 0 1636644 -20.71927 -20.71927 -0.0046303094 -0.0052243652 -0.0082988004 -0.00036776244 -20.71927 0 Loop time of 0.622107 on 1 procs for 382 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7192639326 -20.7192703007 -20.7192703007 Force two-norm initial, final = 0.0128699 1.27921e-05 Force max component initial, final = 0.0113422 1.05639e-05 Final line search alpha, max atom move = 1 1.05639e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50728 | 0.50728 | 0.50728 | 0.0 | 81.54 Neigh | 0.002229 | 0.002229 | 0.002229 | 0.0 | 0.36 Comm | 0.035258 | 0.035258 | 0.035258 | 0.0 | 5.67 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.07 Other | | 0.07683 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54311 ave 54311 max 54311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54311 Ave neighs/atom = 468.198 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 : 1636644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636644 -20.721868 -20.721868 -10.488382 7.312464 -10.819145 -27.958466 -20.721868 0 1636700 -20.721915 -20.721915 0.36804191 -0.26937355 0.96646204 0.40703725 -20.721915 0 1636800 -20.721917 -20.721917 0.0020844649 -0.29248473 0.30061894 -0.0018808088 -20.721917 0 1636900 -20.721917 -20.721917 -0.012873818 -0.23228236 0.0060341273 0.18762678 -20.721917 0 1637000 -20.721917 -20.721917 0.0007244642 0.00081777752 0.00059940317 0.00075621191 -20.721917 0 1637074 -20.721917 -20.721917 0.00027934753 -0.0017793812 -0.0018496406 0.0044670644 -20.721917 0 Loop time of 0.726272 on 1 procs for 430 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 = -20.7218679997 -20.7219168286 -20.7219168286 Force two-norm initial, final = 0.0405877 6.8641e-06 Force max component initial, final = 0.0355893 5.68636e-06 Final line search alpha, max atom move = 1 5.68636e-06 Iterations, force evaluations = 430 859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60532 | 0.60532 | 0.60532 | 0.0 | 83.35 Neigh | 0.01157 | 0.01157 | 0.01157 | 0.0 | 1.59 Comm | 0.039414 | 0.039414 | 0.039414 | 0.0 | 5.43 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.07 Other | | 0.06939 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54319 ave 54319 max 54319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54319 Ave neighs/atom = 468.267 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 : 1637074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637074 -20.726155 -20.726155 -16.921359 12.654972 -18.142653 -45.276397 -20.726155 0 1637100 -20.726272 -20.726272 1.5014769 2.0451682 0.74133289 1.7179297 -20.726272 0 1637200 -20.726283 -20.726283 0.082049635 -0.38858413 0.79775662 -0.16302358 -20.726283 0 1637300 -20.726283 -20.726283 0.0095744616 0.0075592214 0.010196433 0.01096773 -20.726283 0 1637400 -20.726283 -20.726283 9.322112e-05 3.3283668e-05 0.00013021728 0.00011616241 -20.726283 0 1637449 -20.726283 -20.726283 -9.1370424e-06 -3.6715589e-06 -6.5967646e-06 -1.7142804e-05 -20.726283 0 Loop time of 0.558634 on 1 procs for 375 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 = -20.7261545834 -20.7262829083 -20.7262829083 Force two-norm initial, final = 0.0662269 6.21152e-08 Force max component initial, final = 0.0576288 2.18203e-08 Final line search alpha, max atom move = 0.5 1.09102e-08 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46448 | 0.46448 | 0.46448 | 0.0 | 83.15 Neigh | 0.017577 | 0.017577 | 0.017577 | 0.0 | 3.15 Comm | 0.020215 | 0.020215 | 0.020215 | 0.0 | 3.62 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.07 Other | | 0.05587 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54303 ave 54303 max 54303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54303 Ave neighs/atom = 468.129 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 : 1637449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637449 -20.7319 -20.7319 -22.492881 17.54231 -25.335344 -59.68561 -20.7319 0 1637500 -20.73212 -20.73212 -0.010753228 -0.54856257 0.29908975 0.21721313 -20.73212 0 1637600 -20.732126 -20.732126 -0.0080777482 0.0029552182 0.030598981 -0.057787444 -20.732126 0 1637700 -20.732126 -20.732126 -0.008072312 -0.015637052 -0.011950807 0.0033709238 -20.732126 0 1637800 -20.732126 -20.732126 0.00032749628 0.00012109284 0.00010756223 0.00075383378 -20.732126 0 1637900 -20.732126 -20.732126 9.3327371e-05 0.00015972882 2.7297484e-05 9.2955811e-05 -20.732126 0 1638000 -20.732126 -20.732126 -8.8446552e-06 -1.4532126e-05 9.4787055e-06 -2.1480545e-05 -20.732126 0 1638087 -20.732126 -20.732126 2.9287126e-06 1.7390064e-06 4.2745591e-06 2.7725723e-06 -20.732126 0 Loop time of 1.02472 on 1 procs for 638 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7318998224 -20.732126283 -20.732126283 Force two-norm initial, final = 0.0882218 6.94414e-09 Force max component initial, final = 0.0759583 5.43921e-09 Final line search alpha, max atom move = 1 5.43921e-09 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86483 | 0.86483 | 0.86483 | 0.0 | 84.40 Neigh | 0.018584 | 0.018584 | 0.018584 | 0.0 | 1.81 Comm | 0.032617 | 0.032617 | 0.032617 | 0.0 | 3.18 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.06 Other | | 0.1079 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54286 ave 54286 max 54286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54286 Ave neighs/atom = 467.983 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 : 1638087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638087 -20.738679 -20.738679 -26.528631 22.776483 -32.150206 -70.21217 -20.738679 0 1638100 -20.738934 -20.738934 -0.82667808 -4.0651717 -3.2875217 4.8726592 -20.738934 0 1638200 -20.73899 -20.73899 -1.6879154 -2.1361957 -2.1399125 -0.78763789 -20.73899 0 1638300 -20.738991 -20.738991 0.33991384 0.089518707 0.581191 0.3490318 -20.738991 0 1638400 -20.738991 -20.738991 -0.50135398 -0.50902995 -0.25026026 -0.74477174 -20.738991 0 1638500 -20.738992 -20.738992 -0.0054901811 -0.0066101313 -0.0057422424 -0.0041181696 -20.738992 0 1638600 -20.738992 -20.738992 -0.0019927519 -0.0092448117 -0.0002745345 0.0035410904 -20.738992 0 1638700 -20.738992 -20.738992 -0.00024207749 0.0011028989 0.0010103551 -0.0028394864 -20.738992 0 1638800 -20.738992 -20.738992 -1.3575296e-05 0.00038107159 0.00029084006 -0.00071263754 -20.738992 0 1638900 -20.738992 -20.738992 -3.2964375e-05 -0.0001389944 -0.00011440992 0.0001545112 -20.738992 0 1639000 -20.738992 -20.738992 -5.3584114e-06 7.5661674e-06 4.5294877e-06 -2.8170889e-05 -20.738992 0 1639005 -20.738992 -20.738992 1.4855728e-05 1.3402409e-05 1.3633832e-05 1.7530942e-05 -20.738992 0 Loop time of 1.71075 on 1 procs for 918 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7386794782 -20.7389915153 -20.7389915153 Force two-norm initial, final = 0.105546 3.74163e-08 Force max component initial, final = 0.0893378 2.23074e-08 Final line search alpha, max atom move = 1 2.23074e-08 Iterations, force evaluations = 918 1833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.446 | 1.446 | 1.446 | 0.0 | 84.53 Neigh | 0.036499 | 0.036499 | 0.036499 | 0.0 | 2.13 Comm | 0.055792 | 0.055792 | 0.055792 | 0.0 | 3.26 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.05 Other | | 0.1712 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54311 ave 54311 max 54311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54311 Ave neighs/atom = 468.198 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 : 1639005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639005 -20.745743 -20.745743 -26.649374 28.953905 -38.410861 -70.491166 -20.745743 0 1639100 -20.746069 -20.746069 1.6905258 2.3041274 2.8030735 -0.035623607 -20.746069 0 1639200 -20.746073 -20.746073 0.40899836 0.89905622 0.063698312 0.26424055 -20.746073 0 1639300 -20.746074 -20.746074 -0.06655433 -0.029467218 -0.013500788 -0.15669498 -20.746074 0 1639400 -20.746074 -20.746074 0.01473815 0.014036584 0.027304399 0.0028734675 -20.746074 0 1639500 -20.746074 -20.746074 0.0011258617 0.00030501458 0.00028422386 0.0027883466 -20.746074 0 1639600 -20.746074 -20.746074 3.7986189e-06 2.8484689e-06 -2.9560754e-05 3.8108142e-05 -20.746074 0 1639700 -20.746074 -20.746074 -1.034055e-06 -1.4874917e-06 -1.3449595e-06 -2.6971401e-07 -20.746074 0 1639711 -20.746074 -20.746074 2.3951077e-09 1.83099e-08 -1.3179196e-08 2.054619e-09 -20.746074 0 Loop time of 1.18193 on 1 procs for 706 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7457430019 -20.7460737629 -20.7460737629 Force two-norm initial, final = 0.111659 8.68661e-10 Force max component initial, final = 0.089673 1.70757e-10 Final line search alpha, max atom move = 0.5 8.53786e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0199 | 1.0199 | 1.0199 | 0.0 | 86.29 Neigh | 0.016248 | 0.016248 | 0.016248 | 0.0 | 1.37 Comm | 0.036884 | 0.036884 | 0.036884 | 0.0 | 3.12 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.06 Other | | 0.108 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54337 ave 54337 max 54337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54337 Ave neighs/atom = 468.422 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 : 1639711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639711 -20.751872 -20.751872 -23.074733 34.886689 -43.415935 -60.694952 -20.751872 0 1639800 -20.752115 -20.752115 -2.0038656 -4.5124661 1.3851361 -2.8842667 -20.752115 0 1639900 -20.752121 -20.752121 -0.28410614 -0.39792151 -0.33764608 -0.11675081 -20.752121 0 1640000 -20.752121 -20.752121 -0.19297539 -0.20396167 -0.16981089 -0.20515361 -20.752121 0 1640100 -20.752121 -20.752121 0.0096908815 0.076037329 0.10574879 -0.15271347 -20.752121 0 1640200 -20.752121 -20.752121 0.0016486454 0.0024066822 0.00079222502 0.001747029 -20.752121 0 1640300 -20.752121 -20.752121 -9.2613495e-05 -0.00015066235 -4.3618626e-05 -8.3559509e-05 -20.752121 0 1640388 -20.752121 -20.752121 -5.1251054e-06 -1.0496842e-06 -1.7726964e-05 3.4013319e-06 -20.752121 0 Loop time of 1.17212 on 1 procs for 677 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7518717971 -20.7521209659 -20.7521209659 Force two-norm initial, final = 0.107157 2.3253e-08 Force max component initial, final = 0.0771941 2.25457e-08 Final line search alpha, max atom move = 1 2.25457e-08 Iterations, force evaluations = 677 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98406 | 0.98406 | 0.98406 | 0.0 | 83.96 Neigh | 0.0079625 | 0.0079625 | 0.0079625 | 0.0 | 0.68 Comm | 0.034591 | 0.034591 | 0.034591 | 0.0 | 2.95 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.06 Other | | 0.1447 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54361 ave 54361 max 54361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54361 Ave neighs/atom = 468.629 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640388 -20.755317 -20.755317 -12.349531 41.709149 -45.81779 -32.939951 -20.755317 0 1640400 -20.755394 -20.755394 -0.0088655008 0.37290654 -1.6223784 1.2228754 -20.755394 0 1640500 -20.755407 -20.755407 -1.81124 -2.1359392 -2.3039953 -0.99378547 -20.755407 0 1640600 -20.755409 -20.755409 -0.001100981 -0.14583959 0.58301793 -0.44048128 -20.755409 0 1640700 -20.755409 -20.755409 0.27005389 0.059257956 0.20550632 0.54539738 -20.755409 0 1640800 -20.755409 -20.755409 -0.011939308 0.016176365 0.0028420742 -0.054836363 -20.755409 0 1640900 -20.755409 -20.755409 -0.0079706993 -0.014276061 -0.0063552756 -0.0032807616 -20.755409 0 1641000 -20.755409 -20.755409 -9.8971812e-06 -4.4800775e-06 -4.2852631e-05 1.7641165e-05 -20.755409 0 1641094 -20.755409 -20.755409 3.5925548e-08 4.4981108e-07 -4.7039409e-07 1.2835965e-07 -20.755409 0 Loop time of 1.52748 on 1 procs for 706 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7553171629 -20.755408974 -20.755408974 Force two-norm initial, final = 0.0901645 3.67436e-09 Force max component initial, final = 0.058262 8.98537e-10 Final line search alpha, max atom move = 0.5 4.49269e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3627 | 1.3627 | 1.3627 | 0.0 | 89.21 Neigh | 0.0036654 | 0.0036654 | 0.0036654 | 0.0 | 0.24 Comm | 0.036193 | 0.036193 | 0.036193 | 0.0 | 2.37 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.05 Other | | 0.1239 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54385 ave 54385 max 54385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54385 Ave neighs/atom = 468.836 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 : 1641094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641094 -20.75411 -20.75411 5.0208201 46.474561 -44.736935 13.324835 -20.75411 0 1641100 -20.754142 -20.754142 -6.3714658 -6.3931495 -2.1792856 -10.541962 -20.754142 0 1641200 -20.754151 -20.754151 -0.46021349 -0.39695255 -0.77376735 -0.20992056 -20.754151 0 1641300 -20.754151 -20.754151 -0.057215122 -0.069235221 -0.11921738 0.01680723 -20.754151 0 1641400 -20.754151 -20.754151 -0.02140127 -0.047732491 -0.018425088 0.001953769 -20.754151 0 1641500 -20.754151 -20.754151 -0.0077686922 0.00087741463 -0.016666686 -0.0075168055 -20.754151 0 1641600 -20.754151 -20.754151 -4.3622924e-05 1.5956691e-05 -0.00011491571 -3.1909751e-05 -20.754151 0 1641616 -20.754151 -20.754151 -3.990547e-06 -9.8001629e-06 1.775093e-06 -3.9465712e-06 -20.754151 0 Loop time of 0.93485 on 1 procs for 522 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7541096834 -20.7541511707 -20.7541511707 Force two-norm initial, final = 0.0841107 1.61756e-08 Force max component initial, final = 0.0590915 1.24579e-08 Final line search alpha, max atom move = 1 1.24579e-08 Iterations, force evaluations = 522 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80021 | 0.80021 | 0.80021 | 0.0 | 85.60 Neigh | 0.0054235 | 0.0054235 | 0.0054235 | 0.0 | 0.58 Comm | 0.026558 | 0.026558 | 0.026558 | 0.0 | 2.84 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.06 Other | | 0.102 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54377 ave 54377 max 54377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54377 Ave neighs/atom = 468.767 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 : 1641616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641616 -20.746928 -20.746928 27.779123 47.910408 -39.50401 74.930971 -20.746928 0 1641700 -20.747287 -20.747287 -0.47830004 -1.1442232 -0.31120891 0.020531977 -20.747287 0 1641800 -20.747291 -20.747291 -0.10978434 0.022707842 -0.25305057 -0.099010283 -20.747291 0 1641900 -20.747291 -20.747291 -0.021704737 0.0039392059 -0.025014521 -0.044038897 -20.747291 0 1642000 -20.747291 -20.747291 -0.0031590152 0.00051867248 -0.0029811558 -0.0070145623 -20.747291 0 1642100 -20.747291 -20.747291 7.2363108e-05 7.9577766e-05 5.7709027e-05 7.9802532e-05 -20.747291 0 1642165 -20.747291 -20.747291 -7.9705793e-06 -2.2484047e-05 -1.4456848e-05 1.3029158e-05 -20.747291 0 Loop time of 0.894248 on 1 procs for 549 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7469282811 -20.7472907234 -20.7472907234 Force two-norm initial, final = 0.127103 4.92631e-08 Force max component initial, final = 0.0952767 2.85897e-08 Final line search alpha, max atom move = 1 2.85897e-08 Iterations, force evaluations = 549 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76814 | 0.76814 | 0.76814 | 0.0 | 85.90 Neigh | 0.014335 | 0.014335 | 0.014335 | 0.0 | 1.60 Comm | 0.028759 | 0.028759 | 0.028759 | 0.0 | 3.22 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.06 Other | | 0.08233 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54572 ave 54572 max 54572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54572 Ave neighs/atom = 470.448 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 : 1642165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642165 -20.734074 -20.734074 51.192479 44.480977 -31.075676 140.17214 -20.734074 0 1642200 -20.735099 -20.735099 2.5695356 2.6613621 1.911437 3.1358076 -20.735099 0 1642300 -20.735175 -20.735175 -0.85788083 -0.091121453 -0.63703213 -1.8454889 -20.735175 0 1642400 -20.735178 -20.735178 -0.54481731 -1.2363627 0.033257128 -0.43134636 -20.735178 0 1642500 -20.735178 -20.735178 0.070002979 0.12065084 -0.060973968 0.15033207 -20.735178 0 1642600 -20.735178 -20.735178 0.012279029 0.015990951 0.0065006939 0.014345442 -20.735178 0 1642700 -20.735178 -20.735178 -2.6298561e-05 2.2805152e-05 -0.0002505402 0.00014883936 -20.735178 0 1642800 -20.735178 -20.735178 -2.0217552e-07 5.6201971e-08 -2.5866293e-07 -4.0406558e-07 -20.735178 0 1642900 -20.735178 -20.735178 2.646565e-10 1.0806226e-09 1.5168805e-09 -1.8035336e-09 -20.735178 0 1643000 -20.735178 -20.735178 7.9732387e-10 -2.6771323e-10 1.9834593e-09 6.7622555e-10 -20.735178 0 1643029 -20.735178 -20.735178 1.5875507e-10 2.8391446e-10 2.7745826e-10 -8.5107523e-11 -20.735178 0 Loop time of 1.44878 on 1 procs for 864 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7340735777 -20.735178164 -20.735178164 Force two-norm initial, final = 0.198242 6.91977e-13 Force max component initial, final = 0.178269 3.6119e-13 Final line search alpha, max atom move = 1 3.6119e-13 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2084 | 1.2084 | 1.2084 | 0.0 | 83.41 Neigh | 0.039668 | 0.039668 | 0.039668 | 0.0 | 2.74 Comm | 0.06047 | 0.06047 | 0.06047 | 0.0 | 4.17 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.06 Other | | 0.1392 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7788 ave 7788 max 7788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54552 ave 54552 max 54552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54552 Ave neighs/atom = 470.276 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 : 1643029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643029 -20.717472 -20.717472 68.28327 35.447229 -22.211263 191.61384 -20.717472 0 1643100 -20.719368 -20.719368 -3.6503889 -2.5116142 -4.0252504 -4.4143022 -20.719368 0 1643200 -20.719399 -20.719399 -0.23358901 -0.19944906 0.35299662 -0.8543146 -20.719399 0 1643300 -20.7194 -20.7194 0.44280402 0.5722477 0.33389695 0.42226741 -20.7194 0 1643400 -20.7194 -20.7194 0.0059076479 0.0028634133 0.0011780893 0.013681441 -20.7194 0 1643500 -20.7194 -20.7194 0.00063633494 0.00078144004 0.00079415196 0.00033341282 -20.7194 0 1643600 -20.7194 -20.7194 1.0388046e-05 1.1189368e-05 1.4928546e-05 5.0462246e-06 -20.7194 0 1643700 -20.7194 -20.7194 2.3255289e-07 1.4710202e-08 3.1122297e-07 3.7172551e-07 -20.7194 0 1643735 -20.7194 -20.7194 4.0685936e-09 -6.8576166e-07 7.6628669e-07 -6.831925e-08 -20.7194 0 Loop time of 1.14968 on 1 procs for 706 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7174723516 -20.7194002234 -20.7194002234 Force two-norm initial, final = 0.259388 1.94181e-09 Force max component initial, final = 0.243783 9.755e-10 Final line search alpha, max atom move = 0.5 4.8775e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95578 | 0.95578 | 0.95578 | 0.0 | 83.13 Neigh | 0.05021 | 0.05021 | 0.05021 | 0.0 | 4.37 Comm | 0.038656 | 0.038656 | 0.038656 | 0.0 | 3.36 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.06 Other | | 0.1041 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54516 ave 54516 max 54516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54516 Ave neighs/atom = 469.966 Neighbor list builds = 49 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 : 1643735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643735 -20.699481 -20.699481 77.929048 24.846344 -14.168933 223.10973 -20.699481 0 1643800 -20.701908 -20.701908 -3.2060651 -10.21804 -3.5669015 4.166746 -20.701908 0 1643900 -20.701949 -20.701949 0.60993384 0.21123316 0.40758585 1.2109825 -20.701949 0 1644000 -20.701949 -20.701949 -0.0094985896 -0.001566794 -0.041235699 0.014306724 -20.701949 0 1644100 -20.701949 -20.701949 0.070171807 0.11014068 0.0063996135 0.093975124 -20.701949 0 1644200 -20.701949 -20.701949 0.00093374888 0.041150597 -0.014598107 -0.023751243 -20.701949 0 1644300 -20.701949 -20.701949 -0.011601369 -0.0085397893 -0.010331426 -0.015932891 -20.701949 0 1644400 -20.701949 -20.701949 -0.0016284098 -0.0079588578 0.0010857715 0.001987857 -20.701949 0 1644500 -20.701949 -20.701949 -2.3699535e-05 5.8303531e-05 -0.0020953032 0.0019659011 -20.701949 0 1644600 -20.701949 -20.701949 -0.00024185759 -0.00071117088 -0.00021057476 0.00019617286 -20.701949 0 1644682 -20.701949 -20.701949 -7.5020613e-05 -0.0010836615 0.00034924629 0.00050935334 -20.701949 0 Loop time of 1.85827 on 1 procs for 947 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6994809732 -20.7019493552 -20.7019493552 Force two-norm initial, final = 0.297506 1.63525e-06 Force max component initial, final = 0.283999 1.38037e-06 Final line search alpha, max atom move = 1 1.38037e-06 Iterations, force evaluations = 947 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5438 | 1.5438 | 1.5438 | 0.0 | 83.08 Neigh | 0.064215 | 0.064215 | 0.064215 | 0.0 | 3.46 Comm | 0.067217 | 0.067217 | 0.067217 | 0.0 | 3.62 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.05 Other | | 0.1818 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54501 ave 54501 max 54501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54501 Ave neighs/atom = 469.836 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644682 -20.681892 -20.681892 78.757962 13.517815 -8.4362546 231.19232 -20.681892 0 1644700 -20.684172 -20.684172 -4.3130243 0.46214463 -24.677657 11.276439 -20.684172 0 1644800 -20.684462 -20.684462 0.58506351 2.4415363 0.5681861 -1.2545318 -20.684462 0 1644900 -20.684468 -20.684468 0.079974946 0.2734089 0.35805897 -0.39154303 -20.684468 0 1645000 -20.684469 -20.684469 0.25601835 0.60422287 0.23377093 -0.069938754 -20.684469 0 1645100 -20.684469 -20.684469 0.0061253373 0.0028242003 0.008028164 0.0075236476 -20.684469 0 1645188 -20.684469 -20.684469 0.00062737863 0.001693659 0.0017707292 -0.0015822523 -20.684469 0 Loop time of 0.881417 on 1 procs for 506 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6818921672 -20.6844689952 -20.6844689952 Force two-norm initial, final = 0.306508 4.31163e-06 Force max component initial, final = 0.294465 2.25669e-06 Final line search alpha, max atom move = 1 2.25669e-06 Iterations, force evaluations = 506 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68575 | 0.68575 | 0.68575 | 0.0 | 77.80 Neigh | 0.08843 | 0.08843 | 0.08843 | 0.0 | 10.03 Comm | 0.029052 | 0.029052 | 0.029052 | 0.0 | 3.30 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.06 Other | | 0.07756 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54489 ave 54489 max 54489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54489 Ave neighs/atom = 469.733 Neighbor list builds = 45 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 : 1645188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645188 -20.665642 -20.665642 74.952278 4.8801618 -4.4358524 224.41252 -20.665642 0 1645200 -20.667578 -20.667578 -1.2621058 6.5399068 -1.2160119 -9.1102124 -20.667578 0 1645300 -20.668005 -20.668005 1.7786309 2.4581204 -1.4491661 4.3269383 -20.668005 0 1645400 -20.668023 -20.668023 0.31626392 0.13087572 0.56810553 0.24981049 -20.668023 0 1645500 -20.668023 -20.668023 -0.017221744 -0.055674166 -0.0068132184 0.010822152 -20.668023 0 1645600 -20.668023 -20.668023 -0.0022749781 -0.0076947924 -0.0052727049 0.006142563 -20.668023 0 1645700 -20.668023 -20.668023 0.00042278697 -0.0032100062 -0.00060964527 0.0050880124 -20.668023 0 1645800 -20.668023 -20.668023 0.00016364091 -5.1020835e-05 6.8777521e-05 0.00047316605 -20.668023 0 1645808 -20.668023 -20.668023 -3.6972234e-05 -9.8623319e-05 -0.00019406507 0.00018177169 -20.668023 0 Loop time of 1.06904 on 1 procs for 620 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.665642454 -20.6680233883 -20.6680233883 Force two-norm initial, final = 0.296794 3.65313e-07 Force max component initial, final = 0.286011 2.47475e-07 Final line search alpha, max atom move = 1 2.47475e-07 Iterations, force evaluations = 620 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84029 | 0.84029 | 0.84029 | 0.0 | 78.60 Neigh | 0.07934 | 0.07934 | 0.07934 | 0.0 | 7.42 Comm | 0.047984 | 0.047984 | 0.047984 | 0.0 | 4.49 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.06 Other | | 0.1006 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54453 ave 54453 max 54453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54453 Ave neighs/atom = 469.422 Neighbor list builds = 49 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 : 1645808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645808 -20.651148 -20.651148 68.103053 -1.1903603 -2.1057551 207.60527 -20.651148 0 1645900 -20.65317 -20.65317 -6.8059967 -9.5590716 -6.1544914 -4.704427 -20.65317 0 1646000 -20.653173 -20.653173 0.22732338 0.45462892 -0.32252715 0.54986839 -20.653173 0 1646100 -20.653173 -20.653173 -0.14078106 -0.0061261287 -0.057650963 -0.35856609 -20.653173 0 1646200 -20.653173 -20.653173 0.025146755 0.024311801 0.020567341 0.030561122 -20.653173 0 1646300 -20.653173 -20.653173 0.0039981409 0.0057531033 0.00054430685 0.0056970126 -20.653173 0 1646400 -20.653173 -20.653173 0.0015392374 0.014862816 -0.023096434 0.01285133 -20.653173 0 1646500 -20.653173 -20.653173 0.00062219653 0.0019367464 -0.0064366037 0.0063664469 -20.653173 0 1646600 -20.653173 -20.653173 0.0011340284 0.0023574971 -0.00030549954 0.0013500876 -20.653173 0 1646700 -20.653173 -20.653173 6.0306478e-05 0.00028773161 -6.4767606e-06 -0.00010033542 -20.653173 0 1646800 -20.653173 -20.653173 1.381827e-06 2.3322113e-06 2.1151786e-06 -3.0190885e-07 -20.653173 0 1646880 -20.653173 -20.653173 1.4067321e-08 2.4115759e-08 -3.9393397e-09 2.2025542e-08 -20.653173 0 Loop time of 1.74132 on 1 procs for 1072 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6511481185 -20.6531732004 -20.6531732004 Force two-norm initial, final = 0.274334 6.94432e-11 Force max component initial, final = 0.264758 3.07761e-11 Final line search alpha, max atom move = 0.5 1.53881e-11 Iterations, force evaluations = 1072 2143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4732 | 1.4732 | 1.4732 | 0.0 | 84.61 Neigh | 0.032384 | 0.032384 | 0.032384 | 0.0 | 1.86 Comm | 0.066994 | 0.066994 | 0.066994 | 0.0 | 3.85 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.07 Other | | 0.1673 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54419 ave 54419 max 54419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54419 Ave neighs/atom = 469.129 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 : 1646880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646880 -20.638544 -20.638544 60.20323 -4.5464193 -0.71545838 185.87157 -20.638544 0 1646900 -20.639992 -20.639992 -10.394875 33.543578 -18.411227 -46.316975 -20.639992 0 1647000 -20.640159 -20.640159 0.087717717 0.4019614 -0.030651211 -0.10815703 -20.640159 0 1647100 -20.640162 -20.640162 -0.65075395 -0.92993496 -0.69769478 -0.3246321 -20.640162 0 1647200 -20.640162 -20.640162 0.0084939426 0.0049399704 0.0075796962 0.012962161 -20.640162 0 1647300 -20.640162 -20.640162 -4.1598729e-06 0.0044154085 0.0040076323 -0.0084355204 -20.640162 0 1647400 -20.640162 -20.640162 -0.002145957 0.0018205731 -0.0014045716 -0.0068538725 -20.640162 0 1647500 -20.640162 -20.640162 -0.00010640084 -3.4231396e-05 -0.00010194834 -0.0001830228 -20.640162 0 1647586 -20.640162 -20.640162 4.3723578e-09 2.867253e-07 -4.22263e-07 1.4865477e-07 -20.640162 0 Loop time of 1.08206 on 1 procs for 706 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 = -20.6385437347 -20.6401618067 -20.6401618067 Force two-norm initial, final = 0.245536 1.54874e-08 Force max component initial, final = 0.237184 3.50805e-09 Final line search alpha, max atom move = 0.5 1.75403e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89326 | 0.89326 | 0.89326 | 0.0 | 82.55 Neigh | 0.039997 | 0.039997 | 0.039997 | 0.0 | 3.70 Comm | 0.040036 | 0.040036 | 0.040036 | 0.0 | 3.70 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.07 Other | | 0.1078 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54335 ave 54335 max 54335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54335 Ave neighs/atom = 468.405 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 : 1647586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647586 -20.627793 -20.627793 51.625794 -7.0280061 -0.080442127 161.98583 -20.627793 0 1647600 -20.628793 -20.628793 -4.5333029 18.979981 -34.775941 2.1960507 -20.628793 0 1647700 -20.629021 -20.629021 0.079934325 -1.2569882 0.69320093 0.80359025 -20.629021 0 1647800 -20.629025 -20.629025 0.014614656 0.041672688 0.017776599 -0.01560532 -20.629025 0 1647900 -20.629025 -20.629025 0.0023273514 0.0064347495 0.0011740928 -0.00062678815 -20.629025 0 1647941 -20.629025 -20.629025 -2.9671867e-06 5.7583926e-06 -7.7452005e-06 -6.9147521e-06 -20.629025 0 Loop time of 0.564068 on 1 procs for 355 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 = -20.6277931906 -20.6290247062 -20.6290247062 Force two-norm initial, final = 0.213993 4.6314e-07 Force max component initial, final = 0.206818 1.0502e-07 Final line search alpha, max atom move = 0.5 5.25101e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44796 | 0.44796 | 0.44796 | 0.0 | 79.42 Neigh | 0.040696 | 0.040696 | 0.040696 | 0.0 | 7.21 Comm | 0.020669 | 0.020669 | 0.020669 | 0.0 | 3.66 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.07 Other | | 0.05423 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54278 ave 54278 max 54278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54278 Ave neighs/atom = 467.914 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 : 1647941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647941 -20.618819 -20.618819 42.849238 -8.1563874 0.4554402 136.24866 -20.618819 0 1648000 -20.619688 -20.619688 -2.9435984 -0.16657195 -8.1207322 -0.54349104 -20.619688 0 1648100 -20.619704 -20.619704 0.5386027 0.90814819 0.47040736 0.23725255 -20.619704 0 1648200 -20.619704 -20.619704 0.028598766 0.04279127 -0.2307079 0.27371293 -20.619704 0 1648300 -20.619704 -20.619704 -0.032385567 -0.11006696 -0.11385983 0.12677009 -20.619704 0 1648400 -20.619704 -20.619704 -0.011331535 -0.011810931 -0.020838051 -0.0013456225 -20.619704 0 1648500 -20.619704 -20.619704 0.0045213186 0.0021105576 0.0027344151 0.0087189832 -20.619704 0 1648532 -20.619704 -20.619704 -0.0022667925 0.0031451073 -0.00053420551 -0.0094112791 -20.619704 0 Loop time of 0.893599 on 1 procs for 591 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 = -20.6188189187 -20.6197038729 -20.6197038729 Force two-norm initial, final = 0.180139 1.30635e-05 Force max component initial, final = 0.174044 1.2022e-05 Final line search alpha, max atom move = 1 1.2022e-05 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74114 | 0.74114 | 0.74114 | 0.0 | 82.94 Neigh | 0.028548 | 0.028548 | 0.028548 | 0.0 | 3.19 Comm | 0.032171 | 0.032171 | 0.032171 | 0.0 | 3.60 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.07 Other | | 0.09098 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54235 ave 54235 max 54235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54235 Ave neighs/atom = 467.543 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648532 -20.611509 -20.611509 34.519113 -8.2897155 0.30967756 111.53738 -20.611509 0 1648600 -20.612094 -20.612094 0.332053 0.59303413 1.4323261 -1.0292012 -20.612094 0 1648700 -20.61211 -20.61211 0.10120122 0.25416534 0.095817536 -0.046379208 -20.61211 0 1648800 -20.61211 -20.61211 -0.0037892604 -0.00064930914 -0.00092386469 -0.0097946075 -20.61211 0 1648900 -20.61211 -20.61211 0.00060822363 0.0016389896 -0.00048800548 0.00067368677 -20.61211 0 1649000 -20.61211 -20.61211 -0.0039122235 -0.0049627875 -0.0036370714 -0.0031368115 -20.61211 0 1649100 -20.61211 -20.61211 1.1027399e-06 -5.8445473e-05 5.6037757e-06 5.6149917e-05 -20.61211 0 1649200 -20.61211 -20.61211 1.90646e-05 1.3693935e-05 2.5267328e-05 1.8232537e-05 -20.61211 0 1649238 -20.61211 -20.61211 -5.8346309e-09 1.5921354e-07 3.0569985e-07 -4.8241729e-07 -20.61211 0 Loop time of 1.0534 on 1 procs for 706 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 = -20.611509448 -20.6121103943 -20.6121103943 Force two-norm initial, final = 0.147579 1.23814e-08 Force max component initial, final = 0.142538 3.00236e-09 Final line search alpha, max atom move = 0.5 1.50118e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88268 | 0.88268 | 0.88268 | 0.0 | 83.79 Neigh | 0.025156 | 0.025156 | 0.025156 | 0.0 | 2.39 Comm | 0.037676 | 0.037676 | 0.037676 | 0.0 | 3.58 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.07 Other | | 0.107 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54211 ave 54211 max 54211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54211 Ave neighs/atom = 467.336 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 : 1649238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649238 -20.60577 -20.60577 26.9653 -7.2701639 0.41155879 87.754505 -20.60577 0 1649300 -20.606136 -20.606136 0.036822674 0.06247171 -0.20959247 0.25758879 -20.606136 0 1649400 -20.606148 -20.606148 0.053713027 -0.066465822 0.21428471 0.01332019 -20.606148 0 1649500 -20.606148 -20.606148 0.019751902 -0.0033737731 0.028020493 0.034608986 -20.606148 0 1649600 -20.606148 -20.606148 -0.045148636 0.07893091 -0.055109486 -0.15926733 -20.606148 0 1649700 -20.606148 -20.606148 -0.0018385771 0.0098242381 -0.0048801714 -0.010459798 -20.606148 0 1649800 -20.606148 -20.606148 -0.00040848382 -0.0004983009 -0.00031387575 -0.00041327481 -20.606148 0 1649900 -20.606148 -20.606148 1.3667708e-06 2.5622701e-06 -9.1101923e-06 1.0648235e-05 -20.606148 0 1649944 -20.606148 -20.606148 -8.7895206e-09 -2.2445042e-08 -2.0503166e-09 -1.8732034e-09 -20.606148 0 Loop time of 1.09257 on 1 procs for 706 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6057700755 -20.6061476498 -20.6061476498 Force two-norm initial, final = 0.116171 4.5383e-09 Force max component initial, final = 0.112185 1.31565e-09 Final line search alpha, max atom move = 0.5 6.57827e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88833 | 0.88833 | 0.88833 | 0.0 | 81.31 Neigh | 0.025713 | 0.025713 | 0.025713 | 0.0 | 2.35 Comm | 0.064502 | 0.064502 | 0.064502 | 0.0 | 5.90 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.07 Other | | 0.1131 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54188 ave 54188 max 54188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54188 Ave neighs/atom = 467.138 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 : 1649944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649944 -20.601522 -20.601522 19.634235 -5.7710897 0.2356958 64.438098 -20.601522 0 1650000 -20.601722 -20.601722 3.0989021 5.9235465 3.5945841 -0.22142434 -20.601722 0 1650100 -20.601732 -20.601732 0.28137262 -0.16808185 0.71455233 0.2976474 -20.601732 0 1650200 -20.601732 -20.601732 0.0043199509 -0.014732377 0.013121312 0.014570918 -20.601732 0 1650300 -20.601732 -20.601732 0.00026186347 0.0025128118 -0.00056463547 -0.0011625859 -20.601732 0 1650317 -20.601732 -20.601732 0.00032666541 0.0013327073 0.00093048889 -0.0012832 -20.601732 0 Loop time of 0.561516 on 1 procs for 373 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 = -20.6015221809 -20.6017316995 -20.6017316995 Force two-norm initial, final = 0.0853836 2.66934e-06 Force max component initial, final = 0.0824009 1.70461e-06 Final line search alpha, max atom move = 1 1.70461e-06 Iterations, force evaluations = 373 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46209 | 0.46209 | 0.46209 | 0.0 | 82.29 Neigh | 0.022844 | 0.022844 | 0.022844 | 0.0 | 4.07 Comm | 0.021218 | 0.021218 | 0.021218 | 0.0 | 3.78 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.06 Other | | 0.05492 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54178 ave 54178 max 54178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54178 Ave neighs/atom = 467.052 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 : 1650317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650317 -20.598703 -20.598703 13.39956 -3.3959009 0.52302546 43.071555 -20.598703 0 1650400 -20.598797 -20.598797 -0.1010142 0.88972784 -0.31131582 -0.88145461 -20.598797 0 1650500 -20.598798 -20.598798 -0.11548831 -0.13351989 -0.6071092 0.39416415 -20.598798 0 1650600 -20.598798 -20.598798 -0.019763788 0.13066612 -0.10721953 -0.082737955 -20.598798 0 1650700 -20.598798 -20.598798 0.0044971804 -0.0050317266 0.014438494 0.0040847738 -20.598798 0 1650800 -20.598798 -20.598798 0.00021602651 0.00030626684 -0.00053952166 0.00088133435 -20.598798 0 1650900 -20.598798 -20.598798 7.7107726e-05 -0.00033212433 0.00014152618 0.00042192133 -20.598798 0 1651000 -20.598798 -20.598798 -2.6358602e-06 -1.6376278e-05 4.6133205e-06 3.8553767e-06 -20.598798 0 1651100 -20.598798 -20.598798 -2.9127451e-07 -5.9737499e-08 -5.2570981e-08 -7.6151505e-07 -20.598798 0 1651200 -20.598798 -20.598798 1.5268996e-08 -3.5536096e-09 -1.2166931e-08 6.1527527e-08 -20.598798 0 1651264 -20.598798 -20.598798 2.559137e-11 -4.0074094e-10 1.3267062e-10 3.4484443e-10 -20.598798 0 Loop time of 1.34236 on 1 procs for 947 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 = -20.5987033187 -20.5987982134 -20.5987982134 Force two-norm initial, final = 0.057011 2.95123e-12 Force max component initial, final = 0.05509 6.99421e-13 Final line search alpha, max atom move = 1 6.99421e-13 Iterations, force evaluations = 947 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1441 | 1.1441 | 1.1441 | 0.0 | 85.23 Neigh | 0.011053 | 0.011053 | 0.011053 | 0.0 | 0.82 Comm | 0.048928 | 0.048928 | 0.048928 | 0.0 | 3.64 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.07 Other | | 0.1371 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54162 ave 54162 max 54162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54162 Ave neighs/atom = 466.914 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 : 1651264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651264 -20.597274 -20.597274 6.2873077 -2.0324595 -0.33891221 21.233295 -20.597274 0 1651300 -20.597297 -20.597297 0.29569929 -0.17987981 0.10030342 0.96667424 -20.597297 0 1651400 -20.5973 -20.5973 0.011174234 -0.013186593 0.0090478402 0.037661456 -20.5973 0 1651492 -20.5973 -20.5973 -0.0047999178 -0.0037628625 -0.0065086817 -0.0041282092 -20.5973 0 Loop time of 0.318846 on 1 procs for 228 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 = -20.597274322 -20.5972997069 -20.5972997069 Force two-norm initial, final = 0.028229 1.17372e-05 Force max component initial, final = 0.0271621 8.32661e-06 Final line search alpha, max atom move = 1 8.32661e-06 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27033 | 0.27033 | 0.27033 | 0.0 | 84.78 Neigh | 0.0058577 | 0.0058577 | 0.0058577 | 0.0 | 1.84 Comm | 0.011395 | 0.011395 | 0.011395 | 0.0 | 3.57 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.07 Other | | 0.03098 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54167 ave 54167 max 54167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54167 Ave neighs/atom = 466.957 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 : 1651492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651492 -20.597207 -20.597207 0.53337462 0.39326657 -0.21123488 1.4180922 -20.597207 0 1651500 -20.597208 -20.597208 -0.24619824 -0.25093005 -0.24388862 -0.24377606 -20.597208 0 1651600 -20.597208 -20.597208 -0.086293546 0.049055204 -0.16367669 -0.14425915 -20.597208 0 1651700 -20.597208 -20.597208 -0.1315041 -0.19712333 -0.056830404 -0.14055858 -20.597208 0 1651800 -20.597208 -20.597208 -0.0052148591 -0.0064351769 0.0097874057 -0.018996806 -20.597208 0 1651900 -20.597208 -20.597208 -0.0048993181 0.0026046211 -0.0080286016 -0.0092739738 -20.597208 0 1652000 -20.597208 -20.597208 0.0039994621 0.0017282172 -0.0048695925 0.015139762 -20.597208 0 1652100 -20.597208 -20.597208 -0.00055549223 -0.0020117196 0.0019422933 -0.0015970505 -20.597208 0 1652200 -20.597208 -20.597208 1.1789863e-05 0.00020999456 0.00021672961 -0.00039135458 -20.597208 0 1652217 -20.597208 -20.597208 6.8569714e-05 7.6818623e-05 7.1109161e-05 5.7781356e-05 -20.597208 0 Loop time of 1.06229 on 1 procs for 725 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.597206542 -20.5972083419 -20.5972083419 Force two-norm initial, final = 0.00267172 3.62033e-07 Force max component initial, final = 0.00181419 9.82756e-08 Final line search alpha, max atom move = 0.5 4.91378e-08 Iterations, force evaluations = 725 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91868 | 0.91868 | 0.91868 | 0.0 | 86.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036756 | 0.036756 | 0.036756 | 0.0 | 3.46 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.07 Other | | 0.106 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54160 ave 54160 max 54160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54160 Ave neighs/atom = 466.897 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 : 1652217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652217 -20.598501 -20.598501 -5.7649604 1.5699248 -0.36321811 -18.501588 -20.598501 0 1652300 -20.59852 -20.59852 -0.85599348 0.30594204 -0.63604944 -2.237873 -20.59852 0 1652400 -20.598521 -20.598521 -0.040535839 -0.025695948 -0.061871982 -0.034039588 -20.598521 0 1652500 -20.598521 -20.598521 -0.0050157768 0.003100572 -0.0077263879 -0.010421515 -20.598521 0 1652600 -20.598521 -20.598521 -0.0033121589 0.0013524486 -0.00033454624 -0.010954379 -20.598521 0 1652635 -20.598521 -20.598521 0.0058557435 -0.00052053432 0.0085528463 0.0095349184 -20.598521 0 Loop time of 0.598498 on 1 procs for 418 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.5985006192 -20.5985205575 -20.5985205575 Force two-norm initial, final = 0.0245599 1.71699e-05 Force max component initial, final = 0.0236695 1.21982e-05 Final line search alpha, max atom move = 1 1.21982e-05 Iterations, force evaluations = 418 835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51122 | 0.51122 | 0.51122 | 0.0 | 85.42 Neigh | 0.0036411 | 0.0036411 | 0.0036411 | 0.0 | 0.61 Comm | 0.021172 | 0.021172 | 0.021172 | 0.0 | 3.54 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.07 Other | | 0.06193 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54157 ave 54157 max 54157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54157 Ave neighs/atom = 466.871 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 : 1652635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652635 -20.601179 -20.601179 -11.898965 3.0404879 -0.71054722 -38.026835 -20.601179 0 1652700 -20.601256 -20.601256 0.90428677 0.76686902 2.0124613 -0.066470046 -20.601256 0 1652800 -20.601259 -20.601259 0.039890687 -0.43369196 0.19095645 0.36240757 -20.601259 0 1652900 -20.601259 -20.601259 -0.028511016 -0.02202474 -0.01171002 -0.051798287 -20.601259 0 1653000 -20.601259 -20.601259 -0.0011668856 -0.00063136983 -0.00056893553 -0.0023003514 -20.601259 0 1653077 -20.601259 -20.601259 -0.00090457401 -2.6516129e-05 -0.00034836577 -0.0023388401 -20.601259 0 Loop time of 0.692325 on 1 procs for 442 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 = -20.6011788947 -20.601259056 -20.601259056 Force two-norm initial, final = 0.0503513 3.3078e-06 Force max component initial, final = 0.0486453 2.99191e-06 Final line search alpha, max atom move = 1 2.99191e-06 Iterations, force evaluations = 442 883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57463 | 0.57463 | 0.57463 | 0.0 | 83.00 Neigh | 0.012483 | 0.012483 | 0.012483 | 0.0 | 1.80 Comm | 0.024179 | 0.024179 | 0.024179 | 0.0 | 3.49 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.07 Other | | 0.08046 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54138 ave 54138 max 54138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54138 Ave neighs/atom = 466.707 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 : 1653077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653077 -20.605293 -20.605293 -17.626127 4.5659114 -0.41740587 -57.026887 -20.605293 0 1653100 -20.605458 -20.605458 -0.80386719 3.8031747 -7.418086 1.2033097 -20.605458 0 1653200 -20.605475 -20.605475 0.5117929 0.25772117 0.71501741 0.56264014 -20.605475 0 1653300 -20.605475 -20.605475 -0.04225293 -0.030590406 -0.060049934 -0.03611845 -20.605475 0 1653400 -20.605475 -20.605475 0.0097574984 0.0046060763 0.015586242 0.0090801771 -20.605475 0 1653500 -20.605475 -20.605475 -0.00025122898 -0.0006613385 0.00010756969 -0.00019991812 -20.605475 0 1653600 -20.605475 -20.605475 -9.1812063e-05 -0.00010851074 -5.2676607e-05 -0.00011424884 -20.605475 0 1653700 -20.605475 -20.605475 -1.0106529e-05 -1.4362039e-05 -1.6324148e-05 3.6659885e-07 -20.605475 0 1653783 -20.605475 -20.605475 -2.7521155e-09 2.4120549e-08 -2.1663554e-08 -1.0713342e-08 -20.605475 0 Loop time of 1.38977 on 1 procs for 706 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6052925223 -20.6054748882 -20.6054748882 Force two-norm initial, final = 0.0754851 4.45581e-10 Force max component initial, final = 0.0729409 9.39372e-11 Final line search alpha, max atom move = 0.5 4.69686e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1891 | 1.1891 | 1.1891 | 0.0 | 85.56 Neigh | 0.0097308 | 0.0097308 | 0.0097308 | 0.0 | 0.70 Comm | 0.043151 | 0.043151 | 0.043151 | 0.0 | 3.10 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.06 Other | | 0.1467 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54156 ave 54156 max 54156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54156 Ave neighs/atom = 466.862 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 : 1653783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653783 -20.610897 -20.610897 -23.544085 5.7809721 -0.43307989 -75.980147 -20.610897 0 1653800 -20.611174 -20.611174 -0.37343165 0.61908076 0.80427757 -2.5436533 -20.611174 0 1653900 -20.611225 -20.611225 -0.28958765 0.079190308 0.43957825 -1.3875315 -20.611225 0 1654000 -20.611225 -20.611225 -0.010663318 -0.019625358 0.03810442 -0.050469015 -20.611225 0 1654100 -20.611225 -20.611225 0.00076217134 0.031861604 -0.065524258 0.035949168 -20.611225 0 1654186 -20.611225 -20.611225 -3.2602118e-05 -0.00017721079 8.8210209e-05 -8.8057734e-06 -20.611225 0 Loop time of 0.738933 on 1 procs for 403 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 = -20.6108973377 -20.6112253334 -20.6112253334 Force two-norm initial, final = 0.10053 8.69668e-07 Force max component initial, final = 0.0971631 2.26548e-07 Final line search alpha, max atom move = 0.5 1.13274e-07 Iterations, force evaluations = 403 805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59563 | 0.59563 | 0.59563 | 0.0 | 80.61 Neigh | 0.034432 | 0.034432 | 0.034432 | 0.0 | 4.66 Comm | 0.027357 | 0.027357 | 0.027357 | 0.0 | 3.70 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.07 Other | | 0.08089 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54173 ave 54173 max 54173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54173 Ave neighs/atom = 467.009 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 : 1654186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654186 -20.618072 -20.618072 -29.441261 6.6076746 -0.070209867 -94.861249 -20.618072 0 1654200 -20.618486 -20.618486 -9.4796934 -4.2184896 -27.372041 3.1514507 -20.618486 0 1654300 -20.618589 -20.618589 1.6241472 -0.10708792 1.197124 3.7824054 -20.618589 0 1654400 -20.618591 -20.618591 -0.070459334 -0.084303065 -0.21306611 0.085991176 -20.618591 0 1654500 -20.618591 -20.618591 -0.013375192 -0.032347705 -0.0038535173 -0.0039243545 -20.618591 0 1654600 -20.618591 -20.618591 0.0013419413 0.00041911421 0.0014704702 0.0021362396 -20.618591 0 1654700 -20.618591 -20.618591 0.00065439858 0.0017299091 0.0017709667 -0.0015376801 -20.618591 0 1654800 -20.618591 -20.618591 -3.3905976e-05 3.1026017e-05 4.8740447e-05 -0.00018148439 -20.618591 0 1654900 -20.618591 -20.618591 -2.4392811e-05 -4.8534361e-05 -4.4899264e-05 2.0255194e-05 -20.618591 0 1655000 -20.618591 -20.618591 2.5921664e-05 5.4051516e-05 4.3168275e-05 -1.9454798e-05 -20.618591 0 1655100 -20.618591 -20.618591 -3.7677138e-05 -5.0764466e-05 -6.2150946e-05 -1.160039e-07 -20.618591 0 1655120 -20.618591 -20.618591 -7.8694183e-06 -1.6683391e-05 -1.7637796e-05 1.0712932e-05 -20.618591 0 Loop time of 1.68066 on 1 procs for 934 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 = -20.6180718338 -20.6185910986 -20.6185910986 Force two-norm initial, final = 0.125444 3.62777e-08 Force max component initial, final = 0.121275 2.25419e-08 Final line search alpha, max atom move = 1 2.25419e-08 Iterations, force evaluations = 934 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3914 | 1.3914 | 1.3914 | 0.0 | 82.79 Neigh | 0.03561 | 0.03561 | 0.03561 | 0.0 | 2.12 Comm | 0.062395 | 0.062395 | 0.062395 | 0.0 | 3.71 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.02 Modify | 0.0012202 | 0.0012202 | 0.0012202 | 0.0 | 0.07 Other | | 0.1898 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54200 ave 54200 max 54200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54200 Ave neighs/atom = 467.241 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 : 1655120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655120 -20.626914 -20.626914 -35.665459 6.7479107 -0.49384129 -113.25045 -20.626914 0 1655200 -20.627657 -20.627657 0.50472622 0.16725815 0.65961982 0.68730068 -20.627657 0 1655300 -20.62767 -20.62767 -0.14277764 -0.23814585 -0.36553462 0.17534755 -20.62767 0 1655400 -20.627671 -20.627671 0.021158024 0.036256545 -0.11495344 0.14217097 -20.627671 0 1655500 -20.627671 -20.627671 0.012356161 -0.00027015493 0.02741292 0.0099257188 -20.627671 0 1655600 -20.627671 -20.627671 -0.0042406344 0.0075771531 -0.021262341 0.00096328516 -20.627671 0 1655700 -20.627671 -20.627671 -0.00065744919 -0.00018097678 -0.0010151407 -0.00077623006 -20.627671 0 1655760 -20.627671 -20.627671 0.00049013581 0.0002418639 0.0006105279 0.00061801563 -20.627671 0 Loop time of 1.2547 on 1 procs for 640 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6269140207 -20.627670638 -20.627670638 Force two-norm initial, final = 0.149698 1.16058e-06 Force max component initial, final = 0.144734 7.89822e-07 Final line search alpha, max atom move = 1 7.89822e-07 Iterations, force evaluations = 640 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0072 | 1.0072 | 1.0072 | 0.0 | 80.28 Neigh | 0.033278 | 0.033278 | 0.033278 | 0.0 | 2.65 Comm | 0.074258 | 0.074258 | 0.074258 | 0.0 | 5.92 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.06 Other | | 0.139 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54212 ave 54212 max 54212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54212 Ave neighs/atom = 467.345 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 : 1655760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655760 -20.637514 -20.637514 -41.772193 5.9053156 -0.004989976 -131.21691 -20.637514 0 1655800 -20.638491 -20.638491 -2.9026997 -6.0718232 -7.8231783 5.1869023 -20.638491 0 1655900 -20.638551 -20.638551 -1.3750723 -0.15410344 -2.2650321 -1.7060813 -20.638551 0 1656000 -20.638552 -20.638552 -0.44518373 -0.87908238 -0.21068195 -0.24578687 -20.638552 0 1656100 -20.638552 -20.638552 0.093445585 0.13236138 0.27520163 -0.12722626 -20.638552 0 1656200 -20.638553 -20.638553 -0.010208766 -0.024975874 -0.0050188234 -0.00063160101 -20.638553 0 1656300 -20.638553 -20.638553 -6.8295833e-05 0.0007956445 0.0015063014 -0.0025068334 -20.638553 0 1656400 -20.638553 -20.638553 3.6925455e-05 -3.2528853e-05 5.5022534e-05 8.8282684e-05 -20.638553 0 1656500 -20.638553 -20.638553 2.4184139e-06 3.1198975e-06 1.5887189e-06 2.5466252e-06 -20.638553 0 1656523 -20.638553 -20.638553 -3.2799487e-07 -1.4159639e-07 -4.6859105e-07 -3.7379716e-07 -20.638553 0 Loop time of 1.38479 on 1 procs for 763 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 = -20.6375144095 -20.638552761 -20.638552761 Force two-norm initial, final = 0.17335 9.11913e-10 Force max component initial, final = 0.167625 5.98353e-10 Final line search alpha, max atom move = 1 5.98353e-10 Iterations, force evaluations = 763 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1413 | 1.1413 | 1.1413 | 0.0 | 82.42 Neigh | 0.041731 | 0.041731 | 0.041731 | 0.0 | 3.01 Comm | 0.050451 | 0.050451 | 0.050451 | 0.0 | 3.64 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.07 Other | | 0.1502 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54256 ave 54256 max 54256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54256 Ave neighs/atom = 467.724 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 : 1656523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656523 -20.649943 -20.649943 -48.04246 4.0235869 0.41386703 -148.56484 -20.649943 0 1656600 -20.651261 -20.651261 0.3619647 0.98115893 -1.1937858 1.298521 -20.651261 0 1656700 -20.651298 -20.651298 0.85764891 1.1880017 0.16963969 1.2153053 -20.651298 0 1656800 -20.651299 -20.651299 0.47075979 -0.1049519 0.88579388 0.63143739 -20.651299 0 1656900 -20.651299 -20.651299 0.06144704 0.20178197 -0.14242971 0.12498886 -20.651299 0 1657000 -20.6513 -20.6513 -0.13374983 -0.20566052 -0.085423972 -0.11016501 -20.6513 0 1657100 -20.6513 -20.6513 -0.011118971 -0.0091358878 0.035809882 -0.060030906 -20.6513 0 1657200 -20.6513 -20.6513 -0.0024242247 0.002317215 -0.019930565 0.010340676 -20.6513 0 1657300 -20.6513 -20.6513 -0.0042020397 -0.00021165911 -0.013086028 0.00069156756 -20.6513 0 1657400 -20.6513 -20.6513 -0.0014003048 -0.00037978087 -0.0026979444 -0.0011231891 -20.6513 0 1657500 -20.6513 -20.6513 -7.418949e-05 -0.00048817273 0.00062834107 -0.00036273681 -20.6513 0 1657539 -20.6513 -20.6513 0.00014906189 8.4788445e-05 0.00026610577 9.6291462e-05 -20.6513 0 Loop time of 1.85594 on 1 procs for 1016 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 = -20.6499425613 -20.6512995828 -20.6512995828 Force two-norm initial, final = 0.196168 3.79628e-07 Force max component initial, final = 0.189695 3.39613e-07 Final line search alpha, max atom move = 1 3.39613e-07 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4941 | 1.4941 | 1.4941 | 0.0 | 80.51 Neigh | 0.067015 | 0.067015 | 0.067015 | 0.0 | 3.61 Comm | 0.065911 | 0.065911 | 0.065911 | 0.0 | 3.55 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.02 Modify | 0.0012715 | 0.0012715 | 0.0012715 | 0.0 | 0.07 Other | | 0.2273 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54268 ave 54268 max 54268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54268 Ave neighs/atom = 467.828 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657539 -20.664193 -20.664193 -53.931895 0.90091917 1.2805525 -163.97716 -20.664193 0 1657600 -20.665828 -20.665828 -19.833171 -5.0616896 -18.799896 -35.637927 -20.665828 0 1657700 -20.665881 -20.665881 -0.59305884 0.72453311 -1.099568 -1.4041416 -20.665881 0 1657800 -20.665882 -20.665882 -0.015224069 -0.030429042 -0.0034097474 -0.011833416 -20.665882 0 1657900 -20.665882 -20.665882 0.0010926793 0.0017803878 0.0016807027 -0.00018305267 -20.665882 0 1658000 -20.665882 -20.665882 -0.00020077797 -0.00021007745 -0.00031317964 -7.9076827e-05 -20.665882 0 1658100 -20.665882 -20.665882 -1.6770202e-06 -2.1908497e-06 -1.106444e-06 -1.7337669e-06 -20.665882 0 1658200 -20.665882 -20.665882 -1.2692621e-08 -5.272246e-09 -2.1477934e-08 -1.1327684e-08 -20.665882 0 1658211 -20.665882 -20.665882 3.0674629e-08 9.5419109e-09 4.8173531e-08 3.4308445e-08 -20.665882 0 Loop time of 1.21694 on 1 procs for 672 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 = -20.6641931414 -20.6658816382 -20.6658816382 Force two-norm initial, final = 0.216501 8.56791e-11 Force max component initial, final = 0.209261 6.14442e-11 Final line search alpha, max atom move = 1 6.14442e-11 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96629 | 0.96629 | 0.96629 | 0.0 | 79.40 Neigh | 0.074531 | 0.074531 | 0.074531 | 0.0 | 6.12 Comm | 0.045367 | 0.045367 | 0.045367 | 0.0 | 3.73 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.07 Other | | 0.1298 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54342 ave 54342 max 54342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54342 Ave neighs/atom = 468.466 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 : 1658211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658211 -20.68012 -20.68012 -58.49483 -3.3788192 2.7856999 -174.89137 -20.68012 0 1658300 -20.682083 -20.682083 1.987763 0.051672129 1.3662507 4.5453662 -20.682083 0 1658400 -20.682099 -20.682099 0.044448552 0.06097323 0.091741454 -0.019369027 -20.682099 0 1658500 -20.6821 -20.6821 -0.048868393 0.0067323219 -0.21340165 0.060064144 -20.6821 0 1658600 -20.6821 -20.6821 0.024270713 0.01171943 0.037727649 0.02336506 -20.6821 0 1658700 -20.6821 -20.6821 -2.3226159e-06 -1.690175e-06 -0.00012268842 0.00011741075 -20.6821 0 1658753 -20.6821 -20.6821 -2.7053615e-05 -1.154681e-05 -8.0169218e-06 -6.1597113e-05 -20.6821 0 Loop time of 0.986533 on 1 procs for 542 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 = -20.6801201218 -20.6820996017 -20.6820996017 Force two-norm initial, final = 0.231128 1.32618e-07 Force max component initial, final = 0.223056 7.85644e-08 Final line search alpha, max atom move = 1 7.85644e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78349 | 0.78349 | 0.78349 | 0.0 | 79.42 Neigh | 0.059125 | 0.059125 | 0.059125 | 0.0 | 5.99 Comm | 0.037299 | 0.037299 | 0.037299 | 0.0 | 3.78 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.07 Other | | 0.1058 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54418 ave 54418 max 54418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54418 Ave neighs/atom = 469.121 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 : 1658753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658753 -20.697276 -20.697276 -61.276082 -9.3445052 5.8731107 -180.35685 -20.697276 0 1658800 -20.699318 -20.699318 3.1824269 15.203853 -6.5211917 0.86461944 -20.699318 0 1658900 -20.699435 -20.699435 0.75563133 0.07677368 1.327028 0.86309231 -20.699435 0 1659000 -20.699435 -20.699435 0.0057309341 0.067678368 -0.023687403 -0.026798163 -20.699435 0 1659100 -20.699435 -20.699435 0.00020604775 0.00019634358 0.00020468529 0.00021711438 -20.699435 0 1659200 -20.699435 -20.699435 4.5918135e-06 4.3827404e-06 1.8866223e-06 7.5060778e-06 -20.699435 0 1659300 -20.699435 -20.699435 8.8145637e-08 1.3355217e-07 -3.6409477e-08 1.6729422e-07 -20.699435 0 1659400 -20.699435 -20.699435 -1.4418344e-09 -1.8914605e-08 -6.927214e-08 8.3861242e-08 -20.699435 0 1659467 -20.699435 -20.699435 8.3160036e-11 1.1750625e-10 -1.4310695e-11 1.4628455e-10 -20.699435 0 Loop time of 1.32007 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6972755615 -20.6994351691 -20.6994351691 Force two-norm initial, final = 0.238833 6.18986e-13 Force max component initial, final = 0.229881 1.86468e-13 Final line search alpha, max atom move = 1 1.86468e-13 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0554 | 1.0554 | 1.0554 | 0.0 | 79.95 Neigh | 0.070262 | 0.070262 | 0.070262 | 0.0 | 5.32 Comm | 0.049763 | 0.049763 | 0.049763 | 0.0 | 3.77 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.08 Other | | 0.1435 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54477 ave 54477 max 54477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54477 Ave neighs/atom = 469.629 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 : 1659467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659467 -20.714785 -20.714785 -61.159731 -17.28718 10.269724 -176.46174 -20.714785 0 1659500 -20.716714 -20.716714 -8.8990235 -11.541109 -5.9673193 -9.1886417 -20.716714 0 1659600 -20.716891 -20.716891 0.74452523 1.5131708 3.5370382 -2.8166333 -20.716891 0 1659700 -20.716896 -20.716896 -0.034649823 0.15280576 -0.18663537 -0.070119858 -20.716896 0 1659800 -20.716897 -20.716897 0.038524182 -0.040658128 0.065346033 0.090884641 -20.716897 0 1659900 -20.716897 -20.716897 0.042629255 0.061605033 0.050049334 0.016233397 -20.716897 0 1660000 -20.716897 -20.716897 0.012083031 0.00029772031 0.018435628 0.017515746 -20.716897 0 1660100 -20.716897 -20.716897 0.0032177233 0.0034768621 0.0034259826 0.0027503252 -20.716897 0 1660173 -20.716897 -20.716897 6.6142553e-07 0.00013184267 -0.00014281065 1.295226e-05 -20.716897 0 Loop time of 1.77348 on 1 procs for 706 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7147846667 -20.7168974296 -20.7168974296 Force two-norm initial, final = 0.234825 6.61815e-07 Force max component initial, final = 0.224774 1.81799e-07 Final line search alpha, max atom move = 0.5 9.08993e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4254 | 1.4254 | 1.4254 | 0.0 | 80.37 Neigh | 0.069155 | 0.069155 | 0.069155 | 0.0 | 3.90 Comm | 0.061392 | 0.061392 | 0.061392 | 0.0 | 3.46 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.05 Other | | 0.2165 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54526 ave 54526 max 54526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54526 Ave neighs/atom = 470.052 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 : 1660173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660173 -20.731188 -20.731188 -57.176049 -26.804926 16.076571 -160.79979 -20.731188 0 1660200 -20.732749 -20.732749 4.281333 9.9549039 23.576942 -20.687847 -20.732749 0 1660300 -20.732922 -20.732922 -3.8311448 -1.0558093 -7.8245072 -2.613118 -20.732922 0 1660400 -20.732928 -20.732928 0.17117011 0.11510552 0.0040151606 0.39438965 -20.732928 0 1660500 -20.732928 -20.732928 -0.0019024166 0.0012394589 -0.0037464883 -0.0032002204 -20.732928 0 1660600 -20.732928 -20.732928 -0.00032692679 -1.0700513e-05 0.00012390115 -0.001093981 -20.732928 0 1660700 -20.732928 -20.732928 5.0756841e-07 -3.9690291e-06 4.7027343e-06 7.8900004e-07 -20.732928 0 1660800 -20.732928 -20.732928 -1.9314764e-09 -1.5404488e-09 1.6683475e-08 -2.0937456e-08 -20.732928 0 1660891 -20.732928 -20.732928 -5.4581163e-09 -3.4696366e-09 -8.1393892e-09 -4.765323e-09 -20.732928 0 Loop time of 1.39329 on 1 procs for 718 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.73118792 -20.7329280138 -20.7329280138 Force two-norm initial, final = 0.216393 1.30715e-11 Force max component initial, final = 0.204699 1.03553e-11 Final line search alpha, max atom move = 1 1.03553e-11 Iterations, force evaluations = 718 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1335 | 1.1335 | 1.1335 | 0.0 | 81.35 Neigh | 0.04722 | 0.04722 | 0.04722 | 0.0 | 3.39 Comm | 0.043498 | 0.043498 | 0.043498 | 0.0 | 3.12 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.06 Other | | 0.1682 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7779 ave 7779 max 7779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54530 ave 54530 max 54530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54530 Ave neighs/atom = 470.086 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 : 1660891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660891 -20.744486 -20.744486 -46.495248 -37.49995 24.623913 -126.60971 -20.744486 0 1660900 -20.745218 -20.745218 -13.427091 -2.9651722 -5.6659512 -31.650148 -20.745218 0 1661000 -20.745564 -20.745564 -1.6715795 -4.3558383 -3.8367483 3.1778482 -20.745564 0 1661100 -20.74557 -20.74557 -0.11036627 -0.47627538 0.08125362 0.063922947 -20.74557 0 1661200 -20.74557 -20.74557 0.047758722 -0.023169164 0.23028504 -0.063839706 -20.74557 0 1661300 -20.74557 -20.74557 -0.065360486 -0.074506473 -0.088728713 -0.032846272 -20.74557 0 1661400 -20.74557 -20.74557 -0.00012985552 -9.0827963e-06 -9.619083e-05 -0.00028429293 -20.74557 0 1661500 -20.74557 -20.74557 -3.975695e-07 -8.9634691e-08 -2.4369352e-07 -8.5938029e-07 -20.74557 0 1661562 -20.74557 -20.74557 -2.1551097e-11 -1.0626189e-07 -3.1548063e-08 1.3774531e-07 -20.74557 0 Loop time of 1.2992 on 1 procs for 671 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7444858713 -20.7455702356 -20.7455702356 Force two-norm initial, final = 0.177054 5.18521e-10 Force max component initial, final = 0.16109 1.75277e-10 Final line search alpha, max atom move = 1 1.75277e-10 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0133 | 1.0133 | 1.0133 | 0.0 | 78.00 Neigh | 0.099838 | 0.099838 | 0.099838 | 0.0 | 7.68 Comm | 0.053746 | 0.053746 | 0.053746 | 0.0 | 4.14 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.06 Other | | 0.1313 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54550 ave 54550 max 54550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54550 Ave neighs/atom = 470.259 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 : 1661562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661562 -20.752727 -20.752727 -28.626062 -44.260342 34.62612 -76.243964 -20.752727 0 1661600 -20.753102 -20.753102 0.96116996 2.5212158 -5.3449241 5.7072181 -20.753102 0 1661700 -20.753135 -20.753135 0.028830786 -0.050086292 -0.073462071 0.21004072 -20.753135 0 1661800 -20.753135 -20.753135 0.057947469 0.063733172 0.043122913 0.066986323 -20.753135 0 1661900 -20.753135 -20.753135 -0.022586447 -0.0030242124 -0.017318961 -0.047416168 -20.753135 0 1662000 -20.753135 -20.753135 0.002373356 -1.6995518e-05 0.0037171399 0.0034199235 -20.753135 0 1662100 -20.753135 -20.753135 -0.0017346667 -0.0018424314 -0.00048475288 -0.0028768159 -20.753135 0 1662200 -20.753135 -20.753135 0.0013744021 0.0025544428 0.00042517136 0.0011435922 -20.753135 0 1662268 -20.753135 -20.753135 5.8486489e-07 -4.1653316e-06 -1.0053087e-05 1.5973013e-05 -20.753135 0 Loop time of 1.28713 on 1 procs for 706 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7527267012 -20.7531354597 -20.7531354597 Force two-norm initial, final = 0.123841 2.87185e-07 Force max component initial, final = 0.0969686 5.64392e-08 Final line search alpha, max atom move = 0.5 2.82196e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0847 | 1.0847 | 1.0847 | 0.0 | 84.27 Neigh | 0.028638 | 0.028638 | 0.028638 | 0.0 | 2.22 Comm | 0.044332 | 0.044332 | 0.044332 | 0.0 | 3.44 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.06 Other | | 0.1285 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54312 ave 54312 max 54312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54312 Ave neighs/atom = 468.207 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 : 1662268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662268 -20.755024 -20.755024 -7.298298 -45.648444 43.237331 -19.483781 -20.755024 0 1662300 -20.755076 -20.755076 1.7888625 0.23345484 2.8725264 2.2606064 -20.755076 0 1662400 -20.755078 -20.755078 0.22628291 0.3511832 -0.083132742 0.41079828 -20.755078 0 1662500 -20.755079 -20.755079 -0.090891571 -0.6270191 0.20358425 0.15076015 -20.755079 0 1662600 -20.755079 -20.755079 -0.033045641 0.036537487 -0.10824389 -0.027430521 -20.755079 0 1662700 -20.755079 -20.755079 0.032196551 -0.031936161 0.086693905 0.041831909 -20.755079 0 1662800 -20.755079 -20.755079 0.00044669119 0.0027483189 -1.3566715e-05 -0.0013946786 -20.755079 0 1662819 -20.755079 -20.755079 -0.00046361467 2.4304681e-05 0.00033235027 -0.001747499 -20.755079 0 Loop time of 0.962386 on 1 procs for 551 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7550236071 -20.7550787833 -20.7550787833 Force two-norm initial, final = 0.084219 2.26953e-06 Force max component initial, final = 0.0580432 2.22204e-06 Final line search alpha, max atom move = 1 2.22204e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83165 | 0.83165 | 0.83165 | 0.0 | 86.42 Neigh | 0.0071657 | 0.0071657 | 0.0071657 | 0.0 | 0.74 Comm | 0.030793 | 0.030793 | 0.030793 | 0.0 | 3.20 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.06 Other | | 0.092 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54341 ave 54341 max 54341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54341 Ave neighs/atom = 468.457 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 : 1662819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662819 -20.752211 -20.752211 11.054727 -44.031167 47.764474 29.430875 -20.752211 0 1662900 -20.752285 -20.752285 0.51685832 1.5010062 -0.66240303 0.7119718 -20.752285 0 1663000 -20.752288 -20.752288 -0.0037277178 0.021271382 0.035662505 -0.06811704 -20.752288 0 1663100 -20.752288 -20.752288 -0.0033781286 -0.0018266374 -0.0043117551 -0.0039959934 -20.752288 0 1663200 -20.752288 -20.752288 1.2348218e-05 -0.00014391022 0.00010963604 7.1318836e-05 -20.752288 0 1663300 -20.752288 -20.752288 8.128475e-07 1.319297e-06 7.4008629e-07 3.7915919e-07 -20.752288 0 1663378 -20.752288 -20.752288 -3.936004e-09 -4.5228344e-09 8.6332605e-10 -8.1485037e-09 -20.752288 0 Loop time of 0.92675 on 1 procs for 559 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 = -20.7522113908 -20.7522879302 -20.7522879302 Force two-norm initial, final = 0.0914632 1.25598e-11 Force max component initial, final = 0.0607303 1.03602e-11 Final line search alpha, max atom move = 1 1.03602e-11 Iterations, force evaluations = 559 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.788 | 0.788 | 0.788 | 0.0 | 85.03 Neigh | 0.0045078 | 0.0045078 | 0.0045078 | 0.0 | 0.49 Comm | 0.032544 | 0.032544 | 0.032544 | 0.0 | 3.51 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.07 Other | | 0.1009 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54328 ave 54328 max 54328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54328 Ave neighs/atom = 468.345 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 : 1663378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663378 -20.753339 -20.753339 -4.0339496 -0.65335576 -0.50776636 -10.940727 -20.753339 0 1663400 -20.753346 -20.753346 0.049522422 0.069680692 0.034957538 0.043929036 -20.753346 0 1663500 -20.753347 -20.753347 0.075763829 0.11071004 0.076892279 0.039689164 -20.753347 0 1663600 -20.753347 -20.753347 -0.015820092 0.0059576443 -0.003147953 -0.050269967 -20.753347 0 1663700 -20.753347 -20.753347 -0.0032126985 -0.0042712373 -0.0072038688 0.0018370107 -20.753347 0 1663733 -20.753347 -20.753347 -1.2882921e-06 -1.8160948e-05 2.0665782e-05 -6.3697106e-06 -20.753347 0 Loop time of 0.787788 on 1 procs for 355 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7533392148 -20.753346878 -20.753346878 Force two-norm initial, final = 0.0145462 4.57184e-07 Force max component initial, final = 0.0139118 1.10216e-07 Final line search alpha, max atom move = 0.5 5.5108e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65503 | 0.65503 | 0.65503 | 0.0 | 83.15 Neigh | 0.0026309 | 0.0026309 | 0.0026309 | 0.0 | 0.33 Comm | 0.020719 | 0.020719 | 0.020719 | 0.0 | 2.63 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.05 Other | | 0.1089 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54268 ave 54268 max 54268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54268 Ave neighs/atom = 467.828 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 : 1663733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663733 -20.747469 -20.747469 23.371188 -38.824111 48.207808 60.729866 -20.747469 0 1663800 -20.747698 -20.747698 0.38147542 -1.8391007 4.5201605 -1.5366336 -20.747698 0 1663900 -20.747702 -20.747702 -0.32745633 -0.57663851 -0.038925092 -0.36680539 -20.747702 0 1664000 -20.747702 -20.747702 0.024922703 0.025698053 0.0056774719 0.043392586 -20.747702 0 1664100 -20.747702 -20.747702 0.00022401964 -0.00031695675 0.00066679546 0.0003222202 -20.747702 0 1664119 -20.747702 -20.747702 -0.0012428399 -0.0013038532 -0.0011265272 -0.0012981392 -20.747702 0 Loop time of 0.637698 on 1 procs for 386 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 = -20.7474689489 -20.747701596 -20.747701596 Force two-norm initial, final = 0.112596 4.44139e-06 Force max component initial, final = 0.0772191 1.65856e-06 Final line search alpha, max atom move = 1 1.65856e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52494 | 0.52494 | 0.52494 | 0.0 | 82.32 Neigh | 0.021407 | 0.021407 | 0.021407 | 0.0 | 3.36 Comm | 0.02296 | 0.02296 | 0.02296 | 0.0 | 3.60 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.07 Other | | 0.06784 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54332 ave 54332 max 54332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54332 Ave neighs/atom = 468.379 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 : 1664119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664119 -20.740445 -20.740445 30.175759 -31.535145 44.651996 77.410426 -20.740445 0 1664200 -20.740787 -20.740787 -3.8314471 -3.3855397 -6.6009724 -1.507829 -20.740787 0 1664300 -20.740789 -20.740789 -0.29671458 -0.41649987 -0.27945913 -0.19418475 -20.740789 0 1664400 -20.740789 -20.740789 0.00062010152 0.0012968219 0.0029655847 -0.0024021021 -20.740789 0 1664500 -20.740789 -20.740789 0.00020951602 0.00015633926 0.00025041675 0.00022179205 -20.740789 0 1664600 -20.740789 -20.740789 7.2024287e-06 2.5202842e-05 -1.7912271e-05 1.4316715e-05 -20.740789 0 1664691 -20.740789 -20.740789 3.0155461e-09 -1.3204099e-08 -1.5103813e-08 3.735455e-08 -20.740789 0 Loop time of 1.78915 on 1 procs for 572 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7404447653 -20.740788952 -20.740788952 Force two-norm initial, final = 0.123765 6.28754e-11 Force max component initial, final = 0.0984457 4.75027e-11 Final line search alpha, max atom move = 1 4.75027e-11 Iterations, force evaluations = 572 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5167 | 1.5167 | 1.5167 | 0.0 | 84.77 Neigh | 0.021211 | 0.021211 | 0.021211 | 0.0 | 1.19 Comm | 0.083469 | 0.083469 | 0.083469 | 0.0 | 4.67 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.04 Other | | 0.1669 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54350 ave 54350 max 54350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54350 Ave neighs/atom = 468.534 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 : 1664691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664691 -20.733609 -20.733609 29.349731 -25.852393 38.200633 75.700954 -20.733609 0 1664700 -20.733848 -20.733848 13.269062 28.06515 31.271929 -19.529895 -20.733848 0 1664800 -20.733944 -20.733944 -0.0439579 -0.042684538 -0.068326314 -0.020862848 -20.733944 0 1664900 -20.733944 -20.733944 -0.19586068 -0.11164156 -0.31276248 -0.16317799 -20.733944 0 1664996 -20.733944 -20.733944 -0.00032418694 -0.00042310279 -0.00057922871 2.9770693e-05 -20.733944 0 Loop time of 0.549128 on 1 procs for 305 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7336087994 -20.7339440245 -20.7339440245 Force two-norm initial, final = 0.116167 2.02488e-06 Force max component initial, final = 0.0962933 7.36894e-07 Final line search alpha, max atom move = 1 7.36894e-07 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4476 | 0.4476 | 0.4476 | 0.0 | 81.51 Neigh | 0.020604 | 0.020604 | 0.020604 | 0.0 | 3.75 Comm | 0.017118 | 0.017118 | 0.017118 | 0.0 | 3.12 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.06 Other | | 0.06338 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54369 ave 54369 max 54369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54369 Ave neighs/atom = 468.698 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 : 1664996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664996 -20.727782 -20.727782 24.89327 -19.827478 29.42975 65.077539 -20.727782 0 1665000 -20.727832 -20.727832 -43.334567 -77.594495 -62.735363 10.326157 -20.727832 0 1665100 -20.72803 -20.72803 0.37922599 0.31469315 1.4493776 -0.62639279 -20.72803 0 1665200 -20.728031 -20.728031 0.44933019 0.69257602 0.47375641 0.18165813 -20.728031 0 1665300 -20.728031 -20.728031 0.035474787 0.033177654 -0.060334468 0.13358117 -20.728031 0 1665400 -20.728031 -20.728031 -0.050581357 -0.036395951 -0.079894746 -0.035453372 -20.728031 0 1665500 -20.728031 -20.728031 -0.015143172 -0.020132309 -0.0014086464 -0.023888561 -20.728031 0 1665600 -20.728031 -20.728031 -0.0018978755 -0.0058495563 -0.01060275 0.01075868 -20.728031 0 1665700 -20.728031 -20.728031 2.2182881e-07 -0.00031290945 0.00023334151 8.0233425e-05 -20.728031 0 1665709 -20.728031 -20.728031 -1.4345762e-05 -2.7715696e-05 -2.1464772e-06 -1.3175113e-05 -20.728031 0 Loop time of 1.13126 on 1 procs for 713 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7277824706 -20.7280309745 -20.7280309745 Force two-norm initial, final = 0.0973364 5.15718e-07 Force max component initial, final = 0.0827992 1.12763e-07 Final line search alpha, max atom move = 0.5 5.63816e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95931 | 0.95931 | 0.95931 | 0.0 | 84.80 Neigh | 0.014049 | 0.014049 | 0.014049 | 0.0 | 1.24 Comm | 0.036449 | 0.036449 | 0.036449 | 0.0 | 3.22 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.07 Other | | 0.1205 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54431 ave 54431 max 54431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54431 Ave neighs/atom = 469.233 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 : 1665709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665709 -20.723392 -20.723392 19.222433 -13.51991 21.178695 50.008515 -20.723392 0 1665800 -20.723536 -20.723536 -0.1937294 0.42232614 -0.97356242 -0.029951925 -20.723536 0 1665900 -20.723537 -20.723537 0.3850642 0.48025931 0.61252047 0.062412819 -20.723537 0 1666000 -20.723537 -20.723537 -0.065282452 -0.52503716 0.20797639 0.12121342 -20.723537 0 1666100 -20.723538 -20.723538 -0.027323923 0.0041057166 -0.142379 0.056301513 -20.723538 0 1666200 -20.723538 -20.723538 0.002073315 0.0011980153 0.017670618 -0.012648688 -20.723538 0 1666300 -20.723538 -20.723538 -0.0093111716 -0.020590808 -0.03707818 0.029735473 -20.723538 0 1666400 -20.723538 -20.723538 0.0011091426 0.0032942808 0.0019876143 -0.0019544673 -20.723538 0 1666426 -20.723538 -20.723538 1.234636e-05 5.2743617e-05 0.0001573597 -0.00017306424 -20.723538 0 Loop time of 1.25998 on 1 procs for 717 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7233917074 -20.7235375528 -20.7235375528 Force two-norm initial, final = 0.0735313 1.46133e-06 Force max component initial, final = 0.063639 4.18349e-07 Final line search alpha, max atom move = 0.5 2.09175e-07 Iterations, force evaluations = 717 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0584 | 1.0584 | 1.0584 | 0.0 | 84.00 Neigh | 0.032952 | 0.032952 | 0.032952 | 0.0 | 2.62 Comm | 0.058579 | 0.058579 | 0.058579 | 0.0 | 4.65 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.06 Other | | 0.1092 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54389 ave 54389 max 54389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54389 Ave neighs/atom = 468.871 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 : 1666426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666426 -20.720678 -20.720678 11.498589 -8.4571182 12.25046 30.702426 -20.720678 0 1666500 -20.720736 -20.720736 0.15957392 0.0065477393 0.21612381 0.25605023 -20.720736 0 1666600 -20.720736 -20.720736 0.025616733 -0.0098031356 -0.012354536 0.09900787 -20.720736 0 1666700 -20.720736 -20.720736 0.021877471 0.028295959 0.026282835 0.011053618 -20.720736 0 1666800 -20.720736 -20.720736 9.2821576e-05 -0.00017690294 8.3598703e-05 0.00037176897 -20.720736 0 1666900 -20.720736 -20.720736 4.7691207e-05 -0.0016742707 0.0015852677 0.00023207664 -20.720736 0 1667000 -20.720736 -20.720736 -0.001060905 -0.0013713974 -0.0010038454 -0.00080747216 -20.720736 0 1667100 -20.720736 -20.720736 -9.8472711e-06 8.0513444e-06 -2.3564923e-05 -1.4028235e-05 -20.720736 0 1667132 -20.720736 -20.720736 -7.5957804e-09 8.6676869e-08 1.3851017e-07 -2.4797438e-07 -20.720736 0 Loop time of 1.18829 on 1 procs for 706 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.720678137 -20.7207360523 -20.7207360523 Force two-norm initial, final = 0.0449139 5.44471e-09 Force max component initial, final = 0.0390767 1.30611e-09 Final line search alpha, max atom move = 0.5 6.53056e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99786 | 0.99786 | 0.99786 | 0.0 | 83.97 Neigh | 0.0099103 | 0.0099103 | 0.0099103 | 0.0 | 0.83 Comm | 0.060899 | 0.060899 | 0.060899 | 0.0 | 5.12 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.06 Other | | 0.1187 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54357 ave 54357 max 54357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54357 Ave neighs/atom = 468.595 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 : 1667132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667132 -20.719745 -20.719745 3.859585 -3.3345634 4.1792136 10.734105 -20.719745 0 1667200 -20.719753 -20.719753 0.069624458 0.27686896 -0.1597741 0.091778509 -20.719753 0 1667300 -20.719754 -20.719754 0.091287507 -0.12882783 -0.045169704 0.44786006 -20.719754 0 1667400 -20.719754 -20.719754 0.024397462 -0.070034348 0.0945765 0.048650235 -20.719754 0 1667500 -20.719754 -20.719754 0.031127318 -0.0030818272 0.059862499 0.036601281 -20.719754 0 1667600 -20.719754 -20.719754 -0.0029839056 -0.0008073394 -0.0055280634 -0.0026163141 -20.719754 0 1667700 -20.719754 -20.719754 -4.6073603e-05 0.00016348728 -0.0001959071 -0.00010580099 -20.719754 0 1667701 -20.719754 -20.719754 -0.00015472615 -0.00021270539 -8.6712897e-05 -0.00016476017 -20.719754 0 Loop time of 0.943496 on 1 procs for 569 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7197446665 -20.7197536792 -20.7197536792 Force two-norm initial, final = 0.0159171 3.62682e-07 Force max component initial, final = 0.0136632 2.7076e-07 Final line search alpha, max atom move = 1 2.7076e-07 Iterations, force evaluations = 569 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80582 | 0.80582 | 0.80582 | 0.0 | 85.41 Neigh | 0.003567 | 0.003567 | 0.003567 | 0.0 | 0.38 Comm | 0.028808 | 0.028808 | 0.028808 | 0.0 | 3.05 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.06 Other | | 0.1046 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54375 ave 54375 max 54375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54375 Ave neighs/atom = 468.75 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 : 1667701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667701 -20.720614 -20.720614 -3.6488793 1.8091743 -3.6068478 -9.1489646 -20.720614 0 1667800 -20.72062 -20.72062 -0.15033045 -0.095212031 -0.31516094 -0.040618362 -20.72062 0 1667900 -20.720621 -20.720621 0.10532201 -0.05400796 0.19467399 0.17529999 -20.720621 0 1668000 -20.720621 -20.720621 0.057392922 0.15591414 0.031523738 -0.01525911 -20.720621 0 1668100 -20.720621 -20.720621 -0.00011315951 -0.0001842045 -0.00018458917 2.9315126e-05 -20.720621 0 1668129 -20.720621 -20.720621 -6.9560316e-05 -3.4934522e-05 -7.9548863e-05 -9.4197561e-05 -20.720621 0 Loop time of 0.60749 on 1 procs for 428 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 = -20.7206139563 -20.7206206391 -20.7206206391 Force two-norm initial, final = 0.0132845 3.88128e-07 Force max component initial, final = 0.0116459 1.19906e-07 Final line search alpha, max atom move = 0.5 5.99531e-08 Iterations, force evaluations = 428 855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52099 | 0.52099 | 0.52099 | 0.0 | 85.76 Neigh | 0.0022352 | 0.0022352 | 0.0022352 | 0.0 | 0.37 Comm | 0.021538 | 0.021538 | 0.021538 | 0.0 | 3.55 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.07 Other | | 0.06218 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54327 ave 54327 max 54327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54327 Ave neighs/atom = 468.336 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 : 1668129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668129 -20.723261 -20.723261 -10.849021 7.2953338 -11.27271 -28.569686 -20.723261 0 1668200 -20.72331 -20.72331 -0.60961133 -0.74547026 -0.048544801 -1.0348189 -20.72331 0 1668300 -20.723311 -20.723311 0.082103079 0.027100284 0.19044248 0.028766471 -20.723311 0 1668400 -20.723311 -20.723311 -0.1902076 -0.33045457 0.25851112 -0.49867936 -20.723311 0 1668500 -20.723311 -20.723311 0.00015555671 0.0016744477 0.00016725853 -0.0013750361 -20.723311 0 1668586 -20.723311 -20.723311 -6.2530869e-05 -5.7931944e-05 -7.8951548e-05 -5.0709116e-05 -20.723311 0 Loop time of 0.672914 on 1 procs for 457 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 = -20.7232609206 -20.7233114469 -20.7233114469 Force two-norm initial, final = 0.0414973 1.41643e-07 Force max component initial, final = 0.0363658 1.00488e-07 Final line search alpha, max atom move = 1 1.00488e-07 Iterations, force evaluations = 457 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56599 | 0.56599 | 0.56599 | 0.0 | 84.11 Neigh | 0.01349 | 0.01349 | 0.01349 | 0.0 | 2.00 Comm | 0.024151 | 0.024151 | 0.024151 | 0.0 | 3.59 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.06 Other | | 0.06878 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54335 ave 54335 max 54335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54335 Ave neighs/atom = 468.405 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 : 1668586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668586 -20.727583 -20.727583 -17.25602 12.71345 -18.734169 -45.747342 -20.727583 0 1668600 -20.72769 -20.72769 2.5865501 4.3759302 3.1200994 0.26362067 -20.72769 0 1668700 -20.727713 -20.727713 -0.39158176 -0.21964631 -0.65726075 -0.29783822 -20.727713 0 1668800 -20.727714 -20.727714 0.12218273 0.10225397 0.26468398 -0.00038975752 -20.727714 0 1668900 -20.727714 -20.727714 0.0025933112 -0.0025697724 0.015388775 -0.0050390688 -20.727714 0 1668999 -20.727714 -20.727714 8.6571192e-05 2.3605923e-05 0.00026039215 -2.4284492e-05 -20.727714 0 Loop time of 0.624803 on 1 procs for 413 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 = -20.727583387 -20.7277136754 -20.7277136754 Force two-norm initial, final = 0.0670538 3.36244e-07 Force max component initial, final = 0.0582256 3.3138e-07 Final line search alpha, max atom move = 1 3.3138e-07 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52335 | 0.52335 | 0.52335 | 0.0 | 83.76 Neigh | 0.016139 | 0.016139 | 0.016139 | 0.0 | 2.58 Comm | 0.022225 | 0.022225 | 0.022225 | 0.0 | 3.56 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.07 Other | | 0.06253 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54303 ave 54303 max 54303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54303 Ave neighs/atom = 468.129 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 : 1668999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668999 -20.73335 -20.73335 -22.36815 18.127165 -25.845284 -59.386333 -20.73335 0 1669000 -20.733362 -20.733362 10.920737 22.273252 6.6744048 3.8145549 -20.733362 0 1669100 -20.733568 -20.733568 1.0788996 2.6953312 -1.0287558 1.5701234 -20.733568 0 1669200 -20.733575 -20.733575 0.27912432 1.0382688 -0.22350491 0.022609043 -20.733575 0 1669300 -20.733576 -20.733576 0.047627347 -0.27745627 0.024212399 0.39612591 -20.733576 0 1669400 -20.733576 -20.733576 0.0045009161 -0.0074677122 -0.0095428554 0.030513316 -20.733576 0 1669500 -20.733576 -20.733576 0.010626041 0.012964465 0.0015819027 0.017331755 -20.733576 0 1669600 -20.733576 -20.733576 0.0038308572 0.0057770796 0.0034619957 0.0022534962 -20.733576 0 1669700 -20.733576 -20.733576 0.0020292678 0.0036031931 0.00091217935 0.001572431 -20.733576 0 1669726 -20.733576 -20.733576 -3.2871628e-05 -6.8520122e-05 -7.3647669e-05 4.3552906e-05 -20.733576 0 Loop time of 1.34449 on 1 procs for 727 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.733349592 -20.7335758814 -20.7335758814 Force two-norm initial, final = 0.0883239 7.87549e-07 Force max component initial, final = 0.0755738 2.24343e-07 Final line search alpha, max atom move = 0.5 1.12171e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1452 | 1.1452 | 1.1452 | 0.0 | 85.17 Neigh | 0.026007 | 0.026007 | 0.026007 | 0.0 | 1.93 Comm | 0.040189 | 0.040189 | 0.040189 | 0.0 | 2.99 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.06 Other | | 0.1322 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54302 ave 54302 max 54302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54302 Ave neighs/atom = 468.121 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 : 1669726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669726 -20.740117 -20.740117 -26.475551 23.244723 -32.859788 -69.811587 -20.740117 0 1669800 -20.74042 -20.74042 1.9103001 -3.1909859 9.2575187 -0.33563266 -20.74042 0 1669900 -20.740426 -20.740426 0.00097541521 0.066708403 0.056978956 -0.12076111 -20.740426 0 1670000 -20.740426 -20.740426 0.01770304 0.052741014 0.017376864 -0.017008759 -20.740426 0 1670100 -20.740426 -20.740426 0.023038397 0.0049416413 0.07166876 -0.0074952098 -20.740426 0 1670200 -20.740426 -20.740426 0.001373598 -0.0018943818 0.0018578894 0.0041572863 -20.740426 0 1670300 -20.740426 -20.740426 -1.5785694e-05 -4.6861606e-05 -3.6147336e-06 3.1192572e-06 -20.740426 0 1670400 -20.740426 -20.740426 -1.9194718e-05 -1.3409157e-05 -2.707946e-05 -1.7095536e-05 -20.740426 0 1670500 -20.740426 -20.740426 6.824318e-07 6.1652279e-07 1.3656447e-06 6.5127892e-08 -20.740426 0 1670600 -20.740426 -20.740426 8.1689483e-07 7.5174069e-07 1.3450428e-06 3.53901e-07 -20.740426 0 1670700 -20.740426 -20.740426 2.8210442e-07 2.682967e-07 4.0056124e-07 1.7745532e-07 -20.740426 0 1670800 -20.740426 -20.740426 -3.3407718e-10 7.3107441e-09 -6.5877962e-09 -1.7251795e-09 -20.740426 0 1670900 -20.740426 -20.740426 -5.4475306e-09 -6.9048881e-09 -7.3186883e-09 -2.1190154e-09 -20.740426 0 1670929 -20.740426 -20.740426 -7.4949757e-10 -3.0947604e-10 -7.9230581e-10 -1.1467109e-09 -20.740426 0 Loop time of 1.7676 on 1 procs for 1203 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 = -20.7401167062 -20.7404261231 -20.7404261231 Force two-norm initial, final = 0.105603 2.4635e-12 Force max component initial, final = 0.0888241 1.45908e-12 Final line search alpha, max atom move = 1 1.45908e-12 Iterations, force evaluations = 1203 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4866 | 1.4866 | 1.4866 | 0.0 | 84.10 Neigh | 0.038371 | 0.038371 | 0.038371 | 0.0 | 2.17 Comm | 0.063419 | 0.063419 | 0.063419 | 0.0 | 3.59 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.02 Modify | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 0.07 Other | | 0.1778 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54331 ave 54331 max 54331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54331 Ave neighs/atom = 468.371 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 : 1670929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670929 -20.747109 -20.747109 -26.314713 29.705124 -39.150648 -69.498615 -20.747109 0 1671000 -20.747422 -20.747422 -0.11311578 2.3186841 -2.1835724 -0.47445905 -20.747422 0 1671100 -20.747431 -20.747431 -0.10007884 -0.13918367 1.3309314 -1.4919843 -20.747431 0 1671200 -20.747432 -20.747432 0.42291651 -0.0020575162 0.67993776 0.5908693 -20.747432 0 1671300 -20.747432 -20.747432 0.0409726 0.015526828 0.10505039 0.0023405791 -20.747432 0 1671400 -20.747432 -20.747432 -0.0027890242 0.0032244488 -0.021817693 0.010226172 -20.747432 0 1671500 -20.747432 -20.747432 -0.00036810809 0.001454699 0.0019167096 -0.0044757329 -20.747432 0 1671600 -20.747432 -20.747432 -0.00011332579 -6.8816588e-05 -8.0994778e-05 -0.00019016602 -20.747432 0 1671700 -20.747432 -20.747432 -2.6226275e-05 3.3967488e-05 -8.9522394e-05 -2.3123918e-05 -20.747432 0 1671800 -20.747432 -20.747432 1.8095875e-07 2.2683172e-07 1.3653001e-07 1.7951453e-07 -20.747432 0 1671900 -20.747432 -20.747432 4.0136651e-09 2.2033939e-09 3.6182034e-09 6.219398e-09 -20.747432 0 1671905 -20.747432 -20.747432 7.6799986e-10 1.198834e-09 4.0575186e-10 6.9941377e-10 -20.747432 0 Loop time of 1.44183 on 1 procs for 976 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 = -20.7471089457 -20.7474319774 -20.7474319774 Force two-norm initial, final = 0.111306 2.65233e-12 Force max component initial, final = 0.0884065 1.52438e-12 Final line search alpha, max atom move = 1 1.52438e-12 Iterations, force evaluations = 976 1951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2219 | 1.2219 | 1.2219 | 0.0 | 84.74 Neigh | 0.019512 | 0.019512 | 0.019512 | 0.0 | 1.35 Comm | 0.051266 | 0.051266 | 0.051266 | 0.0 | 3.56 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.07 Other | | 0.148 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54337 ave 54337 max 54337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54337 Ave neighs/atom = 468.422 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 : 1671905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671905 -20.753078 -20.753078 -22.288613 35.602501 -44.210599 -58.257742 -20.753078 0 1672000 -20.753312 -20.753312 -2.2445999 -3.3728372 -2.521676 -0.83928635 -20.753312 0 1672100 -20.753313 -20.753313 -0.055322656 0.56185834 -0.1888212 -0.53900511 -20.753313 0 1672200 -20.753313 -20.753313 0.16280083 0.20356974 0.067335232 0.2174975 -20.753313 0 1672300 -20.753313 -20.753313 0.00026116874 0.00012714671 0.0028243066 -0.0021679471 -20.753313 0 1672375 -20.753313 -20.753313 0.00032769264 -0.002678868 0.00039298623 0.0032689597 -20.753313 0 Loop time of 0.982289 on 1 procs for 470 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7530783395 -20.7533130354 -20.7533130354 Force two-norm initial, final = 0.105728 5.42608e-06 Force max component initial, final = 0.0740912 4.15762e-06 Final line search alpha, max atom move = 1 4.15762e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80306 | 0.80306 | 0.80306 | 0.0 | 81.75 Neigh | 0.03106 | 0.03106 | 0.03106 | 0.0 | 3.16 Comm | 0.050988 | 0.050988 | 0.050988 | 0.0 | 5.19 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.05 Other | | 0.09661 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54361 ave 54361 max 54361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54361 Ave neighs/atom = 468.629 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 : 1672375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672375 -20.756241 -20.756241 -11.327532 42.524321 -46.484328 -30.022588 -20.756241 0 1672400 -20.756313 -20.756313 -0.82644275 0.15217586 -0.83927006 -1.7922341 -20.756313 0 1672500 -20.756321 -20.756321 0.54438863 0.17666209 0.26821084 1.188293 -20.756321 0 1672600 -20.756321 -20.756321 -0.26698579 -0.2156884 -0.04548013 -0.53978884 -20.756321 0 1672700 -20.756322 -20.756322 -0.14057557 -0.19968254 0.0316635 -0.25370766 -20.756322 0 1672800 -20.756322 -20.756322 0.0017115845 -0.027770212 0.039613454 -0.0067084889 -20.756322 0 1672900 -20.756322 -20.756322 2.1431993e-05 -0.00098797252 0.00076730413 0.00028496436 -20.756322 0 1672921 -20.756322 -20.756322 -5.5546177e-06 4.6238771e-05 9.8979619e-06 -7.2800586e-05 -20.756322 0 Loop time of 0.799848 on 1 procs for 546 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 = -20.7562408593 -20.7563217454 -20.7563217454 Force two-norm initial, final = 0.0895436 2.25134e-07 Force max component initial, final = 0.0591075 9.25728e-08 Final line search alpha, max atom move = 1 9.25728e-08 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68426 | 0.68426 | 0.68426 | 0.0 | 85.55 Neigh | 0.006377 | 0.006377 | 0.006377 | 0.0 | 0.80 Comm | 0.028088 | 0.028088 | 0.028088 | 0.0 | 3.51 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.07 Other | | 0.08044 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54409 ave 54409 max 54409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54409 Ave neighs/atom = 469.043 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 : 1672921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672921 -20.75464 -20.75464 6.4661774 47.280452 -45.201852 17.319931 -20.75464 0 1673000 -20.754687 -20.754687 0.015605886 -0.5122284 0.96069771 -0.40165165 -20.754687 0 1673100 -20.754689 -20.754689 0.0014322902 -0.71295005 -0.52771375 1.2449607 -20.754689 0 1673200 -20.754689 -20.754689 -0.092579891 0.084809549 0.20769934 -0.57024857 -20.754689 0 1673300 -20.75469 -20.75469 0.0068891875 -0.05121933 0.043135625 0.028751267 -20.75469 0 1673400 -20.75469 -20.75469 -0.008021861 -0.007012725 -0.0086049252 -0.0084479329 -20.75469 0 1673402 -20.75469 -20.75469 0.0009844718 0.0006406735 0.0013084758 0.0010042661 -20.75469 0 Loop time of 0.814354 on 1 procs for 481 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7546397016 -20.7546895412 -20.7546895412 Force two-norm initial, final = 0.0864905 2.97658e-06 Force max component initial, final = 0.0601145 1.6642e-06 Final line search alpha, max atom move = 1 1.6642e-06 Iterations, force evaluations = 481 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69828 | 0.69828 | 0.69828 | 0.0 | 85.75 Neigh | 0.005873 | 0.005873 | 0.005873 | 0.0 | 0.72 Comm | 0.02436 | 0.02436 | 0.02436 | 0.0 | 2.99 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.06 Other | | 0.08522 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54377 ave 54377 max 54377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54377 Ave neighs/atom = 468.767 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 : 1673402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673402 -20.747023 -20.747023 29.51564 48.67965 -39.665634 79.532903 -20.747023 0 1673500 -20.747425 -20.747425 1.190349 3.2243639 -1.9095752 2.2562583 -20.747425 0 1673600 -20.747427 -20.747427 -0.12139163 -0.23507184 0.57108195 -0.70018501 -20.747427 0 1673700 -20.747427 -20.747427 0.049997983 0.0064292905 0.0086527081 0.13491195 -20.747427 0 1673800 -20.747427 -20.747427 0.0062005714 0.023272329 0.010968123 -0.015638737 -20.747427 0 1673900 -20.747427 -20.747427 -0.00029994589 -0.00025029009 -0.00029459334 -0.00035495423 -20.747427 0 1674000 -20.747427 -20.747427 -7.12882e-07 -1.0135402e-06 -1.9805598e-06 8.5545401e-07 -20.747427 0 1674100 -20.747427 -20.747427 8.5387031e-08 8.9438174e-08 3.4154375e-08 1.3256854e-07 -20.747427 0 1674132 -20.747427 -20.747427 -4.3876389e-09 -2.0683335e-09 -1.958592e-08 8.4913367e-09 -20.747427 0 Loop time of 1.06103 on 1 procs for 730 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 = -20.7470232932 -20.7474269188 -20.7474269188 Force two-norm initial, final = 0.132463 2.73572e-11 Force max component initial, final = 0.101127 2.49153e-11 Final line search alpha, max atom move = 1 2.49153e-11 Iterations, force evaluations = 730 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89506 | 0.89506 | 0.89506 | 0.0 | 84.36 Neigh | 0.018859 | 0.018859 | 0.018859 | 0.0 | 1.78 Comm | 0.037763 | 0.037763 | 0.037763 | 0.0 | 3.56 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.07 Other | | 0.1085 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54536 ave 54536 max 54536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54536 Ave neighs/atom = 470.138 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 : 1674132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674132 -20.733803 -20.733803 52.404009 44.602982 -31.232122 143.84117 -20.733803 0 1674200 -20.734939 -20.734939 4.1114343 -1.8127301 -1.5242183 15.671251 -20.734939 0 1674300 -20.734971 -20.734971 0.0705999 -0.4802007 0.58931758 0.10268282 -20.734971 0 1674400 -20.734972 -20.734972 0.037388689 0.12836632 -0.57582187 0.55962161 -20.734972 0 1674500 -20.734973 -20.734973 0.37629615 0.38336279 0.43521243 0.31031324 -20.734973 0 1674600 -20.734973 -20.734973 0.034519513 0.015188516 -0.0020381492 0.090408171 -20.734973 0 1674700 -20.734973 -20.734973 -6.6159677e-05 -7.8237003e-05 -8.5805456e-05 -3.4436572e-05 -20.734973 0 1674800 -20.734973 -20.734973 -2.8724286e-07 3.2272133e-06 2.4832535e-06 -6.5721953e-06 -20.734973 0 1674838 -20.734973 -20.734973 -4.8606632e-09 -5.6614907e-08 5.2388665e-08 -1.0355747e-08 -20.734973 0 Loop time of 1.72182 on 1 procs for 706 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7338032162 -20.7349726119 -20.7349726119 Force two-norm initial, final = 0.202944 1.87244e-09 Force max component initial, final = 0.182934 5.24213e-10 Final line search alpha, max atom move = 0.5 2.62106e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3709 | 1.3709 | 1.3709 | 0.0 | 79.62 Neigh | 0.098123 | 0.098123 | 0.098123 | 0.0 | 5.70 Comm | 0.072555 | 0.072555 | 0.072555 | 0.0 | 4.21 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.04 Other | | 0.1793 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54536 ave 54536 max 54536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54536 Ave neighs/atom = 470.138 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 : 1674838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674838 -20.716973 -20.716973 69.418679 35.532493 -22.173161 194.8967 -20.716973 0 1674900 -20.71889 -20.71889 0.60799937 -2.1529494 -0.27491946 4.251867 -20.71889 0 1675000 -20.718958 -20.718958 -0.26246679 -1.6904115 -0.60232136 1.5053324 -20.718958 0 1675100 -20.718959 -20.718959 0.0025917014 0.0047201702 0.0082655671 -0.005210633 -20.718959 0 1675200 -20.718959 -20.718959 0.0028227236 0.0030727044 0.0029223777 0.0024730887 -20.718959 0 1675300 -20.718959 -20.718959 4.6997384e-05 -6.0285267e-05 -0.00012672441 0.00032800183 -20.718959 0 1675400 -20.718959 -20.718959 -4.5416257e-06 -7.0388816e-06 -6.6331454e-06 4.7149813e-08 -20.718959 0 1675500 -20.718959 -20.718959 -1.9764816e-07 -1.3034579e-07 -1.0367128e-07 -3.5892742e-07 -20.718959 0 1675547 -20.718959 -20.718959 -5.4795819e-10 -2.1526162e-08 -2.4568182e-08 4.4450469e-08 -20.718959 0 Loop time of 1.03487 on 1 procs for 709 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7169728632 -20.7189590816 -20.7189590816 Force two-norm initial, final = 0.263654 1.77126e-10 Force max component initial, final = 0.247961 5.65459e-11 Final line search alpha, max atom move = 0.5 2.82729e-11 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85768 | 0.85768 | 0.85768 | 0.0 | 82.88 Neigh | 0.038144 | 0.038144 | 0.038144 | 0.0 | 3.69 Comm | 0.037205 | 0.037205 | 0.037205 | 0.0 | 3.60 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.07 Other | | 0.1009 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54544 ave 54544 max 54544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54544 Ave neighs/atom = 470.207 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 : 1675547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675547 -20.698866 -20.698866 78.888797 24.87575 -14.081982 225.87262 -20.698866 0 1675600 -20.701313 -20.701313 -10.650413 -11.391501 2.0251493 -22.584887 -20.701313 0 1675700 -20.701384 -20.701384 -0.017476965 -0.13831746 0.1715194 -0.085632838 -20.701384 0 1675800 -20.701384 -20.701384 0.10435083 0.17898721 0.057824006 0.076241284 -20.701384 0 1675900 -20.701384 -20.701384 0.03418258 0.49504072 0.19490428 -0.58739725 -20.701384 0 1676000 -20.701384 -20.701384 -0.019419143 -0.13169765 0.0085746661 0.06486555 -20.701384 0 1676100 -20.701384 -20.701384 0.028780784 0.052576763 -0.0035106091 0.037276198 -20.701384 0 1676132 -20.701384 -20.701384 0.00044887224 -0.0031736109 0.0030691842 0.0014510435 -20.701384 0 Loop time of 0.902234 on 1 procs for 585 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 = -20.6988662633 -20.7013842614 -20.7013842614 Force two-norm initial, final = 0.301068 6.82727e-06 Force max component initial, final = 0.287519 4.04264e-06 Final line search alpha, max atom move = 1 4.04264e-06 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73325 | 0.73325 | 0.73325 | 0.0 | 81.27 Neigh | 0.046362 | 0.046362 | 0.046362 | 0.0 | 5.14 Comm | 0.033449 | 0.033449 | 0.033449 | 0.0 | 3.71 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.06 Other | | 0.08846 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54513 ave 54513 max 54513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54513 Ave neighs/atom = 469.94 Neighbor list builds = 43 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676132 -20.681257 -20.681257 78.865966 13.126994 -8.4828196 231.95372 -20.681257 0 1676200 -20.683811 -20.683811 -3.4046449 -2.7094778 -5.1475631 -2.3568939 -20.683811 0 1676300 -20.683858 -20.683858 -0.12181194 -2.3034569 1.4233647 0.51465635 -20.683858 0 1676400 -20.683859 -20.683859 0.17596732 0.62634294 -0.091613541 -0.0068274267 -20.683859 0 1676500 -20.683859 -20.683859 0.0020010132 -0.0060316918 0.011863847 0.00017088438 -20.683859 0 1676600 -20.683859 -20.683859 -0.0081152082 -0.0021433955 -0.0079110662 -0.014291163 -20.683859 0 1676700 -20.683859 -20.683859 -0.0027506061 -0.0030432232 -0.0026004468 -0.0026081483 -20.683859 0 1676800 -20.683859 -20.683859 -0.00060083702 -0.00069209333 -0.002587095 0.0014766773 -20.683859 0 1676838 -20.683859 -20.683859 -3.723768e-07 -1.0430645e-05 -1.2429691e-05 2.1743205e-05 -20.683859 0 Loop time of 1.1176 on 1 procs for 706 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 = -20.6812572747 -20.6838591759 -20.6838591759 Force two-norm initial, final = 0.307504 4.71696e-07 Force max component initial, final = 0.29544 8.97346e-08 Final line search alpha, max atom move = 0.5 4.48673e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9034 | 0.9034 | 0.9034 | 0.0 | 80.83 Neigh | 0.05943 | 0.05943 | 0.05943 | 0.0 | 5.32 Comm | 0.040918 | 0.040918 | 0.040918 | 0.0 | 3.66 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.06 Other | | 0.1129 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54481 ave 54481 max 54481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54481 Ave neighs/atom = 469.664 Neighbor list builds = 55 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 : 1676838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676838 -20.665032 -20.665032 74.927268 4.7697783 -4.6511644 224.66319 -20.665032 0 1676900 -20.667369 -20.667369 6.4988998 2.5093411 2.7833807 14.203977 -20.667369 0 1677000 -20.667415 -20.667415 0.21178337 0.85677229 0.61333136 -0.83475353 -20.667415 0 1677100 -20.667416 -20.667416 -0.59469645 -0.76073619 -0.045342595 -0.97801057 -20.667416 0 1677200 -20.667416 -20.667416 -0.14262626 -0.13152295 -0.12335354 -0.17300229 -20.667416 0 1677300 -20.667416 -20.667416 -0.0007146858 -0.00037551987 -0.00079438253 -0.00097415502 -20.667416 0 1677345 -20.667416 -20.667416 1.5583843e-06 6.48639e-06 9.9911215e-06 -1.1802358e-05 -20.667416 0 Loop time of 0.791157 on 1 procs for 507 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.665032301 -20.667415805 -20.667415805 Force two-norm initial, final = 0.297122 3.00953e-08 Force max component initial, final = 0.286337 1.50415e-08 Final line search alpha, max atom move = 1 1.50415e-08 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64005 | 0.64005 | 0.64005 | 0.0 | 80.90 Neigh | 0.042853 | 0.042853 | 0.042853 | 0.0 | 5.42 Comm | 0.02876 | 0.02876 | 0.02876 | 0.0 | 3.64 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.07 Other | | 0.07884 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54445 ave 54445 max 54445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54445 Ave neighs/atom = 469.353 Neighbor list builds = 39 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 : 1677345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677345 -20.650574 -20.650574 68.008826 -1.259995 -2.1519672 207.43844 -20.650574 0 1677400 -20.652541 -20.652541 0.35511293 0.32928389 1.8161539 -1.080099 -20.652541 0 1677500 -20.652593 -20.652593 0.31429401 0.15841978 0.59059187 0.19387039 -20.652593 0 1677600 -20.652594 -20.652594 0.74670032 0.78793036 0.6383271 0.8138435 -20.652594 0 1677700 -20.652594 -20.652594 0.0096464312 0.010048361 0.009565064 0.0093258684 -20.652594 0 1677800 -20.652594 -20.652594 0.0021356319 0.00064519448 0.0019526489 0.0038090522 -20.652594 0 1677900 -20.652594 -20.652594 -0.00060254411 0.002904879 0.00013035659 -0.004842868 -20.652594 0 1678000 -20.652594 -20.652594 -0.00046414564 -0.0010932907 0.00024077457 -0.00053992077 -20.652594 0 1678051 -20.652594 -20.652594 -2.2484435e-07 -1.7477398e-05 2.309209e-05 -6.2892254e-06 -20.652594 0 Loop time of 1.1293 on 1 procs for 706 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6505736282 -20.6525943716 -20.6525943716 Force two-norm initial, final = 0.274109 5.29427e-07 Force max component initial, final = 0.264551 1.15483e-07 Final line search alpha, max atom move = 0.5 5.77414e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93388 | 0.93388 | 0.93388 | 0.0 | 82.70 Neigh | 0.036006 | 0.036006 | 0.036006 | 0.0 | 3.19 Comm | 0.037978 | 0.037978 | 0.037978 | 0.0 | 3.36 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.06 Other | | 0.1206 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54407 ave 54407 max 54407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54407 Ave neighs/atom = 469.026 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 : 1678051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678051 -20.638012 -20.638012 60.308206 -4.3644275 -0.41047371 185.69952 -20.638012 0 1678100 -20.639563 -20.639563 0.60534854 6.4277346 -4.1860183 -0.4256707 -20.639563 0 1678200 -20.639623 -20.639623 1.4595596 1.597502 1.2539929 1.5271839 -20.639623 0 1678300 -20.639624 -20.639624 0.40536108 0.54271114 0.58296477 0.090407327 -20.639624 0 1678400 -20.639625 -20.639625 -0.022348595 -0.04322769 0.27691009 -0.30072818 -20.639625 0 1678500 -20.639625 -20.639625 -0.0030928972 -0.025633496 -0.01441097 0.030765775 -20.639625 0 1678600 -20.639625 -20.639625 -3.1078272e-05 -0.001331257 0.00047516666 0.00076285556 -20.639625 0 1678700 -20.639625 -20.639625 0.00033388059 0.00036342768 0.00034958873 0.00028862536 -20.639625 0 1678757 -20.639625 -20.639625 -3.7260489e-07 -1.8851663e-05 2.375496e-05 -6.0211124e-06 -20.639625 0 Loop time of 1.20187 on 1 procs for 706 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6380123671 -20.6396248841 -20.6396248841 Force two-norm initial, final = 0.245284 2.26213e-07 Force max component initial, final = 0.236969 4.89148e-08 Final line search alpha, max atom move = 0.5 2.44574e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0009 | 1.0009 | 1.0009 | 0.0 | 83.28 Neigh | 0.037224 | 0.037224 | 0.037224 | 0.0 | 3.10 Comm | 0.039583 | 0.039583 | 0.039583 | 0.0 | 3.29 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.06 Other | | 0.1233 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54371 ave 54371 max 54371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54371 Ave neighs/atom = 468.716 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 : 1678757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678757 -20.627312 -20.627312 51.494889 -6.9264533 -0.14094499 161.55207 -20.627312 0 1678800 -20.628483 -20.628483 -4.5455714 0.040420837 -14.851083 1.1739474 -20.628483 0 1678900 -20.628534 -20.628534 -1.0659071 -0.10942122 -1.9887621 -1.0995379 -20.628534 0 1679000 -20.628535 -20.628535 -0.033364743 -0.0091064512 0.01598797 -0.10697575 -20.628535 0 1679100 -20.628535 -20.628535 0.0058674762 0.027452523 0.0055683246 -0.015418418 -20.628535 0 1679200 -20.628535 -20.628535 0.00016646952 -0.00045344309 -0.00011547943 0.0010683311 -20.628535 0 1679300 -20.628535 -20.628535 5.5293491e-05 5.6568646e-05 6.0731259e-05 4.8580568e-05 -20.628535 0 1679400 -20.628535 -20.628535 1.1893713e-06 3.0508337e-06 -7.3060072e-08 5.9034032e-07 -20.628535 0 1679500 -20.628535 -20.628535 3.6998207e-07 1.6218293e-06 -4.9924531e-07 -1.263779e-08 -20.628535 0 1679545 -20.628535 -20.628535 -1.6934486e-07 -2.8680939e-07 -3.625246e-08 -1.8497275e-07 -20.628535 0 Loop time of 1.19152 on 1 procs for 788 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 = -20.6273119486 -20.6285354595 -20.6285354595 Force two-norm initial, final = 0.213405 7.96517e-10 Force max component initial, final = 0.206269 3.664e-10 Final line search alpha, max atom move = 1 3.664e-10 Iterations, force evaluations = 788 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99643 | 0.99643 | 0.99643 | 0.0 | 83.63 Neigh | 0.030962 | 0.030962 | 0.030962 | 0.0 | 2.60 Comm | 0.042601 | 0.042601 | 0.042601 | 0.0 | 3.58 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.07 Other | | 0.1205 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54298 ave 54298 max 54298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54298 Ave neighs/atom = 468.086 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 : 1679545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679545 -20.618384 -20.618384 42.713698 -7.8649415 0.25102653 135.75501 -20.618384 0 1679600 -20.619226 -20.619226 0.94528603 1.4528226 0.63530043 0.74773502 -20.619226 0 1679700 -20.619261 -20.619261 -0.3537888 0.16804275 -1.1846286 -0.044780536 -20.619261 0 1679800 -20.619262 -20.619262 -0.050645046 -0.077437287 -0.071449479 -0.0030483725 -20.619262 0 1679900 -20.619262 -20.619262 -0.038075803 -0.036077059 -0.033073733 -0.045076616 -20.619262 0 1680000 -20.619262 -20.619262 -0.0021993524 0.033660863 -0.0014705529 -0.038788367 -20.619262 0 1680100 -20.619262 -20.619262 0.0029258124 -0.0023972339 0.0013495809 0.0098250903 -20.619262 0 1680157 -20.619262 -20.619262 -0.0004397763 -0.0011245609 -0.00049635226 0.00030158421 -20.619262 0 Loop time of 0.970718 on 1 procs for 612 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 = -20.6183839981 -20.6192616467 -20.6192616467 Force two-norm initial, final = 0.179459 1.77836e-06 Force max component initial, final = 0.173417 1.43722e-06 Final line search alpha, max atom move = 1 1.43722e-06 Iterations, force evaluations = 612 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79939 | 0.79939 | 0.79939 | 0.0 | 82.35 Neigh | 0.038453 | 0.038453 | 0.038453 | 0.0 | 3.96 Comm | 0.034792 | 0.034792 | 0.034792 | 0.0 | 3.58 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.07 Other | | 0.09729 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54213 ave 54213 max 54213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54213 Ave neighs/atom = 467.353 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 : 1680157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680157 -20.611116 -20.611116 34.39411 -8.1580764 0.35507892 110.98533 -20.611116 0 1680200 -20.611681 -20.611681 -5.078105 -8.2827389 -3.2485906 -3.7029856 -20.611681 0 1680300 -20.61171 -20.61171 -0.74511588 -0.67063292 -0.17485401 -1.3898607 -20.61171 0 1680400 -20.611711 -20.611711 -0.10841776 -0.31054897 0.062729526 -0.077433826 -20.611711 0 1680500 -20.611711 -20.611711 -0.07152066 0.085053206 -0.18170293 -0.11791225 -20.611711 0 1680600 -20.611711 -20.611711 0.02624394 0.025949283 -0.0098452788 0.062627817 -20.611711 0 1680700 -20.611711 -20.611711 -0.009343992 -0.013245332 -0.0080646536 -0.0067219899 -20.611711 0 1680800 -20.611711 -20.611711 -2.9185053e-06 0.0041334228 -0.00052523928 -0.003616939 -20.611711 0 1680900 -20.611711 -20.611711 0.0002773472 0.001105918 0.00098454393 -0.0012584203 -20.611711 0 1681000 -20.611711 -20.611711 1.6480229e-05 -1.0256692e-05 4.1877762e-05 1.7819617e-05 -20.611711 0 1681100 -20.611711 -20.611711 2.194182e-06 -5.3762128e-06 9.0380173e-06 2.9207416e-06 -20.611711 0 1681148 -20.611711 -20.611711 1.101935e-05 4.500592e-06 1.5871184e-05 1.2686274e-05 -20.611711 0 Loop time of 1.64357 on 1 procs for 991 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6111162723 -20.611711239 -20.611711239 Force two-norm initial, final = 0.146838 2.92752e-08 Force max component initial, final = 0.141836 2.02893e-08 Final line search alpha, max atom move = 1 2.02893e-08 Iterations, force evaluations = 991 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4088 | 1.4088 | 1.4088 | 0.0 | 85.71 Neigh | 0.024112 | 0.024112 | 0.024112 | 0.0 | 1.47 Comm | 0.051309 | 0.051309 | 0.051309 | 0.0 | 3.12 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.06 Other | | 0.1581 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54157 ave 54157 max 54157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54157 Ave neighs/atom = 466.871 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 : 1681148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681148 -20.605418 -20.605418 26.51678 -7.4339352 -0.15377335 87.138047 -20.605418 0 1681200 -20.605773 -20.605773 -1.1986363 0.059523118 -3.2728493 -0.3825826 -20.605773 0 1681300 -20.605788 -20.605788 0.42003492 0.97773351 -0.38776841 0.67013964 -20.605788 0 1681400 -20.60579 -20.60579 0.38282793 0.15240957 -0.15481539 1.1508896 -20.60579 0 1681500 -20.60579 -20.60579 0.079876697 0.032644433 0.060787 0.14619866 -20.60579 0 1681600 -20.60579 -20.60579 0.0018739243 0.0020163363 0.0022273116 0.001378125 -20.60579 0 1681700 -20.60579 -20.60579 3.8441587e-05 0.00010506215 5.0092295e-05 -3.9829683e-05 -20.60579 0 1681800 -20.60579 -20.60579 2.063247e-07 1.3495711e-06 -2.3475906e-06 1.6169936e-06 -20.60579 0 1681900 -20.60579 -20.60579 -4.6585274e-09 -6.0777716e-08 2.0453118e-08 2.6349016e-08 -20.60579 0 1681957 -20.60579 -20.60579 -1.5458461e-08 -1.2667263e-08 -3.9985779e-08 6.2776592e-09 -20.60579 0 Loop time of 1.23973 on 1 procs for 809 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 = -20.6054178953 -20.6057902639 -20.6057902639 Force two-norm initial, final = 0.115376 5.58213e-11 Force max component initial, final = 0.111399 5.11317e-11 Final line search alpha, max atom move = 1 5.11317e-11 Iterations, force evaluations = 809 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0609 | 1.0609 | 1.0609 | 0.0 | 85.58 Neigh | 0.012062 | 0.012062 | 0.012062 | 0.0 | 0.97 Comm | 0.042464 | 0.042464 | 0.042464 | 0.0 | 3.43 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.07 Other | | 0.1232 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54157 ave 54157 max 54157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54157 Ave neighs/atom = 466.871 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 : 1681957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681957 -20.601207 -20.601207 19.592939 -5.6209178 0.47070056 63.929033 -20.601207 0 1682000 -20.601404 -20.601404 0.38194217 -0.14749445 2.722637 -1.429316 -20.601404 0 1682100 -20.601413 -20.601413 -0.12705355 -0.066367268 -0.15990726 -0.15488614 -20.601413 0 1682200 -20.601413 -20.601413 -0.11917443 -0.04359017 -0.22959059 -0.08434254 -20.601413 0 1682300 -20.601413 -20.601413 -0.027803471 0.006751748 -0.064957847 -0.025204314 -20.601413 0 1682400 -20.601413 -20.601413 -0.002088692 -0.00047131356 -0.0011001485 -0.0046946141 -20.601413 0 1682500 -20.601413 -20.601413 0.00079790238 -0.00070534024 0.0015419311 0.0015571163 -20.601413 0 1682600 -20.601413 -20.601413 0.00050120797 0.00095663674 -0.0005159789 0.0010629661 -20.601413 0 1682663 -20.601413 -20.601413 2.2285034e-07 6.6686568e-07 -8.9059482e-07 8.9228016e-07 -20.601413 0 Loop time of 1.03182 on 1 procs for 706 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 = -20.6012070315 -20.6014133245 -20.6014133245 Force two-norm initial, final = 0.0846989 1.89854e-07 Force max component initial, final = 0.0817513 4.61615e-08 Final line search alpha, max atom move = 0.5 2.30808e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87207 | 0.87207 | 0.87207 | 0.0 | 84.52 Neigh | 0.016768 | 0.016768 | 0.016768 | 0.0 | 1.63 Comm | 0.036912 | 0.036912 | 0.036912 | 0.0 | 3.58 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.07 Other | | 0.1052 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54180 ave 54180 max 54180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54180 Ave neighs/atom = 467.069 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 : 1682663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682663 -20.598425 -20.598425 13.301238 -3.1856486 0.51704083 42.572321 -20.598425 0 1682700 -20.598512 -20.598512 -3.7740171 -4.270956 -1.53929 -5.5118053 -20.598512 0 1682800 -20.598517 -20.598517 -0.00099118735 0.0060382085 -0.012809369 0.0037975982 -20.598517 0 1682900 -20.598517 -20.598517 -0.015984784 -0.016776424 -0.0068077482 -0.024370179 -20.598517 0 1683000 -20.598517 -20.598517 -0.013446191 -0.011426412 -0.013149734 -0.015762426 -20.598517 0 1683100 -20.598517 -20.598517 -0.0052519107 -0.0067073085 -0.0065631349 -0.0024852887 -20.598517 0 1683200 -20.598517 -20.598517 9.1261999e-05 -0.00056381828 -0.00076141431 0.0015990186 -20.598517 0 1683300 -20.598517 -20.598517 0.00016229474 0.00010616489 0.000189281 0.00019143833 -20.598517 0 1683400 -20.598517 -20.598517 -1.7872994e-05 -1.3881523e-05 -1.7888183e-05 -2.1849276e-05 -20.598517 0 1683421 -20.598517 -20.598517 2.9591415e-07 4.4738396e-06 4.3016907e-06 -7.8877878e-06 -20.598517 0 Loop time of 1.0871 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 = -20.5984245062 -20.5985172652 -20.5985172652 Force two-norm initial, final = 0.0563346 1.7451e-08 Force max component initial, final = 0.0544523 1.0089e-08 Final line search alpha, max atom move = 1 1.0089e-08 Iterations, force evaluations = 758 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92443 | 0.92443 | 0.92443 | 0.0 | 85.04 Neigh | 0.011075 | 0.011075 | 0.011075 | 0.0 | 1.02 Comm | 0.03885 | 0.03885 | 0.03885 | 0.0 | 3.57 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.07 Other | | 0.1118 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54172 ave 54172 max 54172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54172 Ave neighs/atom = 467 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 : 1683421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683421 -20.597028 -20.597028 6.3988356 -1.8275998 0.093352224 20.930755 -20.597028 0 1683500 -20.597052 -20.597052 0.16047022 0.10500734 -0.055071006 0.43147434 -20.597052 0 1683600 -20.597052 -20.597052 0.14423097 -0.15570674 0.17698199 0.41141767 -20.597052 0 1683700 -20.597052 -20.597052 0.016220523 -0.057781944 0.078236149 0.028207364 -20.597052 0 1683800 -20.597052 -20.597052 -0.00023448499 0.0034067499 7.5648975e-05 -0.0041858538 -20.597052 0 1683900 -20.597052 -20.597052 6.4699776e-05 7.8038002e-05 7.2019784e-05 4.4041544e-05 -20.597052 0 1684000 -20.597052 -20.597052 7.665919e-09 -5.4057389e-08 1.9106814e-07 -1.14013e-07 -20.597052 0 1684100 -20.597052 -20.597052 -9.6626799e-13 6.4227064e-10 -1.2751747e-09 6.3000526e-10 -20.597052 0 1684101 -20.597052 -20.597052 -6.5492145e-09 -8.5680272e-09 -5.9044258e-09 -5.1751905e-09 -20.597052 0 Loop time of 0.969532 on 1 procs for 680 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.5970279369 -20.597052425 -20.597052425 Force two-norm initial, final = 0.027794 1.48876e-11 Force max component initial, final = 0.0267755 1.09614e-11 Final line search alpha, max atom move = 1 1.09614e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82943 | 0.82943 | 0.82943 | 0.0 | 85.55 Neigh | 0.0044322 | 0.0044322 | 0.0044322 | 0.0 | 0.46 Comm | 0.034497 | 0.034497 | 0.034497 | 0.0 | 3.56 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.08 Other | | 0.1003 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54181 ave 54181 max 54181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54181 Ave neighs/atom = 467.078 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684101 -20.596989 -20.596989 0.26774189 0.24355884 -0.3041738 0.86384064 -20.596989 0 1684200 -20.596991 -20.596991 -0.34535566 -0.56567914 -0.098675189 -0.37171264 -20.596991 0 1684300 -20.596991 -20.596991 -0.029972477 0.068150481 -0.076746369 -0.081321543 -20.596991 0 1684400 -20.596991 -20.596991 -0.0023805189 0.00029767071 -0.0049798999 -0.0024593276 -20.596991 0 1684500 -20.596991 -20.596991 0.00087690698 0.00099990367 0.0011335835 0.0004972338 -20.596991 0 1684600 -20.596991 -20.596991 2.9621184e-05 -5.2259451e-05 1.2547751e-06 0.00013986823 -20.596991 0 1684700 -20.596991 -20.596991 -8.2619374e-06 -9.2347666e-06 -1.4849907e-05 -7.0113859e-07 -20.596991 0 1684800 -20.596991 -20.596991 -9.9649849e-07 -2.4252946e-07 -6.7049412e-08 -2.6799166e-06 -20.596991 0 1684853 -20.596991 -20.596991 -1.5401639e-07 -1.706044e-07 -3.6019669e-07 6.8751916e-08 -20.596991 0 Loop time of 1.14389 on 1 procs for 752 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 = -20.596989105 -20.5969909348 -20.5969909348 Force two-norm initial, final = 0.00222691 5.32674e-10 Force max component initial, final = 0.00110514 4.60814e-10 Final line search alpha, max atom move = 1 4.60814e-10 Iterations, force evaluations = 752 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98228 | 0.98228 | 0.98228 | 0.0 | 85.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039516 | 0.039516 | 0.039516 | 0.0 | 3.45 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.07 Other | | 0.1211 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54166 ave 54166 max 54166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54166 Ave neighs/atom = 466.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684853 -20.598312 -20.598312 -5.9642651 1.7297905 -0.78593764 -18.836648 -20.598312 0 1684900 -20.598331 -20.598331 -0.73629418 0.43911732 -0.89497418 -1.7530257 -20.598331 0 1685000 -20.598332 -20.598332 -0.26453451 -0.68448049 0.24884452 -0.35796756 -20.598332 0 1685100 -20.598332 -20.598332 -0.14354593 0.082477757 -0.23530067 -0.27781487 -20.598332 0 1685200 -20.598332 -20.598332 -0.081102722 -0.18077608 -0.12093981 0.058407724 -20.598332 0 1685300 -20.598333 -20.598333 0.00044553974 0.00029151979 -0.0010377789 0.0020828784 -20.598333 0 1685359 -20.598333 -20.598333 0.00026577461 0.00024271441 0.00049244038 6.216904e-05 -20.598333 0 Loop time of 0.76375 on 1 procs for 506 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 = -20.5983117681 -20.5983325309 -20.5983325309 Force two-norm initial, final = 0.0250414 7.51387e-07 Force max component initial, final = 0.0240984 6.29961e-07 Final line search alpha, max atom move = 1 6.29961e-07 Iterations, force evaluations = 506 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64776 | 0.64776 | 0.64776 | 0.0 | 84.81 Neigh | 0.013936 | 0.013936 | 0.013936 | 0.0 | 1.82 Comm | 0.026 | 0.026 | 0.026 | 0.0 | 3.40 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.07 Other | | 0.07541 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54151 ave 54151 max 54151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54151 Ave neighs/atom = 466.819 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 : 1685359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685359 -20.601023 -20.601023 -12.237261 2.874403 -0.81101549 -38.775169 -20.601023 0 1685400 -20.601102 -20.601102 0.67119075 0.72507215 0.8029204 0.48557971 -20.601102 0 1685500 -20.601105 -20.601105 0.29469735 0.19542443 0.64461144 0.044056184 -20.601105 0 1685600 -20.601105 -20.601105 0.015447161 0.0078703127 0.012641872 0.025829298 -20.601105 0 1685700 -20.601105 -20.601105 3.8901902e-06 3.8120709e-05 5.2523814e-06 -3.170252e-05 -20.601105 0 1685750 -20.601105 -20.601105 -5.0977031e-05 -4.5106569e-05 2.0823475e-05 -0.000128648 -20.601105 0 Loop time of 0.597153 on 1 procs for 391 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 = -20.6010228493 -20.6011054073 -20.6011054073 Force two-norm initial, final = 0.051299 1.83237e-07 Force max component initial, final = 0.0496031 1.64572e-07 Final line search alpha, max atom move = 1 1.64572e-07 Iterations, force evaluations = 391 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49873 | 0.49873 | 0.49873 | 0.0 | 83.52 Neigh | 0.013467 | 0.013467 | 0.013467 | 0.0 | 2.26 Comm | 0.021447 | 0.021447 | 0.021447 | 0.0 | 3.59 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.07 Other | | 0.06301 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54128 ave 54128 max 54128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54128 Ave neighs/atom = 466.621 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 : 1685750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685750 -20.605168 -20.605168 -17.560636 4.8188748 -0.31997239 -57.18081 -20.605168 0 1685800 -20.605346 -20.605346 0.86380376 0.75987356 1.1152189 0.71631886 -20.605346 0 1685900 -20.605353 -20.605353 -0.16762735 -0.20186919 -0.031600865 -0.26941198 -20.605353 0 1686000 -20.605353 -20.605353 -0.00014440806 -8.9727586e-05 -0.00055139625 0.00020789964 -20.605353 0 1686100 -20.605353 -20.605353 -0.00014529301 -0.00011079085 -0.00017268978 -0.00015239839 -20.605353 0 1686200 -20.605353 -20.605353 2.337589e-06 1.2671591e-06 3.5557057e-06 2.1899022e-06 -20.605353 0 1686287 -20.605353 -20.605353 -3.6096187e-08 -4.2444908e-08 -2.9132427e-08 -3.6711226e-08 -20.605353 0 Loop time of 0.78522 on 1 procs for 537 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 = -20.6051684113 -20.6053527244 -20.6053527244 Force two-norm initial, final = 0.0757304 9.71092e-11 Force max component initial, final = 0.0731381 5.42778e-11 Final line search alpha, max atom move = 1 5.42778e-11 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66107 | 0.66107 | 0.66107 | 0.0 | 84.19 Neigh | 0.017654 | 0.017654 | 0.017654 | 0.0 | 2.25 Comm | 0.027849 | 0.027849 | 0.027849 | 0.0 | 3.55 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.07 Other | | 0.07799 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54137 ave 54137 max 54137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54137 Ave neighs/atom = 466.698 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 : 1686287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686287 -20.610803 -20.610803 -23.539983 5.8855284 0.12044528 -76.625921 -20.610803 0 1686300 -20.611067 -20.611067 1.4889672 4.3893438 1.412017 -1.3344591 -20.611067 0 1686400 -20.611135 -20.611135 0.37897408 0.28515901 1.8002258 -0.94846256 -20.611135 0 1686500 -20.611135 -20.611135 -0.0021185012 -0.015274204 0.030213937 -0.021295237 -20.611135 0 1686598 -20.611135 -20.611135 -0.0045138996 -0.003168259 -0.0016145494 -0.0087588904 -20.611135 0 Loop time of 0.493007 on 1 procs for 311 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6108032481 -20.6111352565 -20.6111352565 Force two-norm initial, final = 0.101367 1.21746e-05 Force max component initial, final = 0.0979895 1.12009e-05 Final line search alpha, max atom move = 1 1.12009e-05 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38338 | 0.38338 | 0.38338 | 0.0 | 77.76 Neigh | 0.04846 | 0.04846 | 0.04846 | 0.0 | 9.83 Comm | 0.01649 | 0.01649 | 0.01649 | 0.0 | 3.34 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.06 Other | | 0.04431 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54158 ave 54158 max 54158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54158 Ave neighs/atom = 466.879 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 : 1686598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686598 -20.618011 -20.618011 -29.576548 6.6765573 -0.18504935 -95.221151 -20.618011 0 1686600 -20.618041 -20.618041 -13.435262 -19.469379 -18.799201 -2.0372063 -20.618041 0 1686700 -20.618533 -20.618533 -0.3048534 -0.42597853 -0.2727195 -0.21586216 -20.618533 0 1686800 -20.618535 -20.618535 -0.022302822 -0.063080974 -0.06990852 0.066081028 -20.618535 0 1686900 -20.618535 -20.618535 -0.03706231 -0.057043862 -0.042801009 -0.011342059 -20.618535 0 1687000 -20.618535 -20.618535 0.00078954195 0.0073788564 -0.037342707 0.032332476 -20.618535 0 1687100 -20.618535 -20.618535 0.00048898996 0.0027303972 -0.010735457 0.0094720301 -20.618535 0 1687200 -20.618535 -20.618535 0.00035607561 0.0014779492 -0.0049239447 0.0045142224 -20.618535 0 1687213 -20.618535 -20.618535 0.0021235309 0.0025539033 0.0037959053 2.0783898e-05 -20.618535 0 Loop time of 0.879693 on 1 procs for 615 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 = -20.6180113103 -20.6185350287 -20.6185350287 Force two-norm initial, final = 0.125929 6.14523e-06 Force max component initial, final = 0.121735 4.85136e-06 Final line search alpha, max atom move = 1 4.85136e-06 Iterations, force evaluations = 615 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73864 | 0.73864 | 0.73864 | 0.0 | 83.97 Neigh | 0.020276 | 0.020276 | 0.020276 | 0.0 | 2.30 Comm | 0.031568 | 0.031568 | 0.031568 | 0.0 | 3.59 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.07 Other | | 0.08847 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54196 ave 54196 max 54196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54196 Ave neighs/atom = 467.207 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 : 1687213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687213 -20.626887 -20.626887 -35.662743 6.7338691 -0.083208993 -113.63889 -20.626887 0 1687300 -20.627637 -20.627637 6.6040485 14.986882 9.7407388 -4.9154756 -20.627637 0 1687400 -20.627649 -20.627649 -0.1124921 0.26808306 -0.07839515 -0.5271642 -20.627649 0 1687500 -20.627649 -20.627649 0.29368213 0.31336451 0.0049370225 0.56274486 -20.627649 0 1687600 -20.627649 -20.627649 0.00013295547 0.0011882191 0.0015371915 -0.0023265442 -20.627649 0 1687700 -20.627649 -20.627649 -0.0045155465 -0.0048650149 -0.0033581034 -0.0053235212 -20.627649 0 1687800 -20.627649 -20.627649 -8.6407023e-05 -0.0015136013 0.00012798113 0.0011263991 -20.627649 0 1687900 -20.627649 -20.627649 8.9328911e-05 0.00016867327 1.6334384e-05 8.2979077e-05 -20.627649 0 1687942 -20.627649 -20.627649 -6.3238328e-06 -1.3944493e-05 -9.2948379e-06 4.2678323e-06 -20.627649 0 Loop time of 1.0764 on 1 procs for 729 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6268866967 -20.6276491158 -20.6276491158 Force two-norm initial, final = 0.150208 7.0516e-08 Force max component initial, final = 0.145231 1.78129e-08 Final line search alpha, max atom move = 0.5 8.90644e-09 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89345 | 0.89345 | 0.89345 | 0.0 | 83.00 Neigh | 0.035479 | 0.035479 | 0.035479 | 0.0 | 3.30 Comm | 0.038667 | 0.038667 | 0.038667 | 0.0 | 3.59 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.07 Other | | 0.1079 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54204 ave 54204 max 54204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54204 Ave neighs/atom = 467.276 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 : 1687942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687942 -20.637526 -20.637526 -41.784531 6.0341866 0.177864 -131.56564 -20.637526 0 1688000 -20.638545 -20.638545 -5.3386622 -4.7322965 -9.8729408 -1.4107494 -20.638545 0 1688100 -20.63857 -20.63857 0.10539351 0.1228499 -0.012239203 0.20556984 -20.63857 0 1688200 -20.638571 -20.638571 -0.099590768 -0.072720691 -0.32218849 0.096136876 -20.638571 0 1688300 -20.638571 -20.638571 0.029022653 0.10229867 0.0038364661 -0.019067176 -20.638571 0 1688400 -20.638571 -20.638571 -0.0023595032 -0.015827676 0.0053252262 0.0034239403 -20.638571 0 1688500 -20.638571 -20.638571 0.00068117404 0.0025923794 -8.6534345e-05 -0.00046232296 -20.638571 0 1688600 -20.638571 -20.638571 -0.00071946115 -0.0021212575 -0.0024961554 0.0024590294 -20.638571 0 1688648 -20.638571 -20.638571 3.0529491e-07 -1.9577643e-06 1.2960839e-06 1.5775652e-06 -20.638571 0 Loop time of 1.35854 on 1 procs for 706 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6375258345 -20.6385708623 -20.6385708623 Force two-norm initial, final = 0.173823 1.59508e-07 Force max component initial, final = 0.168071 4.37801e-08 Final line search alpha, max atom move = 0.5 2.18901e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0891 | 1.0891 | 1.0891 | 0.0 | 80.17 Neigh | 0.059871 | 0.059871 | 0.059871 | 0.0 | 4.41 Comm | 0.039309 | 0.039309 | 0.039309 | 0.0 | 2.89 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.06 Other | | 0.1694 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54252 ave 54252 max 54252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54252 Ave neighs/atom = 467.69 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 : 1688648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688648 -20.649995 -20.649995 -48.32451 3.9305182 0.13310145 -149.03715 -20.649995 0 1688700 -20.651297 -20.651297 -0.75139108 2.9877186 -2.3959687 -2.8459232 -20.651297 0 1688800 -20.651362 -20.651362 0.28311529 -0.27741236 1.2491463 -0.12238809 -20.651362 0 1688900 -20.651362 -20.651362 0.062933695 0.074859986 -0.094194508 0.20813561 -20.651362 0 1689000 -20.651362 -20.651362 0.00055419973 0.00033759775 0.0019062521 -0.00058125064 -20.651362 0 1689100 -20.651362 -20.651362 4.9333487e-05 4.4447337e-05 5.3887791e-05 4.9665334e-05 -20.651362 0 1689200 -20.651362 -20.651362 -6.3982488e-06 -8.8879978e-06 -4.5617553e-06 -5.7449933e-06 -20.651362 0 1689252 -20.651362 -20.651362 7.9758174e-08 8.4107648e-08 8.4441918e-08 7.0724956e-08 -20.651362 0 Loop time of 1.13121 on 1 procs for 604 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6499953835 -20.651362094 -20.651362094 Force two-norm initial, final = 0.196788 1.84712e-10 Force max component initial, final = 0.190298 1.07768e-10 Final line search alpha, max atom move = 1 1.07768e-10 Iterations, force evaluations = 604 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89508 | 0.89508 | 0.89508 | 0.0 | 79.13 Neigh | 0.052501 | 0.052501 | 0.052501 | 0.0 | 4.64 Comm | 0.051658 | 0.051658 | 0.051658 | 0.0 | 4.57 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.06 Other | | 0.1312 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54276 ave 54276 max 54276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54276 Ave neighs/atom = 467.897 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 : 1689252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689252 -20.664296 -20.664296 -54.234729 0.59372053 1.2549486 -164.55286 -20.664296 0 1689300 -20.66592 -20.66592 -16.645803 -8.8267324 -15.877095 -25.233582 -20.66592 0 1689400 -20.665996 -20.665996 0.3788853 0.61362635 0.36083743 0.16219212 -20.665996 0 1689500 -20.665996 -20.665996 0.24002926 0.29238272 0.27495537 0.15274969 -20.665996 0 1689600 -20.665997 -20.665997 0.04456966 0.12944554 0.0053348137 -0.001071379 -20.665997 0 1689700 -20.665997 -20.665997 0.040911749 -0.010571963 0.049668344 0.083638866 -20.665997 0 1689800 -20.665997 -20.665997 0.0030409716 0.0013698472 0.0050660009 0.0026870668 -20.665997 0 1689900 -20.665997 -20.665997 3.2949589e-06 1.0001621e-05 -3.5849139e-08 -8.0895386e-08 -20.665997 0 1690000 -20.665997 -20.665997 1.857873e-06 2.8283937e-07 -1.7413837e-07 5.464918e-06 -20.665997 0 1690100 -20.665997 -20.665997 1.6688841e-06 1.6819321e-06 6.3736176e-08 3.260984e-06 -20.665997 0 1690200 -20.665997 -20.665997 1.6920819e-08 3.3804779e-07 -2.2563479e-07 -6.1650542e-08 -20.665997 0 1690238 -20.665997 -20.665997 5.1395694e-09 2.6099596e-08 -9.54068e-09 -1.1402074e-09 -20.665997 0 Loop time of 1.98629 on 1 procs for 986 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6642964929 -20.6659966415 -20.6659966415 Force two-norm initial, final = 0.217254 5.06559e-11 Force max component initial, final = 0.209994 3.3284e-11 Final line search alpha, max atom move = 1 3.3284e-11 Iterations, force evaluations = 986 1971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6831 | 1.6831 | 1.6831 | 0.0 | 84.74 Neigh | 0.07941 | 0.07941 | 0.07941 | 0.0 | 4.00 Comm | 0.064336 | 0.064336 | 0.064336 | 0.0 | 3.24 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.05 Other | | 0.1581 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54315 ave 54315 max 54315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54315 Ave neighs/atom = 468.233 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 : 1690238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690238 -20.680283 -20.680283 -58.755307 -3.7330655 2.9692123 -175.50207 -20.680283 0 1690300 -20.682223 -20.682223 -11.42808 -6.7947805 -14.390887 -13.098572 -20.682223 0 1690400 -20.682275 -20.682275 -0.028038063 0.10445294 0.092489102 -0.28105623 -20.682275 0 1690500 -20.682276 -20.682276 -0.026824046 -0.034852293 -0.061282804 0.01566296 -20.682276 0 1690600 -20.682276 -20.682276 -0.010294147 -0.0097442379 -0.012720991 -0.0084172133 -20.682276 0 1690700 -20.682276 -20.682276 0.00062178069 0.0026336613 -0.015838369 0.015070049 -20.682276 0 1690800 -20.682276 -20.682276 0.006574014 0.0086973765 0.0067305221 0.0042941432 -20.682276 0 1690900 -20.682276 -20.682276 -0.0010715798 -0.0015351132 0.0020554371 -0.0037350633 -20.682276 0 1690954 -20.682276 -20.682276 -1.4537524e-05 -1.2942064e-05 -1.6735627e-05 -1.3934882e-05 -20.682276 0 Loop time of 1.56402 on 1 procs for 716 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.6802826114 -20.6822757792 -20.6822757792 Force two-norm initial, final = 0.231942 1.68224e-07 Force max component initial, final = 0.223833 3.42546e-08 Final line search alpha, max atom move = 0.5 1.71273e-08 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2805 | 1.2805 | 1.2805 | 0.0 | 81.87 Neigh | 0.086025 | 0.086025 | 0.086025 | 0.0 | 5.50 Comm | 0.059936 | 0.059936 | 0.059936 | 0.0 | 3.83 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.05 Other | | 0.1367 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54355 ave 54355 max 54355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54355 Ave neighs/atom = 468.578 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 : 1690954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690954 -20.697509 -20.697509 -61.502967 -9.5776834 6.0306165 -180.96183 -20.697509 0 1691000 -20.699607 -20.699607 3.6655431 1.9062996 1.9895479 7.1007817 -20.699607 0 1691100 -20.699681 -20.699681 0.67266655 0.96370011 0.46078653 0.59351302 -20.699681 0 1691200 -20.699682 -20.699682 0.0094510023 0.010664516 0.0039361182 0.013752372 -20.699682 0 1691300 -20.699682 -20.699682 6.1254566e-05 0.0001338495 0.00019626489 -0.00014635069 -20.699682 0 1691400 -20.699682 -20.699682 -2.1691964e-05 -1.7673027e-05 -1.9442721e-05 -2.7960143e-05 -20.699682 0 1691486 -20.699682 -20.699682 2.1192895e-07 1.4756097e-07 2.3517857e-07 2.530473e-07 -20.699682 0 Loop time of 1.07303 on 1 procs for 532 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.6975085806 -20.6996819291 -20.6996819291 Force two-norm initial, final = 0.239654 6.33753e-10 Force max component initial, final = 0.230651 3.22555e-10 Final line search alpha, max atom move = 1 3.22555e-10 Iterations, force evaluations = 532 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89021 | 0.89021 | 0.89021 | 0.0 | 82.96 Neigh | 0.058066 | 0.058066 | 0.058066 | 0.0 | 5.41 Comm | 0.028743 | 0.028743 | 0.028743 | 0.0 | 2.68 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.05 Other | | 0.09537 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54419 ave 54419 max 54419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54419 Ave neighs/atom = 469.129 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 : 1691486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691486 -20.715103 -20.715103 -61.833954 -17.680956 9.925568 -177.74648 -20.715103 0 1691500 -20.716888 -20.716888 13.130344 27.030816 12.778788 -0.41857118 -20.716888 0 1691600 -20.717227 -20.717227 -1.3551234 -1.6011053 0.27246023 -2.7367251 -20.717227 0 1691700 -20.717233 -20.717233 0.0028680418 0.011745446 0.0081870393 -0.011328361 -20.717233 0 1691800 -20.717233 -20.717233 0.0032878486 -0.01321248 0.0022153062 0.02086072 -20.717233 0 1691900 -20.717233 -20.717233 -7.9682636e-05 -0.0010635057 0.00025380347 0.00057065437 -20.717233 0 1692000 -20.717233 -20.717233 -0.00033917818 0.00041497432 -0.00076726465 -0.00066524422 -20.717233 0 1692100 -20.717233 -20.717233 2.5604764e-06 1.139233e-06 4.2346065e-06 2.3075897e-06 -20.717233 0 1692195 -20.717233 -20.717233 -3.3197899e-09 4.0926927e-08 5.0955501e-08 -1.018418e-07 -20.717233 0 Loop time of 1.27333 on 1 procs for 709 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7151028904 -20.7172331284 -20.7172331284 Force two-norm initial, final = 0.236493 2.92076e-10 Force max component initial, final = 0.226408 1.29737e-10 Final line search alpha, max atom move = 0.5 6.48683e-11 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0435 | 1.0435 | 1.0435 | 0.0 | 81.95 Neigh | 0.055567 | 0.055567 | 0.055567 | 0.0 | 4.36 Comm | 0.039098 | 0.039098 | 0.039098 | 0.0 | 3.07 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.06 Other | | 0.1342 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54464 ave 54464 max 54464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54464 Ave neighs/atom = 469.517 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 : 1692195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692195 -20.731611 -20.731611 -57.511287 -27.378034 16.524219 -161.68005 -20.731611 0 1692200 -20.732778 -20.732778 31.291449 48.723437 61.697383 -16.546474 -20.732778 0 1692300 -20.733363 -20.733363 1.8067563 1.9520794 1.3134129 2.1547766 -20.733363 0 1692400 -20.733376 -20.733376 -0.36874043 -0.42586261 -0.32635347 -0.35400522 -20.733376 0 1692500 -20.733376 -20.733376 -0.012474106 -0.04051668 0.048265513 -0.045171151 -20.733376 0 1692600 -20.733376 -20.733376 0.0048379845 -0.0063115084 0.010284257 0.010541205 -20.733376 0 1692700 -20.733376 -20.733376 0.00026221401 -9.4415559e-05 0.001014326 -0.00013326839 -20.733376 0 1692800 -20.733376 -20.733376 0.00017140559 0.00049570729 2.994728e-05 -1.1437814e-05 -20.733376 0 1692856 -20.733376 -20.733376 7.0176987e-05 -2.1887019e-06 5.1511396e-05 0.00016120827 -20.733376 0 Loop time of 1.36766 on 1 procs for 661 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7316114677 -20.7333763455 -20.7333763455 Force two-norm initial, final = 0.217711 2.73961e-07 Force max component initial, final = 0.205817 2.05242e-07 Final line search alpha, max atom move = 1 2.05242e-07 Iterations, force evaluations = 661 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1068 | 1.1068 | 1.1068 | 0.0 | 80.93 Neigh | 0.074151 | 0.074151 | 0.074151 | 0.0 | 5.42 Comm | 0.061731 | 0.061731 | 0.061731 | 0.0 | 4.51 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.05 Other | | 0.1242 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54536 ave 54536 max 54536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54536 Ave neighs/atom = 470.138 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 : 1692856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692856 -20.745043 -20.745043 -46.771557 -37.877082 25.35698 -127.79457 -20.745043 0 1692900 -20.746098 -20.746098 -0.43302194 0.40403635 0.63248988 -2.335592 -20.746098 0 1693000 -20.746145 -20.746145 -0.7351283 -1.0168661 -0.46261465 -0.72590412 -20.746145 0 1693100 -20.746147 -20.746147 0.064440814 0.78247455 -0.18428627 -0.40486584 -20.746147 0 1693200 -20.746147 -20.746147 0.17529811 0.48767295 0.30104888 -0.26282749 -20.746147 0 1693300 -20.746148 -20.746148 -0.043090335 -0.010985967 -0.030128821 -0.088156217 -20.746148 0 1693400 -20.746148 -20.746148 -0.016973282 -0.026204296 -0.058307638 0.033592088 -20.746148 0 1693500 -20.746148 -20.746148 0.0018029359 0.0017852483 0.0015606169 0.0020629426 -20.746148 0 1693600 -20.746148 -20.746148 -0.00047363663 -0.00066254661 0.00014071381 -0.0008990771 -20.746148 0 1693700 -20.746148 -20.746148 -5.0260721e-06 5.6883226e-06 -1.2075714e-05 -8.6908245e-06 -20.746148 0 1693800 -20.746148 -20.746148 4.9822293e-07 4.5386791e-06 1.1875346e-07 -3.1627638e-06 -20.746148 0 1693900 -20.746148 -20.746148 -4.5833789e-08 -7.0214714e-07 1.1360113e-06 -5.7136553e-07 -20.746148 0 1693913 -20.746148 -20.746148 -8.5321177e-10 6.0839212e-10 6.5628e-09 -9.7308274e-09 -20.746148 0 Loop time of 1.78306 on 1 procs for 1057 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7450431165 -20.7461475954 -20.7461475954 Force two-norm initial, final = 0.178826 8.57178e-11 Force max component initial, final = 0.162595 1.91428e-11 Final line search alpha, max atom move = 0.5 9.57142e-12 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4944 | 1.4944 | 1.4944 | 0.0 | 83.81 Neigh | 0.034998 | 0.034998 | 0.034998 | 0.0 | 1.96 Comm | 0.057305 | 0.057305 | 0.057305 | 0.0 | 3.21 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0011477 | 0.0011477 | 0.0011477 | 0.0 | 0.06 Other | | 0.195 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54532 ave 54532 max 54532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54532 Ave neighs/atom = 470.103 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 : 1693913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693913 -20.753431 -20.753431 -28.957144 -44.789651 35.178644 -77.260425 -20.753431 0 1694000 -20.753849 -20.753849 0.68897963 -0.17079554 2.4914626 -0.25372815 -20.753849 0 1694100 -20.753853 -20.753853 -0.14800439 0.0081161401 -0.41281354 -0.039315754 -20.753853 0 1694200 -20.753853 -20.753853 0.27764953 0.011562394 0.48834188 0.33304432 -20.753853 0 1694300 -20.753853 -20.753853 -0.00044911545 -0.0070769392 0.0054282941 0.00030129869 -20.753853 0 1694400 -20.753853 -20.753853 -0.0042899488 0.00078326567 -0.001305711 -0.012347401 -20.753853 0 1694500 -20.753853 -20.753853 -0.00056907988 -0.00091907 -0.001176037 0.00038786734 -20.753853 0 1694600 -20.753853 -20.753853 5.409689e-06 3.4520332e-06 3.4600833e-06 9.3169505e-06 -20.753853 0 1694609 -20.753853 -20.753853 -5.2000819e-06 6.6771853e-07 -1.7861647e-06 -1.4481799e-05 -20.753853 0 Loop time of 1.12724 on 1 procs for 696 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7534312769 -20.7538530688 -20.7538530688 Force two-norm initial, final = 0.125516 1.88151e-08 Force max component initial, final = 0.0982595 1.84193e-08 Final line search alpha, max atom move = 1 1.84193e-08 Iterations, force evaluations = 696 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93326 | 0.93326 | 0.93326 | 0.0 | 82.79 Neigh | 0.026638 | 0.026638 | 0.026638 | 0.0 | 2.36 Comm | 0.035446 | 0.035446 | 0.035446 | 0.0 | 3.14 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.06 Other | | 0.131 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54294 ave 54294 max 54294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54294 Ave neighs/atom = 468.052 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 : 1694609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694609 -20.755867 -20.755867 -7.7576184 -46.200326 43.755618 -20.828147 -20.755867 0 1694700 -20.755925 -20.755925 -1.2788677 -2.312765 -0.86932502 -0.65451303 -20.755925 0 1694800 -20.755926 -20.755926 0.077346553 0.55066777 -0.045061725 -0.27356638 -20.755926 0 1694900 -20.755926 -20.755926 0.21736389 0.11397152 0.28078551 0.25733463 -20.755926 0 1695000 -20.755926 -20.755926 -0.00058545345 0.017350432 -0.0084231258 -0.010683666 -20.755926 0 1695100 -20.755926 -20.755926 0.0015410696 0.0011700033 0.0042486259 -0.0007954205 -20.755926 0 1695200 -20.755926 -20.755926 0.0011154272 0.0012283973 0.0006939323 0.0014239518 -20.755926 0 1695300 -20.755926 -20.755926 5.7569498e-07 -1.7478809e-05 -5.096661e-06 2.4302555e-05 -20.755926 0 1695371 -20.755926 -20.755926 -1.9641425e-07 2.918608e-07 3.2439295e-07 -1.2054965e-06 -20.755926 0 Loop time of 1.1813 on 1 procs for 762 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7558669415 -20.7559261419 -20.7559261419 Force two-norm initial, final = 0.0856901 2.87894e-09 Force max component initial, final = 0.0587437 1.53282e-09 Final line search alpha, max atom move = 1 1.53282e-09 Iterations, force evaluations = 762 1523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.005 | 1.005 | 1.005 | 0.0 | 85.08 Neigh | 0.018121 | 0.018121 | 0.018121 | 0.0 | 1.53 Comm | 0.041008 | 0.041008 | 0.041008 | 0.0 | 3.47 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.07 Other | | 0.1162 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54335 ave 54335 max 54335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54335 Ave neighs/atom = 468.405 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 : 1695371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695371 -20.75317 -20.75317 10.648388 -44.537301 48.339105 28.14336 -20.75317 0 1695400 -20.753239 -20.753239 -0.36970578 -0.3502071 -0.28626069 -0.47264955 -20.753239 0 1695500 -20.753243 -20.753243 0.22332824 -0.0079404919 0.62166108 0.056264138 -20.753243 0 1695600 -20.753243 -20.753243 -0.056035661 -0.087744594 -0.065274404 -0.015087986 -20.753243 0 1695700 -20.753243 -20.753243 0.044506583 0.025745066 0.003983531 0.10379115 -20.753243 0 1695800 -20.753243 -20.753243 -0.014814499 -0.019758685 0.0023676612 -0.027052474 -20.753243 0 1695900 -20.753243 -20.753243 -0.00063680827 -0.00022366928 -0.00055459663 -0.0011321589 -20.753243 0 1695912 -20.753243 -20.753243 0.0010206105 0.0017029699 0.0021920024 -0.00083314086 -20.753243 0 Loop time of 1.54128 on 1 procs for 541 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7531704636 -20.7532430235 -20.7532430235 Force two-norm initial, final = 0.0916342 3.72518e-06 Force max component initial, final = 0.0614594 2.78648e-06 Final line search alpha, max atom move = 1 2.78648e-06 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2893 | 1.2893 | 1.2893 | 0.0 | 83.65 Neigh | 0.0094261 | 0.0094261 | 0.0094261 | 0.0 | 0.61 Comm | 0.093257 | 0.093257 | 0.093257 | 0.0 | 6.05 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.04 Other | | 0.1486 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54292 ave 54292 max 54292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54292 Ave neighs/atom = 468.034 Neighbor list builds = 8 Dangerous builds = 5 All done Total wall time: 1:02:06 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.12579 4.12579 4.12579 Created orthogonal box = (0 0 0) to (5.05304 2.91738 138.158) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.73739 5.83475 7.14608 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.6908 ghost atom cutoff = 12.6908 binsize = 6.3454, bins = 1 1 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.451 | 4.451 | 4.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -20.365144 -20.365144 1441.2642 -113.75843 -113.75843 4551.3095 -20.365144 0 100 -20.678647 -20.678647 -56.502693 -42.706297 -42.550418 -84.251363 -20.678647 0 200 -20.681095 -20.681095 -4.6039681 6.5448838 -18.35753 -1.9992581 -20.681095 0 300 -20.681727 -20.681727 -4.6533204 2.7425136 -1.9244246 -14.77805 -20.681727 0 400 -20.681813 -20.681813 -2.4562087 -14.592644 4.6595287 2.5644889 -20.681813 0 500 -20.681867 -20.681867 -1.5531488 -3.7020465 -1.7587662 0.80136623 -20.681867 0 600 -20.719817 -20.719817 66.353466 99.522959 239.07427 -139.53683 -20.719817 0 700 -20.741386 -20.741386 -24.93159 -50.58085 -13.805413 -10.408508 -20.741386 0 800 -20.747019 -20.747019 2.0557848 4.9807104 -4.7594132 5.9460571 -20.747019 0 900 -20.7532 -20.7532 9.4679783 26.836931 -16.35824 17.925244 -20.7532 0 1000 -20.754917 -20.754917 -0.16000737 2.1152052 3.235874 -5.8311013 -20.754917 0 1100 -20.755436 -20.755436 -24.836139 -24.911508 2.7659309 -52.362839 -20.755436 0 1200 -20.756001 -20.756001 -1.4364702 -1.5393616 -0.90960479 -1.8604441 -20.756001 0 1300 -20.756313 -20.756313 -12.703227 -20.069059 -2.4966331 -15.543989 -20.756313 0 1400 -20.756394 -20.756394 0.39143977 2.5539508 0.42199293 -1.8016244 -20.756394 0 1500 -20.756463 -20.756463 -0.51441219 11.575362 -8.7884435 -4.3301549 -20.756463 0 1600 -20.756546 -20.756546 0.092443307 0.56909824 -0.50541122 0.2136429 -20.756546 0 1700 -20.756598 -20.756598 0.75696747 1.7912505 1.8267904 -1.3471384 -20.756598 0 1800 -20.756602 -20.756602 -0.23683033 -0.14338023 -0.46685828 -0.10025248 -20.756602 0 1900 -20.756605 -20.756605 -0.1453007 -0.29253908 -0.1794715 0.036108473 -20.756605 0 2000 -20.756606 -20.756606 0.18076684 0.3142371 0.12466042 0.10340301 -20.756606 0 2100 -20.756606 -20.756606 -0.0074216227 0.17877669 -0.27501373 0.073972166 -20.756606 0 2200 -20.756606 -20.756606 0.20538088 0.27079611 -0.0025249848 0.34787153 -20.756606 0 2300 -20.756606 -20.756606 -0.0035121145 -0.0050818084 -0.0014416251 -0.0040129099 -20.756606 0 2400 -20.756606 -20.756606 -0.00051068891 -0.00060836547 0.00017365224 -0.0010973535 -20.756606 0 2465 -20.756606 -20.756606 2.8378349e-06 1.1159069e-05 -7.8170856e-06 5.1715217e-06 -20.756606 0 Loop time of 5.57278 on 1 procs for 2465 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.3651436665 -20.7566061535 -20.7566061535 Force two-norm initial, final = 6.27727 3.08877e-07 Force max component initial, final = 5.78557 4.79118e-08 Final line search alpha, max atom move = 0.5 2.39559e-08 Iterations, force evaluations = 2465 4925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8874 | 3.8874 | 3.8874 | 0.0 | 69.76 Neigh | 0.87272 | 0.87272 | 0.87272 | 0.0 | 15.66 Comm | 0.27163 | 0.27163 | 0.27163 | 0.0 | 4.87 Output | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5405 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7750 ave 7750 max 7750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55234 ave 55234 max 55234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55234 Ave neighs/atom = 476.155 Neighbor list builds = 768 Dangerous builds = 455 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2465 -20.753306 -20.753306 16.566245 -388.83166 399.60433 38.926068 -20.753306 0 2500 -20.755716 -20.755716 7.7596652 13.914788 -12.456412 21.82062 -20.755716 0 2600 -20.755883 -20.755883 0.93948767 -0.79347581 5.1653694 -1.5534306 -20.755883 0 2700 -20.755927 -20.755927 -0.071791646 -2.9333167 -0.24932977 2.9672715 -20.755927 0 2800 -20.75594 -20.75594 -3.1751783 -3.4627956 -1.7720529 -4.2906863 -20.75594 0 2900 -20.755955 -20.755955 -0.52910314 0.8904962 -0.93864075 -1.5391649 -20.755955 0 3000 -20.755956 -20.755956 -0.30979103 -0.12719862 -0.36029439 -0.44188007 -20.755956 0 3100 -20.755957 -20.755957 -0.063676125 0.058050217 0.012189234 -0.26126783 -20.755957 0 3200 -20.755957 -20.755957 -0.0044934486 0.012339209 -0.0098908244 -0.01592873 -20.755957 0 3300 -20.755957 -20.755957 -0.0062930148 -9.119794e-06 -0.010320965 -0.0085489592 -20.755957 0 3400 -20.755958 -20.755958 0.017280105 0.043291354 0.0084536761 9.5286472e-05 -20.755958 0 3500 -20.755958 -20.755958 0.010087148 0.0013231764 0.012569652 0.016368617 -20.755958 0 3600 -20.755958 -20.755958 -0.0029206701 -0.0023102686 0.0058895836 -0.012341325 -20.755958 0 3700 -20.755958 -20.755958 0.0097134653 0.01289472 0.016517555 -0.0002718787 -20.755958 0 3800 -20.755958 -20.755958 0.00019895154 -0.00016552919 0.00038952795 0.00037285586 -20.755958 0 3882 -20.755958 -20.755958 0.00035641561 0.00052460403 -0.00012637083 0.00067101363 -20.755958 0 Loop time of 3.29641 on 1 procs for 1417 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7533059166 -20.7559575221 -20.7559575221 Force two-norm initial, final = 0.711116 1.16239e-06 Force max component initial, final = 0.508042 8.53064e-07 Final line search alpha, max atom move = 1 8.53064e-07 Iterations, force evaluations = 1417 2831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.719 | 2.719 | 2.719 | 0.0 | 82.48 Neigh | 0.10765 | 0.10765 | 0.10765 | 0.0 | 3.27 Comm | 0.12194 | 0.12194 | 0.12194 | 0.0 | 3.70 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3474 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54358 ave 54358 max 54358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54358 Ave neighs/atom = 468.603 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 : 3882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3882 -20.755891 -20.755891 0.25589176 -7.5564299 7.6472437 0.67686154 -20.755891 0 3900 -20.755892 -20.755892 -0.18842173 -0.16631223 -0.29485844 -0.10409454 -20.755892 0 4000 -20.755892 -20.755892 0.0036446802 -0.0018502757 0.0013067468 0.011477569 -20.755892 0 4100 -20.755892 -20.755892 0.00085878537 0.0020179783 0.00025418335 0.00030419446 -20.755892 0 4200 -20.755892 -20.755892 9.1972747e-05 -2.6970345e-05 -0.0004301045 0.00073299309 -20.755892 0 4242 -20.755892 -20.755892 1.4076903e-07 5.0012388e-06 -3.0009039e-07 -4.2788413e-06 -20.755892 0 Loop time of 0.741254 on 1 procs for 360 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7558911273 -20.7558919304 -20.7558919304 Force two-norm initial, final = 0.0137262 5.02459e-08 Force max component initial, final = 0.00972287 1.27361e-08 Final line search alpha, max atom move = 0.5 6.36807e-09 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62195 | 0.62195 | 0.62195 | 0.0 | 83.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031607 | 0.031607 | 0.031607 | 0.0 | 4.26 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.05 Other | | 0.08722 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54358 ave 54358 max 54358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54358 Ave neighs/atom = 468.603 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 : 4242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4242 -20.755699 -20.755699 0.74510646 -7.4692414 7.7288647 1.975696 -20.755699 0 4300 -20.7557 -20.7557 -0.035997094 0.003648812 -0.02929372 -0.082346373 -20.7557 0 4400 -20.7557 -20.7557 -0.0011847805 -0.0016959073 -0.0013993924 -0.00045904176 -20.7557 0 4500 -20.7557 -20.7557 7.5289324e-05 0.00025643212 4.0826734e-05 -7.1390879e-05 -20.7557 0 4600 -20.7557 -20.7557 1.0269117e-06 1.8692704e-06 -3.8772415e-07 1.599189e-06 -20.7557 0 4700 -20.7557 -20.7557 -1.9301406e-07 -2.9618909e-08 -2.6608549e-07 -2.8333779e-07 -20.7557 0 4800 -20.7557 -20.7557 4.0343473e-10 -1.9861427e-09 1.3809124e-09 1.8155345e-09 -20.7557 0 4824 -20.7557 -20.7557 1.8434541e-10 1.6824748e-10 2.6902622e-10 1.1576254e-10 -20.7557 0 Loop time of 0.866042 on 1 procs for 582 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7556986733 -20.7556996553 -20.7556996553 Force two-norm initial, final = 0.0139392 6.18469e-13 Force max component initial, final = 0.00982666 3.42033e-13 Final line search alpha, max atom move = 1 3.42033e-13 Iterations, force evaluations = 582 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74222 | 0.74222 | 0.74222 | 0.0 | 85.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030785 | 0.030785 | 0.030785 | 0.0 | 3.55 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.07 Other | | 0.09226 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54269 ave 54269 max 54269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54269 Ave neighs/atom = 467.836 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 : 4824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4824 -20.755387 -20.755387 1.2084416 -7.3668796 7.7897588 3.2024456 -20.755387 0 4900 -20.755388 -20.755388 -0.015896475 0.021739606 -0.025374264 -0.044054768 -20.755388 0 5000 -20.755388 -20.755388 -0.00098484225 -0.0040099281 -0.0079517645 0.0090071658 -20.755388 0 5100 -20.755388 -20.755388 0.00070851208 0.0010816994 0.0010206485 2.3188366e-05 -20.755388 0 5179 -20.755388 -20.755388 -1.4962823e-06 9.9874398e-07 -5.3683797e-06 -1.1921109e-07 -20.755388 0 Loop time of 0.817154 on 1 procs for 355 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.755386526 -20.7553878659 -20.7553878659 Force two-norm initial, final = 0.0142992 6.10054e-07 Force max component initial, final = 0.00990414 1.32337e-07 Final line search alpha, max atom move = 0.5 6.61684e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73803 | 0.73803 | 0.73803 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017154 | 0.017154 | 0.017154 | 0.0 | 2.10 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.04 Other | | 0.06154 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54245 ave 54245 max 54245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54245 Ave neighs/atom = 467.629 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 : 5179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5179 -20.754962 -20.754962 1.6436549 -7.2513028 7.8301318 4.3521358 -20.754962 0 5200 -20.754964 -20.754964 0.374171 0.15193591 0.39710916 0.57346794 -20.754964 0 5300 -20.754964 -20.754964 -0.0041925015 -0.010096861 -0.00062587535 -0.0018547678 -20.754964 0 5400 -20.754964 -20.754964 -0.0032616859 -0.00312552 -0.0033251686 -0.0033343692 -20.754964 0 5415 -20.754964 -20.754964 -1.8580649e-06 0.00033957742 -0.00054026222 0.0001951106 -20.754964 0 Loop time of 0.715143 on 1 procs for 236 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7549623556 -20.7549641966 -20.7549641966 Force two-norm initial, final = 0.0147632 1.5602e-06 Force max component initial, final = 0.00995556 6.86892e-07 Final line search alpha, max atom move = 1 6.86892e-07 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62194 | 0.62194 | 0.62194 | 0.0 | 86.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014298 | 0.014298 | 0.014298 | 0.0 | 2.00 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.04 Other | | 0.07855 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54221 ave 54221 max 54221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54221 Ave neighs/atom = 467.422 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 : 5415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5415 -20.754434 -20.754434 2.0492935 -7.1236217 7.8497454 5.421757 -20.754434 0 5500 -20.754437 -20.754437 0.093274739 0.020039142 0.31995366 -0.060168581 -20.754437 0 5600 -20.754437 -20.754437 0.015303729 0.064492711 -0.00094292781 -0.017638596 -20.754437 0 5700 -20.754437 -20.754437 0.0029745085 -0.00024429041 0.0090212828 0.00014653324 -20.754437 0 5800 -20.754437 -20.754437 0.0048338813 0.00038364202 0.0021147383 0.012003263 -20.754437 0 5900 -20.754437 -20.754437 -0.00052339456 0.00016334388 -0.00083523417 -0.00089829339 -20.754437 0 6000 -20.754437 -20.754437 1.2277399e-05 1.679837e-05 7.6655077e-06 1.2368321e-05 -20.754437 0 6100 -20.754437 -20.754437 -3.6078572e-07 -4.5059594e-07 -2.9369519e-07 -3.3806603e-07 -20.754437 0 6200 -20.754437 -20.754437 2.7542892e-09 8.8542443e-10 -6.4765113e-10 8.0250944e-09 -20.754437 0 6215 -20.754437 -20.754437 -1.0639121e-09 -1.4851209e-09 -8.1059545e-10 -8.9601993e-10 -20.754437 0 Loop time of 1.64122 on 1 procs for 800 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7544341786 -20.7544366282 -20.7544366282 Force two-norm initial, final = 0.0152903 3.03431e-12 Force max component initial, final = 0.00998062 1.88838e-12 Final line search alpha, max atom move = 1 1.88838e-12 Iterations, force evaluations = 800 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4016 | 1.4016 | 1.4016 | 0.0 | 85.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048713 | 0.048713 | 0.048713 | 0.0 | 2.97 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.06 Other | | 0.1896 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54253 ave 54253 max 54253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54253 Ave neighs/atom = 467.698 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 : 6215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6215 -20.75381 -20.75381 2.4243281 -6.9862799 7.8506906 6.4085735 -20.75381 0 6300 -20.753813 -20.753813 0.028765489 0.098423823 -0.0097662913 -0.002361065 -20.753813 0 6400 -20.753813 -20.753813 0.013644655 0.073047435 -0.029535792 -0.0025776779 -20.753813 0 6500 -20.753813 -20.753813 -7.4527904e-05 0.0045504176 -0.0033789107 -0.0013950906 -20.753813 0 6576 -20.753813 -20.753813 3.5624276e-05 1.2807987e-05 6.0873937e-05 3.3190903e-05 -20.753813 0 Loop time of 0.770667 on 1 procs for 361 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7538102407 -20.7538133739 -20.7538133739 Force two-norm initial, final = 0.0158476 1.87474e-07 Force max component initial, final = 0.00998197 7.73982e-08 Final line search alpha, max atom move = 0.5 3.86991e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66088 | 0.66088 | 0.66088 | 0.0 | 85.75 Neigh | 0.0022559 | 0.0022559 | 0.0022559 | 0.0 | 0.29 Comm | 0.02279 | 0.02279 | 0.02279 | 0.0 | 2.96 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.06 Other | | 0.0842 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54269 ave 54269 max 54269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54269 Ave neighs/atom = 467.836 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 : 6576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6576 -20.753099 -20.753099 2.7681455 -6.8396313 7.8320621 7.3120056 -20.753099 0 6600 -20.753102 -20.753102 0.21439009 -0.10039063 0.45940361 0.28415729 -20.753102 0 6700 -20.753103 -20.753103 0.050158551 -0.023643418 0.10913444 0.064984632 -20.753103 0 6800 -20.753103 -20.753103 -0.00035489393 0.0084875919 0.0059688421 -0.015521116 -20.753103 0 6900 -20.753103 -20.753103 0.000660069 0.0060156342 -0.0097882011 0.0057527738 -20.753103 0 7000 -20.753103 -20.753103 0.00089989876 0.00034586608 0.0014199308 0.00093389937 -20.753103 0 7100 -20.753103 -20.753103 0.0011978054 -8.425748e-05 0.0015954955 0.0020821783 -20.753103 0 7200 -20.753103 -20.753103 9.1516929e-05 0.00014574072 -0.00035160979 0.00048041986 -20.753103 0 7282 -20.753103 -20.753103 -2.4576774e-07 -1.8743576e-05 -2.440688e-05 4.2413153e-05 -20.753103 0 Loop time of 1.51388 on 1 procs for 706 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.753098914 -20.7531027729 -20.7531027729 Force two-norm initial, final = 0.0164051 2.42263e-07 Force max component initial, final = 0.00995847 6.92099e-08 Final line search alpha, max atom move = 0.5 3.4605e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2615 | 1.2615 | 1.2615 | 0.0 | 83.33 Neigh | 0.0025401 | 0.0025401 | 0.0025401 | 0.0 | 0.17 Comm | 0.064658 | 0.064658 | 0.064658 | 0.0 | 4.27 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.06 Other | | 0.1841 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54292 ave 54292 max 54292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54292 Ave neighs/atom = 468.034 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 : 7282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7282 -20.752309 -20.752309 3.0803694 -6.6853802 7.7949701 8.1315182 -20.752309 0 7300 -20.752312 -20.752312 -0.76552322 -2.4094633 0.72238044 -0.6094868 -20.752312 0 7400 -20.752313 -20.752313 -0.014571764 0.045015482 -0.13538672 0.046655948 -20.752313 0 7500 -20.752313 -20.752313 0.012711143 0.039130173 0.0037831042 -0.0047798493 -20.752313 0 7600 -20.752313 -20.752313 0.0041131402 0.046503469 -0.020422909 -0.013741139 -20.752313 0 7700 -20.752313 -20.752313 0.00056983758 -0.0024417512 -0.00071437974 0.0048656437 -20.752313 0 7800 -20.752313 -20.752313 -0.0025456324 -0.0051243434 -0.0033530688 0.00084051487 -20.752313 0 7867 -20.752313 -20.752313 0.00021664852 -0.00061993913 0.00099252602 0.00027735866 -20.752313 0 Loop time of 1.36506 on 1 procs for 585 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7523085941 -20.7523131928 -20.7523131928 Force two-norm initial, final = 0.0169414 1.55122e-06 Force max component initial, final = 0.0103394 1.26201e-06 Final line search alpha, max atom move = 1 1.26201e-06 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1808 | 1.1808 | 1.1808 | 0.0 | 86.50 Neigh | 0.0047381 | 0.0047381 | 0.0047381 | 0.0 | 0.35 Comm | 0.052482 | 0.052482 | 0.052482 | 0.0 | 3.84 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.05 Other | | 0.1261 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54316 ave 54316 max 54316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54316 Ave neighs/atom = 468.241 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 : 7867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7867 -20.751449 -20.751449 3.7549953 -5.895031 7.7635133 9.3965038 -20.751449 0 7900 -20.751454 -20.751454 0.18251445 -0.17544723 -0.79415052 1.5171411 -20.751454 0 8000 -20.751455 -20.751455 0.21507888 0.32673161 0.30853808 0.0099669593 -20.751455 0 8100 -20.751455 -20.751455 0.0023547641 -0.069740798 0.012393082 0.064412008 -20.751455 0 8200 -20.751455 -20.751455 -0.033451832 0.0062763769 -0.089601829 -0.017030042 -20.751455 0 8300 -20.751455 -20.751455 0.0066674778 -0.0016514047 0.0037386493 0.017915189 -20.751455 0 8400 -20.751455 -20.751455 -0.000537212 0.00053203958 -0.00032976779 -0.0018139078 -20.751455 0 8407 -20.751455 -20.751455 3.4335895e-05 0.00081941057 0.00052951761 -0.0012459205 -20.751455 0 Loop time of 1.09862 on 1 procs for 540 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7514491868 -20.7514547207 -20.7514547207 Force two-norm initial, final = 0.0175464 2.25451e-06 Force max component initial, final = 0.0119482 1.58425e-06 Final line search alpha, max atom move = 1 1.58425e-06 Iterations, force evaluations = 540 1079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91557 | 0.91557 | 0.91557 | 0.0 | 83.34 Neigh | 0.0053773 | 0.0053773 | 0.0053773 | 0.0 | 0.49 Comm | 0.030105 | 0.030105 | 0.030105 | 0.0 | 2.74 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.06 Other | | 0.1468 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54316 ave 54316 max 54316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54316 Ave neighs/atom = 468.241 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 : 8407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8407 -20.750528 -20.750528 3.7392476 -6.0501519 7.7344627 9.5334319 -20.750528 0 8500 -20.750534 -20.750534 0.34668134 0.53645268 0.07499068 0.42860066 -20.750534 0 8600 -20.750534 -20.750534 -0.015865961 -0.087012621 0.050295583 -0.010880846 -20.750534 0 8700 -20.750534 -20.750534 -0.020963755 0.01714543 -0.063491314 -0.016545381 -20.750534 0 8800 -20.750534 -20.750534 0.010088931 0.010566542 0.0085101829 0.011190069 -20.750534 0 8900 -20.750534 -20.750534 0.015707166 0.015543998 0.016830415 0.014747086 -20.750534 0 9000 -20.750534 -20.750534 0.0054580959 0.0052720591 0.0087828877 0.0023193409 -20.750534 0 9100 -20.750534 -20.750534 0.0012894797 0.0018423732 0.0026682243 -0.00064215822 -20.750534 0 9200 -20.750534 -20.750534 -0.0011083493 -0.001643218 -0.0010678203 -0.00061400955 -20.750534 0 9300 -20.750534 -20.750534 -1.2822484e-06 1.9553533e-06 -6.477018e-06 6.7491963e-07 -20.750534 0 9400 -20.750534 -20.750534 6.2970211e-08 -4.3173303e-08 -6.3409966e-08 2.954939e-07 -20.750534 0 9500 -20.750534 -20.750534 -5.5785678e-10 -7.103439e-10 -1.2388153e-10 -8.393449e-10 -20.750534 0 9575 -20.750534 -20.750534 -9.5199823e-11 -8.4829433e-11 -1.5462492e-10 -4.6145117e-11 -20.750534 0 Loop time of 1.9435 on 1 procs for 1168 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7505280144 -20.7505340495 -20.7505340495 Force two-norm initial, final = 0.0177726 3.17239e-13 Force max component initial, final = 0.0121226 1.96619e-13 Final line search alpha, max atom move = 1 1.96619e-13 Iterations, force evaluations = 1168 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6829 | 1.6829 | 1.6829 | 0.0 | 86.59 Neigh | 0.0035985 | 0.0035985 | 0.0035985 | 0.0 | 0.19 Comm | 0.059718 | 0.059718 | 0.059718 | 0.0 | 3.07 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0012109 | 0.0012109 | 0.0012109 | 0.0 | 0.06 Other | | 0.1958 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54332 ave 54332 max 54332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54332 Ave neighs/atom = 468.379 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 : 9575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9575 -20.749553 -20.749553 3.8254312 -6.1922404 7.5804569 10.088077 -20.749553 0 9600 -20.749559 -20.749559 1.3010807 1.4622803 -0.75489367 3.1958554 -20.749559 0 9700 -20.749559 -20.749559 0.010754438 -0.034680995 0.094033476 -0.027089167 -20.749559 0 9800 -20.749559 -20.749559 -0.018859249 0.067494811 -0.081527696 -0.042544862 -20.749559 0 9900 -20.749559 -20.749559 -0.0051102045 -0.0092588434 -0.003169944 -0.002901826 -20.749559 0 9976 -20.749559 -20.749559 0.0035219111 0.0079075156 0.0061086858 -0.003450468 -20.749559 0 Loop time of 0.792482 on 1 procs for 401 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7495527464 -20.7495594181 -20.7495594181 Force two-norm initial, final = 0.0182741 1.39596e-05 Force max component initial, final = 0.0128283 1.00561e-05 Final line search alpha, max atom move = 1 1.00561e-05 Iterations, force evaluations = 401 801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63638 | 0.63638 | 0.63638 | 0.0 | 80.30 Neigh | 0.0053418 | 0.0053418 | 0.0053418 | 0.0 | 0.67 Comm | 0.02988 | 0.02988 | 0.02988 | 0.0 | 3.77 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.05 Other | | 0.1203 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54332 ave 54332 max 54332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54332 Ave neighs/atom = 468.379 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 : 9976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9976 -20.748531 -20.748531 4.0184354 -6.01085 7.4859228 10.580233 -20.748531 0 10000 -20.748537 -20.748537 1.1012025 0.53051354 0.38928201 2.383812 -20.748537 0 10100 -20.748538 -20.748538 0.17383138 0.72451804 -0.24386224 0.040838344 -20.748538 0 10200 -20.748538 -20.748538 0.057408737 0.014503131 0.10731346 0.050409623 -20.748538 0 10300 -20.748538 -20.748538 0.012234966 0.016790393 -0.01433269 0.034247196 -20.748538 0 10400 -20.748538 -20.748538 -0.0070005247 -0.0099829081 -0.012970791 0.0019521251 -20.748538 0 10500 -20.748538 -20.748538 -0.0062645117 0.0024602025 -0.0034438 -0.017809938 -20.748538 0 10571 -20.748538 -20.748538 -0.00024485953 -0.00063807504 -0.00084772355 0.00075121999 -20.748538 0 Loop time of 0.978748 on 1 procs for 595 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7485307237 -20.7485379774 -20.7485379774 Force two-norm initial, final = 0.0185985 1.84824e-06 Force max component initial, final = 0.0134545 1.07802e-06 Final line search alpha, max atom move = 1 1.07802e-06 Iterations, force evaluations = 595 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81623 | 0.81623 | 0.81623 | 0.0 | 83.40 Neigh | 0.0060723 | 0.0060723 | 0.0060723 | 0.0 | 0.62 Comm | 0.047945 | 0.047945 | 0.047945 | 0.0 | 4.90 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.07 Other | | 0.1076 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54332 ave 54332 max 54332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54332 Ave neighs/atom = 468.379 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 : 10571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10571 -20.747469 -20.747469 4.1754908 -5.8435308 7.3651165 11.004887 -20.747469 0 10600 -20.747476 -20.747476 -1.0543655 -0.74827843 -2.3142548 -0.10056329 -20.747476 0 10700 -20.747477 -20.747477 0.17233432 0.21918881 0.10791053 0.18990363 -20.747477 0 10800 -20.747477 -20.747477 -0.0038815393 -0.0036205292 -0.026794616 0.018770527 -20.747477 0 10900 -20.747477 -20.747477 -0.026675964 -0.036002321 -0.024926768 -0.019098802 -20.747477 0 11000 -20.747477 -20.747477 -0.002264645 -0.0015334753 -0.015162365 0.0099019048 -20.747477 0 11100 -20.747477 -20.747477 -0.0032703675 -0.0026360453 -0.0070042144 -0.00017084267 -20.747477 0 11200 -20.747477 -20.747477 -0.0023218812 -0.0021257834 -0.00049292561 -0.0043469345 -20.747477 0 11300 -20.747477 -20.747477 0.00026033922 0.00012881108 0.00056963221 8.2574358e-05 -20.747477 0 11400 -20.747477 -20.747477 1.2395963e-05 1.509457e-05 1.5471003e-05 6.6223145e-06 -20.747477 0 11500 -20.747477 -20.747477 2.8090804e-07 4.1137395e-07 1.074078e-07 3.2394236e-07 -20.747477 0 11600 -20.747477 -20.747477 3.369366e-08 9.2163696e-09 3.2753125e-08 5.9111487e-08 -20.747477 0 11612 -20.747477 -20.747477 -4.5175075e-09 -7.0979232e-09 -7.4926038e-09 1.0380045e-09 -20.747477 0 Loop time of 3.36038 on 1 procs for 1041 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7474693831 -20.7474771705 -20.7474771705 Force two-norm initial, final = 0.0188642 1.33086e-11 Force max component initial, final = 0.013995 9.52843e-12 Final line search alpha, max atom move = 1 9.52843e-12 Iterations, force evaluations = 1041 2081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8954 | 2.8954 | 2.8954 | 0.0 | 86.16 Neigh | 0.0063925 | 0.0063925 | 0.0063925 | 0.0 | 0.19 Comm | 0.1009 | 0.1009 | 0.1009 | 0.0 | 3.00 Output | 0.016263 | 0.016263 | 0.016263 | 0.0 | 0.48 Modify | 0.0012379 | 0.0012379 | 0.0012379 | 0.0 | 0.04 Other | | 0.3402 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54333 ave 54333 max 54333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54333 Ave neighs/atom = 468.388 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 : 11612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11612 -20.746379 -20.746379 5.36043 -4.7697277 7.6841607 13.166857 -20.746379 0 11700 -20.746387 -20.746387 0.86702955 1.4700759 0.40440769 0.72660503 -20.746387 0 11800 -20.746388 -20.746388 -0.20309513 -0.11779374 -0.39606187 -0.095429797 -20.746388 0 11900 -20.746388 -20.746388 -0.034563932 -0.10322739 0.045391213 -0.045855616 -20.746388 0 12000 -20.746388 -20.746388 -0.00079233198 -0.0010212057 -0.0038196165 0.0024638263 -20.746388 0 12100 -20.746388 -20.746388 0.0014527569 0.0013214476 0.001536744 0.001500079 -20.746388 0 12133 -20.746388 -20.746388 -0.00092336866 -0.0029517355 -0.0015364464 0.0017180759 -20.746388 0 Loop time of 1.25943 on 1 procs for 521 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.746378634 -20.7463876772 -20.7463876772 Force two-norm initial, final = 0.020768 4.78305e-06 Force max component initial, final = 0.0167449 3.75414e-06 Final line search alpha, max atom move = 1 3.75414e-06 Iterations, force evaluations = 521 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0767 | 1.0767 | 1.0767 | 0.0 | 85.49 Neigh | 0.0045633 | 0.0045633 | 0.0045633 | 0.0 | 0.36 Comm | 0.037002 | 0.037002 | 0.037002 | 0.0 | 2.94 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.05 Other | | 0.1404 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54333 ave 54333 max 54333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54333 Ave neighs/atom = 468.388 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 : 12133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12133 -20.745266 -20.745266 4.4052062 -5.4876959 7.0897146 11.6136 -20.745266 0 12200 -20.745274 -20.745274 0.65077741 -0.093562032 1.3898167 0.6560775 -20.745274 0 12300 -20.745274 -20.745274 0.12434037 0.43470627 0.15043113 -0.2121163 -20.745274 0 12400 -20.745274 -20.745274 0.0062486581 0.087468384 -0.069139791 0.00041738088 -20.745274 0 12500 -20.745274 -20.745274 0.0034776534 0.009116576 0.0043452087 -0.0030288245 -20.745274 0 12600 -20.745274 -20.745274 -0.012827955 -0.012285839 -0.012572477 -0.01362555 -20.745274 0 12700 -20.745274 -20.745274 0.0075012521 -0.0012469514 0.0079260031 0.015824705 -20.745274 0 12732 -20.745274 -20.745274 0.00067871474 -0.0070877255 0.0012142429 0.0079096268 -20.745274 0 Loop time of 1.13835 on 1 procs for 599 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7452655124 -20.7452740598 -20.7452740598 Force two-norm initial, final = 0.019159 1.44854e-05 Force max component initial, final = 0.0147702 1.00594e-05 Final line search alpha, max atom move = 1 1.00594e-05 Iterations, force evaluations = 599 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95687 | 0.95687 | 0.95687 | 0.0 | 84.06 Neigh | 0.0072238 | 0.0072238 | 0.0072238 | 0.0 | 0.63 Comm | 0.035145 | 0.035145 | 0.035145 | 0.0 | 3.09 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.06 Other | | 0.1383 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54333 ave 54333 max 54333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54333 Ave neighs/atom = 468.388 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 : 12732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12732 -20.744132 -20.744132 4.4887418 -5.3129831 6.9454006 11.833808 -20.744132 0 12800 -20.744141 -20.744141 0.25766153 -0.43864492 0.52914774 0.68248178 -20.744141 0 12900 -20.744141 -20.744141 0.17884041 0.33902271 0.14130484 0.056193661 -20.744141 0 13000 -20.744141 -20.744141 0.016432063 0.056967731 -0.044030796 0.036359255 -20.744141 0 13100 -20.744141 -20.744141 0.0049226237 0.020255106 -0.010372703 0.004885468 -20.744141 0 13200 -20.744141 -20.744141 0.0062518497 -0.00089454043 0.0041525805 0.015497509 -20.744141 0 13300 -20.744141 -20.744141 -0.002162174 -0.0018228688 -0.0023859265 -0.0022777267 -20.744141 0 13400 -20.744141 -20.744141 1.7551054e-05 0.00012530778 -0.00018113573 0.00010848111 -20.744141 0 13438 -20.744141 -20.744141 -1.9529369e-07 9.2399557e-07 4.6271212e-08 -1.5561479e-06 -20.744141 0 Loop time of 2.18191 on 1 procs for 706 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7441324517 -20.7441412708 -20.7441412708 Force two-norm initial, final = 0.0192292 4.05563e-08 Force max component initial, final = 0.0150507 7.88254e-09 Final line search alpha, max atom move = 0.5 3.94127e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8477 | 1.8477 | 1.8477 | 0.0 | 84.68 Neigh | 0.02268 | 0.02268 | 0.02268 | 0.0 | 1.04 Comm | 0.14604 | 0.14604 | 0.14604 | 0.0 | 6.69 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.04 Other | | 0.1645 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54333 ave 54333 max 54333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54333 Ave neighs/atom = 468.388 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 : 13438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13438 -20.742986 -20.742986 4.5463078 -5.1270592 6.7879791 11.978004 -20.742986 0 13500 -20.742995 -20.742995 0.86719468 1.5232221 -0.45784388 1.5362058 -20.742995 0 13600 -20.742995 -20.742995 -0.23931998 -0.08206455 -0.48191172 -0.15398368 -20.742995 0 13700 -20.742995 -20.742995 -0.041479347 -0.044629802 -0.066382803 -0.013425436 -20.742995 0 13800 -20.742995 -20.742995 -0.020475479 -0.02041885 -0.023276868 -0.017730719 -20.742995 0 13829 -20.742995 -20.742995 -2.1055147e-05 -2.7290088e-05 9.0020121e-06 -4.4877366e-05 -20.742995 0 Loop time of 0.884827 on 1 procs for 391 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7429863143 -20.7429953144 -20.7429953144 Force two-norm initial, final = 0.0192135 9.41237e-07 Force max component initial, final = 0.0152347 1.87056e-07 Final line search alpha, max atom move = 0.5 9.35279e-08 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75175 | 0.75175 | 0.75175 | 0.0 | 84.96 Neigh | 0.021064 | 0.021064 | 0.021064 | 0.0 | 2.38 Comm | 0.021359 | 0.021359 | 0.021359 | 0.0 | 2.41 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.05 Other | | 0.09007 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54321 ave 54321 max 54321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54321 Ave neighs/atom = 468.284 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 : 13829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13829 -20.741833 -20.741833 4.9774966 -4.3188818 6.6457264 12.605645 -20.741833 0 13900 -20.741842 -20.741842 0.032760222 -0.040062851 -0.66374705 0.80209056 -20.741842 0 14000 -20.741843 -20.741843 -0.022612444 -0.031553344 -0.0024436061 -0.033840382 -20.741843 0 14100 -20.741843 -20.741843 0.010632595 0.014251344 0.006517601 0.011128839 -20.741843 0 14200 -20.741843 -20.741843 0.00048515798 0.001488547 0.0022024277 -0.0022355007 -20.741843 0 14300 -20.741843 -20.741843 5.5452393e-05 0.000142127 -2.8527432e-06 2.7082923e-05 -20.741843 0 14346 -20.741843 -20.741843 4.7207208e-05 1.2764792e-05 7.1732918e-05 5.7123915e-05 -20.741843 0 Loop time of 1.14669 on 1 procs for 517 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.74183317 -20.741842533 -20.741842533 Force two-norm initial, final = 0.0194723 1.17965e-07 Force max component initial, final = 0.0160335 9.12412e-08 Final line search alpha, max atom move = 1 9.12412e-08 Iterations, force evaluations = 517 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94851 | 0.94851 | 0.94851 | 0.0 | 82.72 Neigh | 0.004559 | 0.004559 | 0.004559 | 0.0 | 0.40 Comm | 0.04032 | 0.04032 | 0.04032 | 0.0 | 3.52 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.05 Other | | 0.1526 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54313 ave 54313 max 54313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54313 Ave neighs/atom = 468.216 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 : 14346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14346 -20.74068 -20.74068 4.5936986 -4.7728721 6.450184 12.103784 -20.74068 0 14400 -20.740688 -20.740688 0.6155913 2.0377164 -0.38149837 0.19055584 -20.740688 0 14500 -20.740689 -20.740689 -0.051890511 -0.2377215 -0.24044775 0.32249771 -20.740689 0 14600 -20.740689 -20.740689 0.040607182 0.039217651 0.035153165 0.047450729 -20.740689 0 14700 -20.740689 -20.740689 -0.0005455346 -0.00013703121 -0.00060567058 -0.00089390201 -20.740689 0 14800 -20.740689 -20.740689 0.000639556 -0.0051075455 0.0035768976 0.0034493159 -20.740689 0 14900 -20.740689 -20.740689 -0.00048329705 0.0059098826 -0.0057187132 -0.0016410606 -20.740689 0 15000 -20.740689 -20.740689 -6.317233e-05 -0.0015704001 0.0012014491 0.00017943406 -20.740689 0 15052 -20.740689 -20.740689 -1.1428998e-06 -4.2421985e-06 -7.9860207e-07 1.6121012e-06 -20.740689 0 Loop time of 1.00855 on 1 procs for 706 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 = -20.7406796103 -20.7406887325 -20.7406887325 Force two-norm initial, final = 0.0190142 2.50485e-07 Force max component initial, final = 0.0153958 6.2085e-08 Final line search alpha, max atom move = 0.5 3.10425e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86527 | 0.86527 | 0.86527 | 0.0 | 85.79 Neigh | 0.0036609 | 0.0036609 | 0.0036609 | 0.0 | 0.36 Comm | 0.035667 | 0.035667 | 0.035667 | 0.0 | 3.54 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.07 Other | | 0.1031 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54351 ave 54351 max 54351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54351 Ave neighs/atom = 468.543 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 : 15052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15052 -20.739529 -20.739529 4.8523923 -4.3334723 6.6399565 12.250693 -20.739529 0 15100 -20.739538 -20.739538 -0.16721268 -0.27734475 0.44318137 -0.66747464 -20.739538 0 15200 -20.739538 -20.739538 0.027672883 0.19348684 -0.054539174 -0.055929019 -20.739538 0 15300 -20.739538 -20.739538 0.039993451 0.064630845 0.013001596 0.042347913 -20.739538 0 15400 -20.739538 -20.739538 -0.003724457 -0.017072495 -0.0077756956 0.01367482 -20.739538 0 15500 -20.739538 -20.739538 0.0078892432 0.0097830725 0.0061886606 0.0076959966 -20.739538 0 15600 -20.739538 -20.739538 -0.00086652493 0.00075099046 -0.0023744796 -0.00097608563 -20.739538 0 15700 -20.739538 -20.739538 -0.00019619229 0.00010412651 -0.0012227021 0.00052999871 -20.739538 0 15758 -20.739538 -20.739538 -2.5578102e-06 4.8875368e-06 -1.5608229e-06 -1.1000144e-05 -20.739538 0 Loop time of 1.02078 on 1 procs for 706 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 = -20.7395288894 -20.7395380851 -20.7395380851 Force two-norm initial, final = 0.0191036 2.36338e-07 Force max component initial, final = 0.0155832 4.42757e-08 Final line search alpha, max atom move = 0.5 2.21379e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87564 | 0.87564 | 0.87564 | 0.0 | 85.78 Neigh | 0.0036728 | 0.0036728 | 0.0036728 | 0.0 | 0.36 Comm | 0.035742 | 0.035742 | 0.035742 | 0.0 | 3.50 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.07 Other | | 0.1048 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54351 ave 54351 max 54351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54351 Ave neighs/atom = 468.543 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 : 15758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15758 -20.738386 -20.738386 4.5644718 -4.4213196 6.0850875 12.029648 -20.738386 0 15800 -20.738395 -20.738395 -0.35300448 -0.40614605 -0.09309175 -0.55977565 -20.738395 0 15900 -20.738395 -20.738395 -0.025974014 -0.22509922 0.19666885 -0.049491678 -20.738395 0 16000 -20.738395 -20.738395 0.026312437 0.016830775 0.060179221 0.0019273162 -20.738395 0 16100 -20.738395 -20.738395 -0.0014168343 -0.0045688457 0.0089855028 -0.0086671598 -20.738395 0 16200 -20.738395 -20.738395 0.0069783358 0.0027264715 0.011298935 0.0069096006 -20.738395 0 16300 -20.738395 -20.738395 -1.5973266e-05 -4.4863652e-05 -4.5451189e-06 1.4889726e-06 -20.738395 0 16400 -20.738395 -20.738395 -4.6572523e-06 8.5269747e-06 -1.5571353e-05 -6.9273789e-06 -20.738395 0 16500 -20.738395 -20.738395 -5.5223286e-07 -7.2094632e-07 1.3489606e-06 -2.2847128e-06 -20.738395 0 16600 -20.738395 -20.738395 3.7059182e-07 1.6943069e-06 1.0476546e-06 -1.6301861e-06 -20.738395 0 16697 -20.738395 -20.738395 3.4581059e-07 5.2753881e-07 4.5592737e-07 5.3965603e-08 -20.738395 0 Loop time of 1.35122 on 1 procs for 939 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 = -20.7383860749 -20.7383950296 -20.7383950296 Force two-norm initial, final = 0.0185937 9.15409e-10 Force max component initial, final = 0.0153026 6.71109e-10 Final line search alpha, max atom move = 1 6.71109e-10 Iterations, force evaluations = 939 1875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1589 | 1.1589 | 1.1589 | 0.0 | 85.77 Neigh | 0.0045109 | 0.0045109 | 0.0045109 | 0.0 | 0.33 Comm | 0.048115 | 0.048115 | 0.048115 | 0.0 | 3.56 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.07 Other | | 0.1385 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54367 ave 54367 max 54367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54367 Ave neighs/atom = 468.681 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 : 16697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16697 -20.737255 -20.737255 4.7885036 -4.1479792 6.4275532 12.085937 -20.737255 0 16700 -20.737256 -20.737256 3.6487414 1.8323581 1.385384 7.7284821 -20.737256 0 16800 -20.737263 -20.737263 0.4395782 0.4696224 0.32761909 0.52149309 -20.737263 0 16900 -20.737264 -20.737264 0.042959942 0.043254603 -0.05329088 0.1389161 -20.737264 0 17000 -20.737264 -20.737264 -0.0088967411 -0.034106328 -0.016224005 0.02364011 -20.737264 0 17100 -20.737264 -20.737264 0.0034740899 0.0054427928 0.0033069276 0.0016725493 -20.737264 0 17200 -20.737264 -20.737264 -0.0016925369 -0.0035313798 0.0032604274 -0.0048066584 -20.737264 0 17300 -20.737264 -20.737264 -0.0012954591 -0.0027500213 -0.00053756521 -0.00059879068 -20.737264 0 17400 -20.737264 -20.737264 -1.1649282e-05 -2.6405676e-05 -2.3333426e-05 1.4791256e-05 -20.737264 0 17424 -20.737264 -20.737264 1.8651026e-07 6.8866934e-07 -6.1135867e-08 -6.8002712e-08 -20.737264 0 Loop time of 1.04524 on 1 procs for 727 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 = -20.7372546295 -20.7372635323 -20.7372635323 Force two-norm initial, final = 0.0187307 4.13937e-08 Force max component initial, final = 0.0153748 8.9173e-09 Final line search alpha, max atom move = 0.5 4.45865e-09 Iterations, force evaluations = 727 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89609 | 0.89609 | 0.89609 | 0.0 | 85.73 Neigh | 0.0056548 | 0.0056548 | 0.0056548 | 0.0 | 0.54 Comm | 0.036631 | 0.036631 | 0.036631 | 0.0 | 3.50 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.07 Other | | 0.1059 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54359 ave 54359 max 54359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54359 Ave neighs/atom = 468.612 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 : 17424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17424 -20.73614 -20.73614 4.8621706 -3.778943 6.0530605 12.312394 -20.73614 0 17500 -20.736149 -20.736149 -0.37539509 0.22417147 -1.2864696 -0.063887108 -20.736149 0 17600 -20.736149 -20.736149 0.016120518 0.0013778881 0.037921444 0.0090622216 -20.736149 0 17700 -20.736149 -20.736149 0.0017377249 0.0052359347 -0.0074967151 0.0074739552 -20.736149 0 17800 -20.736149 -20.736149 -0.00098406561 -0.0032963407 0.0010612278 -0.00071708392 -20.736149 0 17803 -20.736149 -20.736149 -4.8570373e-05 3.4076896e-05 -0.00012192108 -5.7866933e-05 -20.736149 0 Loop time of 0.545159 on 1 procs for 379 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7361401783 -20.7361490013 -20.7361490013 Force two-norm initial, final = 0.0186296 6.31686e-07 Force max component initial, final = 0.0156634 1.55108e-07 Final line search alpha, max atom move = 0.5 7.7554e-08 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46728 | 0.46728 | 0.46728 | 0.0 | 85.71 Neigh | 0.0035639 | 0.0035639 | 0.0035639 | 0.0 | 0.65 Comm | 0.019164 | 0.019164 | 0.019164 | 0.0 | 3.52 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.08 Other | | 0.05461 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54359 ave 54359 max 54359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54359 Ave neighs/atom = 468.612 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 : 17803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17803 -20.735045 -20.735045 4.5270588 -3.8722475 5.6849393 11.768485 -20.735045 0 17900 -20.735053 -20.735053 -0.70606315 -0.65981606 -0.58627386 -0.87209954 -20.735053 0 18000 -20.735054 -20.735054 -0.077714406 -0.12994711 -0.075233714 -0.02796239 -20.735054 0 18100 -20.735054 -20.735054 -0.0099874678 -0.03366642 -0.013124893 0.016828909 -20.735054 0 18200 -20.735054 -20.735054 0.041295478 0.066713596 0.012633588 0.044539248 -20.735054 0 18292 -20.735054 -20.735054 -0.003669773 -0.0047878741 -0.0026761506 -0.0035452945 -20.735054 0 Loop time of 0.686402 on 1 procs for 489 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 = -20.7350450272 -20.7350535224 -20.7350535224 Force two-norm initial, final = 0.0178666 8.58003e-06 Force max component initial, final = 0.0149721 6.09157e-06 Final line search alpha, max atom move = 1 6.09157e-06 Iterations, force evaluations = 489 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59012 | 0.59012 | 0.59012 | 0.0 | 85.97 Neigh | 0.001853 | 0.001853 | 0.001853 | 0.0 | 0.27 Comm | 0.024484 | 0.024484 | 0.024484 | 0.0 | 3.57 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.07 Other | | 0.06935 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54383 ave 54383 max 54383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54383 Ave neighs/atom = 468.819 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 : 18292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18292 -20.733973 -20.733973 4.8338645 -3.4561761 5.3246717 12.633098 -20.733973 0 18300 -20.733979 -20.733979 0.56910565 0.67906029 -0.059409009 1.0876657 -20.733979 0 18400 -20.733981 -20.733981 0.013091492 0.022475705 -0.018498592 0.035297365 -20.733981 0 18500 -20.733981 -20.733981 0.00062889541 0.001051129 0.0016366379 -0.00080108072 -20.733981 0 18600 -20.733981 -20.733981 0.0015589424 0.0017371868 0.0011658447 0.0017737956 -20.733981 0 18684 -20.733981 -20.733981 2.800135e-06 2.3818468e-05 2.3773058e-06 -1.7795368e-05 -20.733981 0 Loop time of 0.545516 on 1 procs for 392 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 = -20.7339728299 -20.7339812785 -20.7339812785 Force two-norm initial, final = 0.0184818 7.18728e-08 Force max component initial, final = 0.0160727 3.03051e-08 Final line search alpha, max atom move = 0.5 1.51526e-08 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46835 | 0.46835 | 0.46835 | 0.0 | 85.85 Neigh | 0.0036089 | 0.0036089 | 0.0036089 | 0.0 | 0.66 Comm | 0.019084 | 0.019084 | 0.019084 | 0.0 | 3.50 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.07 Other | | 0.05403 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54383 ave 54383 max 54383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54383 Ave neighs/atom = 468.819 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 : 18684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18684 -20.732928 -20.732928 4.2104317 -3.5653909 5.0930216 11.103664 -20.732928 0 18700 -20.732934 -20.732934 0.15055288 1.6392679 -2.6578669 1.4702577 -20.732934 0 18800 -20.732935 -20.732935 0.022296343 0.015119549 0.013201142 0.038568338 -20.732935 0 18900 -20.732935 -20.732935 -0.047590544 -0.098985011 -0.041647929 -0.0021386904 -20.732935 0 19000 -20.732935 -20.732935 0.00029628264 -0.0011736886 0.0012947315 0.00076780501 -20.732935 0 19039 -20.732935 -20.732935 -1.7067565e-07 6.7193017e-06 -5.5118454e-06 -1.7194833e-06 -20.732935 0 Loop time of 0.490817 on 1 procs for 355 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 = -20.7329275693 -20.732935133 -20.732935133 Force two-norm initial, final = 0.0167055 2.15281e-07 Force max component initial, final = 0.0141274 5.5576e-08 Final line search alpha, max atom move = 0.5 2.7788e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42049 | 0.42049 | 0.42049 | 0.0 | 85.67 Neigh | 0.004514 | 0.004514 | 0.004514 | 0.0 | 0.92 Comm | 0.017138 | 0.017138 | 0.017138 | 0.0 | 3.49 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.08 Other | | 0.04818 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54371 ave 54371 max 54371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54371 Ave neighs/atom = 468.716 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 : 19039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19039 -20.731909 -20.731909 4.10356 -3.4010671 4.8887771 10.82297 -20.731909 0 19100 -20.731916 -20.731916 -0.080413257 -0.46402423 0.3712123 -0.14842783 -20.731916 0 19200 -20.731917 -20.731917 0.0070219472 -0.049348618 0.049296054 0.021118405 -20.731917 0 19300 -20.731917 -20.731917 0.0031335529 -0.02118365 0.030888966 -0.00030465658 -20.731917 0 19400 -20.731917 -20.731917 -0.0073657498 -0.015117532 -0.0081841128 0.0012043952 -20.731917 0 19500 -20.731917 -20.731917 0.00033092546 -0.000967114 -0.001550203 0.0035100933 -20.731917 0 19564 -20.731917 -20.731917 -0.0027746107 -0.0014007528 -0.0024997856 -0.0044232937 -20.731917 0 Loop time of 0.911353 on 1 procs for 525 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7319094276 -20.7319166026 -20.7319166026 Force two-norm initial, final = 0.0162205 6.88897e-06 Force max component initial, final = 0.0137707 5.62797e-06 Final line search alpha, max atom move = 1 5.62797e-06 Iterations, force evaluations = 525 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79991 | 0.79991 | 0.79991 | 0.0 | 87.77 Neigh | 0.0036459 | 0.0036459 | 0.0036459 | 0.0 | 0.40 Comm | 0.026977 | 0.026977 | 0.026977 | 0.0 | 2.96 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.06 Other | | 0.08019 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54371 ave 54371 max 54371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54371 Ave neighs/atom = 468.716 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 : 19564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19564 -20.730921 -20.730921 3.9835596 -3.2400342 4.6802472 10.510466 -20.730921 0 19600 -20.730928 -20.730928 -0.34803116 -1.0660835 -0.63960616 0.66159622 -20.730928 0 19700 -20.730928 -20.730928 0.015582078 0.044833993 -0.083821828 0.085734068 -20.730928 0 19800 -20.730928 -20.730928 0.0047219543 0.019352088 0.0023595904 -0.0075458156 -20.730928 0 19900 -20.730928 -20.730928 8.3369822e-05 -0.00032428349 6.9772086e-05 0.00050462087 -20.730928 0 19917 -20.730928 -20.730928 2.4091674e-05 3.5649407e-06 4.3508547e-05 2.5201535e-05 -20.730928 0 Loop time of 0.509789 on 1 procs for 353 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 = -20.7309213926 -20.7309282473 -20.7309282473 Force two-norm initial, final = 0.0156986 1.73451e-07 Force max component initial, final = 0.0133735 5.53615e-08 Final line search alpha, max atom move = 0.5 2.76807e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43287 | 0.43287 | 0.43287 | 0.0 | 84.91 Neigh | 0.0055382 | 0.0055382 | 0.0055382 | 0.0 | 1.09 Comm | 0.019028 | 0.019028 | 0.019028 | 0.0 | 3.73 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.07 Other | | 0.0519 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54387 ave 54387 max 54387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54387 Ave neighs/atom = 468.853 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 : 19917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19917 -20.729966 -20.729966 3.8583453 -3.0772741 4.4723938 10.179916 -20.729966 0 20000 -20.729973 -20.729973 -0.18083957 -0.38880885 -0.54810962 0.39439975 -20.729973 0 20100 -20.729973 -20.729973 -0.034358591 -0.13814037 0.1085445 -0.073479898 -20.729973 0 20200 -20.729973 -20.729973 0.06272922 0.10175668 0.01442315 0.072007824 -20.729973 0 20300 -20.729973 -20.729973 -0.0049859576 -0.0042057566 -0.0068266824 -0.0039254339 -20.729973 0 20400 -20.729973 -20.729973 -0.00051132534 -0.00039333797 -0.00060633293 -0.00053430514 -20.729973 0 20500 -20.729973 -20.729973 -3.5633196e-08 7.1521779e-07 8.087117e-08 -9.0298855e-07 -20.729973 0 20538 -20.729973 -20.729973 1.4569211e-09 -4.6438e-09 1.2482446e-08 -3.4678831e-09 -20.729973 0 Loop time of 1.01908 on 1 procs for 621 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.729966469 -20.7299728044 -20.7299728044 Force two-norm initial, final = 0.0151551 2.50463e-11 Force max component initial, final = 0.0129534 1.58836e-11 Final line search alpha, max atom move = 0.5 7.94178e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8735 | 0.8735 | 0.8735 | 0.0 | 85.71 Neigh | 0.0053558 | 0.0053558 | 0.0053558 | 0.0 | 0.53 Comm | 0.033183 | 0.033183 | 0.033183 | 0.0 | 3.26 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.07 Other | | 0.1062 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54386 ave 54386 max 54386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54386 Ave neighs/atom = 468.845 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 : 20538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20538 -20.729046 -20.729046 3.7229885 -2.9185831 4.2637346 9.8238139 -20.729046 0 20600 -20.729052 -20.729052 -0.041241308 0.036258992 -0.091446451 -0.068536466 -20.729052 0 20700 -20.729052 -20.729052 -0.00038028722 -0.0016757021 0.0044211305 -0.00388629 -20.729052 0 20800 -20.729052 -20.729052 -6.0215089e-05 -0.00035188561 0.00020034067 -2.9100326e-05 -20.729052 0 20893 -20.729052 -20.729052 -8.8899712e-09 -4.3658545e-08 4.8129905e-08 -3.1141274e-08 -20.729052 0 Loop time of 0.586461 on 1 procs for 355 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7290458261 -20.7290517216 -20.7290517216 Force two-norm initial, final = 0.0145834 5.64209e-09 Force max component initial, final = 0.0125006 1.05289e-09 Final line search alpha, max atom move = 0.5 5.26445e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50817 | 0.50817 | 0.50817 | 0.0 | 86.65 Neigh | 0.0036981 | 0.0036981 | 0.0036981 | 0.0 | 0.63 Comm | 0.019405 | 0.019405 | 0.019405 | 0.0 | 3.31 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.06 Other | | 0.05473 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54385 ave 54385 max 54385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54385 Ave neighs/atom = 468.836 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 : 20893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20893 -20.728161 -20.728161 3.5797842 -2.7616941 4.0542397 9.446807 -20.728161 0 20900 -20.728165 -20.728165 -0.73396154 -1.1359689 -0.64129129 -0.42462446 -20.728165 0 21000 -20.728167 -20.728167 0.023047505 0.006086376 -0.020223883 0.083280021 -20.728167 0 21100 -20.728167 -20.728167 -0.013517787 -0.010371854 -0.037626446 0.0074449393 -20.728167 0 21200 -20.728167 -20.728167 -0.0047627819 -0.00053806649 -0.0045769571 -0.009173322 -20.728167 0 21300 -20.728167 -20.728167 0.00047962969 0.00025737936 -0.00029635561 0.0014778653 -20.728167 0 21400 -20.728167 -20.728167 0.00025169308 0.00012127632 -0.00019913059 0.00083293351 -20.728167 0 21428 -20.728167 -20.728167 0.00028087048 0.0001976506 0.00041640612 0.00022855472 -20.728167 0 Loop time of 0.760351 on 1 procs for 535 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 = -20.7281613912 -20.72816684 -20.72816684 Force two-norm initial, final = 0.0139877 6.57267e-07 Force max component initial, final = 0.0120213 5.29897e-07 Final line search alpha, max atom move = 1 5.29897e-07 Iterations, force evaluations = 535 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65107 | 0.65107 | 0.65107 | 0.0 | 85.63 Neigh | 0.0054538 | 0.0054538 | 0.0054538 | 0.0 | 0.72 Comm | 0.026927 | 0.026927 | 0.026927 | 0.0 | 3.54 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.07 Other | | 0.07622 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54401 ave 54401 max 54401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54401 Ave neighs/atom = 468.974 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21428 -20.727315 -20.727315 3.4297077 -2.6063594 3.8445157 9.0509668 -20.727315 0 21500 -20.72732 -20.72732 -0.12582144 -0.11179647 -0.11939738 -0.14627047 -20.72732 0 21600 -20.72732 -20.72732 0.011855508 -0.033700434 0.058394731 0.010872227 -20.72732 0 21700 -20.72732 -20.72732 -0.0050863301 0.0012287497 -0.013056335 -0.0034314053 -20.72732 0 21800 -20.72732 -20.72732 0.0021366903 0.0013656097 9.2577009e-05 0.0049518842 -20.72732 0 21900 -20.72732 -20.72732 4.2763082e-05 -0.00018557103 0.00066766771 -0.00035380744 -20.72732 0 22000 -20.72732 -20.72732 -9.5184932e-06 -2.0597654e-05 -2.9746367e-06 -4.9831893e-06 -20.72732 0 22100 -20.72732 -20.72732 7.8875744e-06 9.5682942e-06 3.6967787e-06 1.039765e-05 -20.72732 0 22183 -20.72732 -20.72732 4.3903005e-07 -5.1395168e-07 1.6353187e-06 1.9572312e-07 -20.72732 0 Loop time of 1.27161 on 1 procs for 755 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7273148221 -20.7273198223 -20.7273198223 Force two-norm initial, final = 0.0133705 2.22175e-09 Force max component initial, final = 0.0115179 2.08108e-09 Final line search alpha, max atom move = 1 2.08108e-09 Iterations, force evaluations = 755 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0687 | 1.0687 | 1.0687 | 0.0 | 84.05 Neigh | 0.0038521 | 0.0038521 | 0.0038521 | 0.0 | 0.30 Comm | 0.040225 | 0.040225 | 0.040225 | 0.0 | 3.16 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.06 Other | | 0.1578 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54409 ave 54409 max 54409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54409 Ave neighs/atom = 469.043 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 : 22183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22183 -20.726508 -20.726508 3.6675438 -2.3600383 4.185649 9.1770208 -20.726508 0 22200 -20.726512 -20.726512 0.11647122 0.58525362 -0.33226795 0.096427979 -20.726512 0 22300 -20.726513 -20.726513 -0.00089318707 0.015314762 0.0051427013 -0.023137025 -20.726513 0 22400 -20.726513 -20.726513 -0.0015325995 -0.012361946 0.015251894 -0.0074877465 -20.726513 0 22500 -20.726513 -20.726513 0.0032689761 2.4172597e-05 0.002547668 0.0072350877 -20.726513 0 22600 -20.726513 -20.726513 3.1989181e-05 6.0357714e-05 2.040388e-05 1.5205948e-05 -20.726513 0 22700 -20.726513 -20.726513 -2.7053788e-05 -1.0081176e-05 -1.2383315e-05 -5.8696873e-05 -20.726513 0 22740 -20.726513 -20.726513 9.4616111e-07 2.466591e-07 7.4432525e-07 1.847499e-06 -20.726513 0 Loop time of 0.993606 on 1 procs for 557 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7265081224 -20.7265129021 -20.7265129021 Force two-norm initial, final = 0.0135688 2.95712e-09 Force max component initial, final = 0.0116786 2.35111e-09 Final line search alpha, max atom move = 1 2.35111e-09 Iterations, force evaluations = 557 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83708 | 0.83708 | 0.83708 | 0.0 | 84.25 Neigh | 0.020942 | 0.020942 | 0.020942 | 0.0 | 2.11 Comm | 0.029579 | 0.029579 | 0.029579 | 0.0 | 2.98 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.06 Other | | 0.1053 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54409 ave 54409 max 54409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54409 Ave neighs/atom = 469.043 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 : 22740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22740 -20.725743 -20.725743 3.1080519 -2.2999372 3.4197479 8.2043448 -20.725743 0 22800 -20.725747 -20.725747 -0.0069511755 -0.048793217 0.085798565 -0.057858874 -20.725747 0 22900 -20.725747 -20.725747 -0.02679091 -0.060615213 0.023790847 -0.043548363 -20.725747 0 23000 -20.725747 -20.725747 3.5250719e-05 -0.0012381943 0.0014663718 -0.00012242538 -20.725747 0 23100 -20.725747 -20.725747 0.00027795009 0.00026567909 0.00027356338 0.00029460781 -20.725747 0 23110 -20.725747 -20.725747 -2.8239178e-06 -5.8821283e-06 -3.7073055e-08 -2.5525521e-06 -20.725747 0 Loop time of 0.526382 on 1 procs for 370 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7257427136 -20.7257468259 -20.7257468259 Force two-norm initial, final = 0.0120708 6.69511e-08 Force max component initial, final = 0.0104411 1.60518e-08 Final line search alpha, max atom move = 0.5 8.02588e-09 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45197 | 0.45197 | 0.45197 | 0.0 | 85.86 Neigh | 0.0043643 | 0.0043643 | 0.0043643 | 0.0 | 0.83 Comm | 0.018135 | 0.018135 | 0.018135 | 0.0 | 3.45 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.07 Other | | 0.05147 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54409 ave 54409 max 54409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54409 Ave neighs/atom = 469.043 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 : 23110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23110 -20.725019 -20.725019 2.9400845 -2.1497113 3.2088233 7.7611416 -20.725019 0 23200 -20.725023 -20.725023 0.093112765 0.11455422 0.064327467 0.1004566 -20.725023 0 23300 -20.725023 -20.725023 -0.00034230216 4.344116e-05 -0.0001717365 -0.00089861114 -20.725023 0 23361 -20.725023 -20.725023 0.0003493941 -0.0049571796 0.0043161913 0.0016891706 -20.725023 0 Loop time of 0.769562 on 1 procs for 251 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7250189737 -20.7250226564 -20.7250226564 Force two-norm initial, final = 0.0113992 8.67335e-06 Force max component initial, final = 0.00987731 6.30902e-06 Final line search alpha, max atom move = 1 6.30902e-06 Iterations, force evaluations = 251 501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67677 | 0.67677 | 0.67677 | 0.0 | 87.94 Neigh | 0.015788 | 0.015788 | 0.015788 | 0.0 | 2.05 Comm | 0.013383 | 0.013383 | 0.013383 | 0.0 | 1.74 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.04 Other | | 0.0633 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54409 ave 54409 max 54409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54409 Ave neighs/atom = 469.043 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 : 23361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23361 -20.724339 -20.724339 2.8984283 -1.8059054 3.0535636 7.4476266 -20.724339 0 23400 -20.724342 -20.724342 0.50364274 0.44070352 0.83596064 0.23426405 -20.724342 0 23500 -20.724342 -20.724342 -0.01591314 -0.017694817 0.015895197 -0.045939799 -20.724342 0 23600 -20.724342 -20.724342 -0.0057636494 -0.0054499265 -0.004927303 -0.0069137187 -20.724342 0 23700 -20.724342 -20.724342 -0.006514783 -0.0059557745 -0.010883846 -0.0027047285 -20.724342 0 23734 -20.724342 -20.724342 -0.00014908607 0.0001221333 -0.00043851358 -0.00013087795 -20.724342 0 Loop time of 0.69542 on 1 procs for 373 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7243389675 -20.7243422826 -20.7243422826 Force two-norm initial, final = 0.010842 1.58258e-06 Force max component initial, final = 0.00947854 5.58104e-07 Final line search alpha, max atom move = 1 5.58104e-07 Iterations, force evaluations = 373 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59542 | 0.59542 | 0.59542 | 0.0 | 85.62 Neigh | 0.0047302 | 0.0047302 | 0.0047302 | 0.0 | 0.68 Comm | 0.02063 | 0.02063 | 0.02063 | 0.0 | 2.97 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.06 Other | | 0.07409 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54409 ave 54409 max 54409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54409 Ave neighs/atom = 469.043 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 : 23734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23734 -20.723704 -20.723704 2.586749 -1.8605277 2.7856934 6.8350814 -20.723704 0 23800 -20.723707 -20.723707 -0.010119826 -0.027025734 -0.0033356248 1.8824845e-06 -20.723707 0 23900 -20.723707 -20.723707 0.0019342493 -0.0021834438 0.00066616745 0.0073200243 -20.723707 0 24000 -20.723707 -20.723707 -3.5975029e-06 -4.3700108e-05 4.3588962e-06 2.8548703e-05 -20.723707 0 24100 -20.723707 -20.723707 1.412008e-09 -1.5203611e-08 -3.2977942e-08 5.2417576e-08 -20.723707 0 24106 -20.723707 -20.723707 2.6346489e-09 6.5211927e-09 2.253324e-08 -2.1150487e-08 -20.723707 0 Loop time of 0.875763 on 1 procs for 372 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7237043333 -20.7237071991 -20.7237071991 Force two-norm initial, final = 0.0100121 2.1005e-09 Force max component initial, final = 0.00869917 4.47389e-10 Final line search alpha, max atom move = 0.5 2.23694e-10 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77197 | 0.77197 | 0.77197 | 0.0 | 88.15 Neigh | 0.0025079 | 0.0025079 | 0.0025079 | 0.0 | 0.29 Comm | 0.020937 | 0.020937 | 0.020937 | 0.0 | 2.39 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.05 Other | | 0.07982 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54391 ave 54391 max 54391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54391 Ave neighs/atom = 468.888 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 : 24106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24106 -20.723114 -20.723114 2.4061106 -1.7146018 2.5754959 6.3574377 -20.723114 0 24200 -20.723117 -20.723117 -0.048250052 -0.076600558 -0.031114403 -0.037035197 -20.723117 0 24300 -20.723117 -20.723117 -7.7796359e-05 -0.00017433184 -1.1390665e-05 -4.7666572e-05 -20.723117 0 24400 -20.723117 -20.723117 -3.1300904e-05 -1.1349697e-05 -5.7335723e-05 -2.5217291e-05 -20.723117 0 24461 -20.723117 -20.723117 -2.6636612e-09 -1.8713252e-07 1.2427445e-07 5.4867085e-08 -20.723117 0 Loop time of 0.57778 on 1 procs for 355 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7231144303 -20.7231169155 -20.7231169155 Force two-norm initial, final = 0.00930146 7.63002e-10 Force max component initial, final = 0.00809143 2.38179e-10 Final line search alpha, max atom move = 0.5 1.1909e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49923 | 0.49923 | 0.49923 | 0.0 | 86.41 Neigh | 0.0018847 | 0.0018847 | 0.0018847 | 0.0 | 0.33 Comm | 0.019354 | 0.019354 | 0.019354 | 0.0 | 3.35 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.07 Other | | 0.05687 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54391 ave 54391 max 54391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54391 Ave neighs/atom = 468.888 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 : 24461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24461 -20.72257 -20.72257 2.2219285 -1.5697742 2.3650922 5.8704677 -20.72257 0 24500 -20.722572 -20.722572 -0.061595793 0.004451453 -0.11525419 -0.073984639 -20.722572 0 24600 -20.722572 -20.722572 -0.0064507959 -0.013719611 -0.011742029 0.0061092521 -20.722572 0 24700 -20.722572 -20.722572 -0.0073060647 -0.012526851 -0.0097759746 0.00038463183 -20.722572 0 24800 -20.722572 -20.722572 -0.0016899956 -0.0044949995 -0.00043720892 -0.0001377784 -20.722572 0 24900 -20.722572 -20.722572 -2.9001872e-05 -2.511646e-05 -3.3918265e-05 -2.797089e-05 -20.722572 0 24908 -20.722572 -20.722572 4.5515923e-06 5.132573e-05 -4.1221173e-05 3.5502201e-06 -20.722572 0 Loop time of 0.785091 on 1 procs for 447 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7225700657 -20.7225721918 -20.7225721918 Force two-norm initial, final = 0.00858006 8.93251e-08 Force max component initial, final = 0.00747179 6.53277e-08 Final line search alpha, max atom move = 1 6.53277e-08 Iterations, force evaluations = 447 893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66966 | 0.66966 | 0.66966 | 0.0 | 85.30 Neigh | 0.0020111 | 0.0020111 | 0.0020111 | 0.0 | 0.26 Comm | 0.029106 | 0.029106 | 0.029106 | 0.0 | 3.71 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.06 Other | | 0.08368 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54371 ave 54371 max 54371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54371 Ave neighs/atom = 468.716 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 : 24908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24908 -20.722072 -20.722072 1.9019869 -1.7956844 2.1474792 5.3541659 -20.722072 0 25000 -20.722074 -20.722074 0.025320205 0.02820744 -0.091478002 0.13923118 -20.722074 0 25100 -20.722074 -20.722074 0.0085317222 0.0093495575 -0.0051350748 0.021380684 -20.722074 0 25200 -20.722074 -20.722074 0.0024936974 0.0036650559 0.0014248947 0.0023911417 -20.722074 0 25300 -20.722074 -20.722074 3.6080038e-05 3.6235468e-05 -8.8151609e-05 0.00016015626 -20.722074 0 25400 -20.722074 -20.722074 -2.1413356e-05 -3.5438892e-06 -3.3410141e-05 -2.7286038e-05 -20.722074 0 25417 -20.722074 -20.722074 -9.1567945e-06 -7.7131476e-06 -5.54107e-06 -1.4216166e-05 -20.722074 0 Loop time of 0.956288 on 1 procs for 509 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7220724565 -20.7220742343 -20.7220742343 Force two-norm initial, final = 0.00794282 2.20006e-08 Force max component initial, final = 0.00681477 1.80942e-08 Final line search alpha, max atom move = 1 1.80942e-08 Iterations, force evaluations = 509 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82724 | 0.82724 | 0.82724 | 0.0 | 86.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028162 | 0.028162 | 0.028162 | 0.0 | 2.94 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.06 Other | | 0.1002 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54371 ave 54371 max 54371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54371 Ave neighs/atom = 468.716 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 : 25417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25417 -20.721622 -20.721622 1.8437388 -1.2867891 1.9451214 4.8728841 -20.721622 0 25500 -20.721623 -20.721623 -0.012100391 -0.0036750879 0.0089966731 -0.041622759 -20.721623 0 25600 -20.721623 -20.721623 -0.0059790128 -0.0050211309 -0.0023685016 -0.010547406 -20.721623 0 25700 -20.721623 -20.721623 -0.00521689 0.01915332 -0.013251787 -0.021552203 -20.721623 0 25783 -20.721623 -20.721623 0.0043615172 0.00044931899 0.0032107213 0.0094245113 -20.721623 0 Loop time of 0.715415 on 1 procs for 366 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7216218391 -20.7216233198 -20.7216233198 Force two-norm initial, final = 0.00711176 1.2756e-05 Force max component initial, final = 0.0062023 1.19957e-05 Final line search alpha, max atom move = 1 1.19957e-05 Iterations, force evaluations = 366 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59532 | 0.59532 | 0.59532 | 0.0 | 83.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029191 | 0.029191 | 0.029191 | 0.0 | 4.08 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.06 Other | | 0.09043 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54379 ave 54379 max 54379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54379 Ave neighs/atom = 468.784 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 : 25783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25783 -20.721219 -20.721219 1.6559709 -1.1446659 1.7388445 4.3737341 -20.721219 0 25800 -20.72122 -20.72122 -0.0076600332 -0.044244286 -0.0073042695 0.028568456 -20.72122 0 25900 -20.72122 -20.72122 0.0084180076 0.0025488968 0.00017525478 0.022529871 -20.72122 0 26000 -20.72122 -20.72122 0.0077432332 0.006201563 0.0019415143 0.015086622 -20.72122 0 26100 -20.72122 -20.72122 0.00018008092 3.2051765e-05 0.00019551951 0.0003126715 -20.72122 0 26152 -20.72122 -20.72122 -1.3179354e-05 2.0366589e-05 -2.9425808e-05 -3.0478843e-05 -20.72122 0 Loop time of 0.826591 on 1 procs for 369 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7212185459 -20.721219745 -20.721219745 Force two-norm initial, final = 0.00637814 6.70169e-08 Force max component initial, final = 0.00556705 3.87945e-08 Final line search alpha, max atom move = 1 3.87945e-08 Iterations, force evaluations = 369 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72144 | 0.72144 | 0.72144 | 0.0 | 87.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031416 | 0.031416 | 0.031416 | 0.0 | 3.80 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.05 Other | | 0.0732 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54359 ave 54359 max 54359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54359 Ave neighs/atom = 468.612 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 : 26152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26152 -20.720864 -20.720864 1.7196781 -0.4379051 1.5850136 4.0119258 -20.720864 0 26200 -20.720865 -20.720865 0.042549283 -0.028939568 0.11184717 0.044740244 -20.720865 0 26300 -20.720865 -20.720865 0.0035767126 0.0027102624 0.00845229 -0.00043241451 -20.720865 0 26400 -20.720865 -20.720865 0.00082466039 0.00029736657 0.0014356837 0.00074093089 -20.720865 0 26500 -20.720865 -20.720865 4.1235314e-05 7.8864848e-06 7.1650644e-05 4.4168815e-05 -20.720865 0 26507 -20.720865 -20.720865 1.0424186e-07 -5.1032912e-07 -1.0353806e-06 1.8584353e-06 -20.720865 0 Loop time of 0.717076 on 1 procs for 355 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7208640098 -20.7208650013 -20.7208650013 Force two-norm initial, final = 0.00571073 1.62665e-08 Force max component initial, final = 0.0051066 3.12053e-09 Final line search alpha, max atom move = 0.5 1.56026e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60268 | 0.60268 | 0.60268 | 0.0 | 84.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020661 | 0.020661 | 0.020661 | 0.0 | 2.88 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.06 Other | | 0.0932 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54359 ave 54359 max 54359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54359 Ave neighs/atom = 468.612 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 : 26507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26507 -20.720559 -20.720559 0.99476162 -1.3646413 1.1833751 3.1655511 -20.720559 0 26600 -20.720559 -20.720559 -0.068717 -0.12194487 -0.011665788 -0.072540339 -20.720559 0 26700 -20.720559 -20.720559 0.0013400754 0.019151642 -0.0067849087 -0.0083465071 -20.720559 0 26800 -20.720559 -20.720559 0.0088044868 0.0094913079 0.0042862434 0.012635909 -20.720559 0 26900 -20.720559 -20.720559 -0.0008979908 -0.00057607437 -0.00081029547 -0.0013076026 -20.720559 0 27000 -20.720559 -20.720559 7.7602227e-05 -4.9025092e-05 6.2133038e-05 0.00021969873 -20.720559 0 27100 -20.720559 -20.720559 -1.4524247e-07 7.0515419e-07 -4.5005418e-09 -1.1363811e-06 -20.720559 0 27180 -20.720559 -20.720559 -8.5654306e-08 -6.7390465e-08 -5.6308788e-08 -1.3326366e-07 -20.720559 0 Loop time of 1.16398 on 1 procs for 673 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7205585808 -20.7205592792 -20.7205592792 Force two-norm initial, final = 0.00480594 2.03783e-10 Force max component initial, final = 0.00402935 1.69627e-10 Final line search alpha, max atom move = 1 1.69627e-10 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0021 | 1.0021 | 1.0021 | 0.0 | 86.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04195 | 0.04195 | 0.04195 | 0.0 | 3.60 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.06 Other | | 0.119 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54359 ave 54359 max 54359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54359 Ave neighs/atom = 468.612 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 : 27180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27180 -20.720302 -20.720302 1.0603174 -0.73175545 1.1070973 2.8056104 -20.720302 0 27200 -20.720303 -20.720303 -0.019654836 -0.16911194 0.1041649 0.0059825353 -20.720303 0 27300 -20.720303 -20.720303 -0.0041862302 -0.0026865827 -0.0051117503 -0.0047603577 -20.720303 0 27400 -20.720303 -20.720303 9.2084283e-05 -0.00015994377 -3.8940002e-05 0.00047513662 -20.720303 0 27500 -20.720303 -20.720303 9.62826e-05 0.00050251746 0.00027432968 -0.00048799934 -20.720303 0 27535 -20.720303 -20.720303 -3.1332527e-08 4.9247658e-06 -6.2352524e-06 1.2164891e-06 -20.720303 0 Loop time of 0.54237 on 1 procs for 355 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 = -20.7203022007 -20.7203027272 -20.7203027272 Force two-norm initial, final = 0.00409626 6.72552e-08 Force max component initial, final = 0.00357122 1.50994e-08 Final line search alpha, max atom move = 0.5 7.54968e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46503 | 0.46503 | 0.46503 | 0.0 | 85.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019136 | 0.019136 | 0.019136 | 0.0 | 3.53 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.08 Other | | 0.0577 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54345 ave 54345 max 54345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54345 Ave neighs/atom = 468.491 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 : 27535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27535 -20.720095 -20.720095 0.86195348 -0.59298281 0.89888482 2.2799584 -20.720095 0 27600 -20.720095 -20.720095 0.0087360598 0.0068401143 0.0078830035 0.011485062 -20.720095 0 27700 -20.720095 -20.720095 0.0002478888 0.00078975078 -0.00017347353 0.00012738916 -20.720095 0 27800 -20.720095 -20.720095 5.8671792e-05 0.0004988865 -0.00010241286 -0.00022045827 -20.720095 0 27852 -20.720095 -20.720095 4.3182268e-06 8.9887536e-06 -1.0992473e-06 5.065174e-06 -20.720095 0 Loop time of 0.484664 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 = -20.7200945487 -20.7200949143 -20.7200949143 Force two-norm initial, final = 0.003334 1.6414e-08 Force max component initial, final = 0.00290215 1.14418e-08 Final line search alpha, max atom move = 1 1.14418e-08 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41515 | 0.41515 | 0.41515 | 0.0 | 85.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017328 | 0.017328 | 0.017328 | 0.0 | 3.58 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.07 Other | | 0.0518 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54345 ave 54345 max 54345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54345 Ave neighs/atom = 468.491 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 : 27852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27852 -20.719936 -20.719936 0.66270171 -0.45471203 0.69096506 1.7518521 -20.719936 0 27900 -20.719936 -20.719936 0.042778383 0.10043787 -0.019169915 0.04706719 -20.719936 0 28000 -20.719936 -20.719936 8.1890565e-05 -2.4015379e-05 0.00015200547 0.0001176816 -20.719936 0 28100 -20.719936 -20.719936 1.0201164e-05 -1.7238349e-06 5.3533904e-05 -2.1206578e-05 -20.719936 0 28129 -20.719936 -20.719936 -5.9797973e-06 1.9459249e-05 -2.207618e-05 -1.5322461e-05 -20.719936 0 Loop time of 0.566858 on 1 procs for 277 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7199358128 -20.7199360499 -20.7199360499 Force two-norm initial, final = 0.00257093 4.24484e-08 Force max component initial, final = 0.00222994 2.8101e-08 Final line search alpha, max atom move = 1 2.8101e-08 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48263 | 0.48263 | 0.48263 | 0.0 | 85.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027107 | 0.027107 | 0.027107 | 0.0 | 4.78 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.05 Other | | 0.05675 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54377 ave 54377 max 54377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54377 Ave neighs/atom = 468.767 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 : 28129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28129 -20.719826 -20.719826 0.46278636 -0.31684505 0.48327378 1.2219304 -20.719826 0 28200 -20.719826 -20.719826 -0.012631238 -0.0059789692 -0.017934231 -0.013980514 -20.719826 0 28300 -20.719826 -20.719826 -0.0037207126 -0.01425713 0.0088820838 -0.0057870914 -20.719826 0 28400 -20.719826 -20.719826 0.0058349179 0.006507568 0.0030720822 0.0079251036 -20.719826 0 28500 -20.719826 -20.719826 2.7448863e-05 9.3949697e-05 2.6350755e-05 -3.7953864e-05 -20.719826 0 28600 -20.719826 -20.719826 2.2526901e-06 3.0881168e-06 5.4884961e-06 -1.8185424e-06 -20.719826 0 28603 -20.719826 -20.719826 5.3732046e-05 7.2097068e-05 5.9883035e-05 2.9216035e-05 -20.719826 0 Loop time of 0.92598 on 1 procs for 474 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7198261512 -20.719826293 -20.719826293 Force two-norm initial, final = 0.00181018 1.25111e-07 Force max component initial, final = 0.00155541 9.17736e-08 Final line search alpha, max atom move = 1 9.17736e-08 Iterations, force evaluations = 474 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80637 | 0.80637 | 0.80637 | 0.0 | 87.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041498 | 0.041498 | 0.041498 | 0.0 | 4.48 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.05 Other | | 0.07749 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54369 ave 54369 max 54369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54369 Ave neighs/atom = 468.698 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 : 28603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28603 -20.719766 -20.719766 0.26252695 -0.17925486 0.27590889 0.69092683 -20.719766 0 28700 -20.719766 -20.719766 -0.004630556 0.010494879 0.015743242 -0.040129789 -20.719766 0 28800 -20.719766 -20.719766 0.000556746 0.00087309163 0.00013629614 0.00066085024 -20.719766 0 28900 -20.719766 -20.719766 4.2526439e-07 -5.7139663e-06 -4.3506581e-06 1.1340418e-05 -20.719766 0 28911 -20.719766 -20.719766 2.9878955e-06 3.3951708e-06 1.0705984e-06 4.4979172e-06 -20.719766 0 Loop time of 0.480175 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 = -20.719765674 -20.719765754 -20.719765754 Force two-norm initial, final = 0.00106183 9.09346e-09 Force max component initial, final = 0.000879492 5.72547e-09 Final line search alpha, max atom move = 1 5.72547e-09 Iterations, force evaluations = 308 615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41081 | 0.41081 | 0.41081 | 0.0 | 85.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017099 | 0.017099 | 0.017099 | 0.0 | 3.56 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.07 Other | | 0.05185 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54377 ave 54377 max 54377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54377 Ave neighs/atom = 468.767 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 : 28911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28911 -20.719754 -20.719754 0.061972436 -0.042013731 0.068593111 0.15933793 -20.719754 0 29000 -20.719754 -20.719754 0.00054332802 -0.0052882734 0.021930519 -0.015012261 -20.719754 0 29100 -20.719754 -20.719754 1.5223682e-05 0.0011995032 0.0012483595 -0.0024021917 -20.719754 0 29200 -20.719754 -20.719754 -5.6682623e-06 8.341338e-05 -2.2294414e-05 -7.8123753e-05 -20.719754 0 29252 -20.719754 -20.719754 2.8084667e-06 -1.4007568e-05 2.2548255e-05 -1.1528654e-07 -20.719754 0 Loop time of 0.710082 on 1 procs for 341 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7197544441 -20.7197544961 -20.7197544961 Force two-norm initial, final = 0.000408835 3.57082e-08 Force max component initial, final = 0.000202824 2.87021e-08 Final line search alpha, max atom move = 1 2.87021e-08 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59184 | 0.59184 | 0.59184 | 0.0 | 83.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020047 | 0.020047 | 0.020047 | 0.0 | 2.82 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.06 Other | | 0.09772 | | | 13.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 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 : 29252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29252 -20.719793 -20.719793 -0.40329258 -0.40152875 -0.27202856 -0.53632042 -20.719793 0 29300 -20.719793 -20.719793 0.0005432544 -0.0026176114 0.0045419875 -0.00029461286 -20.719793 0 29400 -20.719793 -20.719793 -0.00023126612 -0.00031424011 -0.00012424997 -0.00025530829 -20.719793 0 29500 -20.719793 -20.719793 -0.00046467881 -0.00060223033 -0.00045171625 -0.00034008985 -20.719793 0 29600 -20.719793 -20.719793 7.5089874e-06 8.6189005e-05 -3.4852492e-05 -2.8809551e-05 -20.719793 0 29607 -20.719793 -20.719793 5.8904442e-08 4.7558711e-08 2.5831292e-07 -1.291583e-07 -20.719793 0 Loop time of 0.770215 on 1 procs for 355 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7197931343 -20.7197931883 -20.7197931883 Force two-norm initial, final = 0.000984538 3.55029e-08 Force max component initial, final = 0.000682693 8.08292e-09 Final line search alpha, max atom move = 0.5 4.04146e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66812 | 0.66812 | 0.66812 | 0.0 | 86.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01933 | 0.01933 | 0.01933 | 0.0 | 2.51 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.05 Other | | 0.08231 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54370 ave 54370 max 54370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54370 Ave neighs/atom = 468.707 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 : 29607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29607 -20.719882 -20.719882 -0.34067471 0.22930863 -0.346831 -0.90450176 -20.719882 0 29700 -20.719882 -20.719882 -0.060700633 -0.024417704 -0.062899679 -0.094784517 -20.719882 0 29800 -20.719882 -20.719882 0.0018002503 0.0013823837 0.0061343879 -0.0021160209 -20.719882 0 29900 -20.719882 -20.719882 0.00012296929 4.6185397e-05 6.1804466e-05 0.00026091799 -20.719882 0 29949 -20.719882 -20.719882 1.1462586e-05 4.6824206e-06 1.6197267e-05 1.350807e-05 -20.719882 0 Loop time of 0.766085 on 1 procs for 342 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7198816648 -20.7198817624 -20.7198817624 Force two-norm initial, final = 0.00134892 2.93839e-08 Force max component initial, final = 0.00115135 2.06177e-08 Final line search alpha, max atom move = 1 2.06177e-08 Iterations, force evaluations = 342 683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68601 | 0.68601 | 0.68601 | 0.0 | 89.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018503 | 0.018503 | 0.018503 | 0.0 | 2.42 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.05 Other | | 0.0611 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54370 ave 54370 max 54370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54370 Ave neighs/atom = 468.707 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 : 29949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29949 -20.720019 -20.720019 -0.54040414 0.36649037 -0.55375472 -1.4339481 -20.720019 0 30000 -20.72002 -20.72002 0.0050712735 -0.0010940428 0.0079052152 0.008402648 -20.72002 0 30100 -20.72002 -20.72002 0.0044883866 -0.0043800086 0.0057583984 0.01208677 -20.72002 0 30182 -20.72002 -20.72002 0.00010509575 0.00037430721 -0.00026623328 0.00020721333 -20.72002 0 Loop time of 0.648706 on 1 procs for 233 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7200193739 -20.7200195449 -20.7200195449 Force two-norm initial, final = 0.00210258 6.4366e-07 Force max component initial, final = 0.00182529 4.76457e-07 Final line search alpha, max atom move = 1 4.76457e-07 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56372 | 0.56372 | 0.56372 | 0.0 | 86.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02353 | 0.02353 | 0.02353 | 0.0 | 3.63 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.04 Other | | 0.06117 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54327 ave 54327 max 54327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54327 Ave neighs/atom = 468.336 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 : 30182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30182 -20.720206 -20.720206 -0.73933185 0.504176 -0.76092862 -1.9612429 -20.720206 0 30200 -20.720206 -20.720206 -0.39486483 -0.75548141 -0.18381301 -0.24530006 -20.720206 0 30300 -20.720206 -20.720206 0.0031057746 -0.011915114 0.023297457 -0.0020650194 -20.720206 0 30400 -20.720206 -20.720206 0.0026666661 -0.0033065757 0.010723894 0.00058268056 -20.720206 0 30500 -20.720206 -20.720206 0.0021683269 4.1756544e-05 0.0050159324 0.0014472919 -20.720206 0 30540 -20.720206 -20.720206 1.1044112e-05 0.0006696755 -0.0007478688 0.00011132563 -20.720206 0 Loop time of 0.833392 on 1 procs for 358 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.720206135 -20.7202064127 -20.7202064127 Force two-norm initial, final = 0.00286204 1.79883e-06 Force max component initial, final = 0.00249648 9.51962e-07 Final line search alpha, max atom move = 0.5 4.75981e-07 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69048 | 0.69048 | 0.69048 | 0.0 | 82.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030979 | 0.030979 | 0.030979 | 0.0 | 3.72 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.05 Other | | 0.1115 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54327 ave 54327 max 54327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54327 Ave neighs/atom = 468.336 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 : 30540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30540 -20.720442 -20.720442 -0.93749716 0.642021 -0.96828946 -2.486223 -20.720442 0 30600 -20.720442 -20.720442 0.032834766 -0.037996141 0.089304114 0.047196325 -20.720442 0 30700 -20.720442 -20.720442 0.00010447375 0.0001068987 3.5202452e-06 0.00020300231 -20.720442 0 30768 -20.720442 -20.720442 4.2185288e-07 -5.5174997e-07 5.1640497e-06 -3.346741e-06 -20.720442 0 Loop time of 0.33397 on 1 procs for 228 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 = -20.7204417772 -20.7204421937 -20.7204421937 Force two-norm initial, final = 0.00362187 2.05159e-08 Force max component initial, final = 0.00316471 6.57327e-09 Final line search alpha, max atom move = 0.5 3.28663e-09 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28689 | 0.28689 | 0.28689 | 0.0 | 85.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011886 | 0.011886 | 0.011886 | 0.0 | 3.56 Output | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.01 Modify | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.07 Other | | 0.03494 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54328 ave 54328 max 54328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54328 Ave neighs/atom = 468.345 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 : 30768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30768 -20.720726 -20.720726 -1.3983148 0.48330044 -1.307378 -3.370867 -20.720726 0 30800 -20.720727 -20.720727 0.029971995 0.06236171 0.021026407 0.0065278675 -20.720727 0 30900 -20.720727 -20.720727 -0.0013143275 -0.00041276633 -0.001540038 -0.0019901783 -20.720727 0 31000 -20.720727 -20.720727 3.4917678e-06 1.2010582e-05 1.3039402e-05 -1.457468e-05 -20.720727 0 31060 -20.720727 -20.720727 -4.5404483e-05 -8.9418708e-05 4.980631e-05 -9.660105e-05 -20.720727 0 Loop time of 0.422151 on 1 procs for 292 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 = -20.720726175 -20.7207268546 -20.7207268546 Force two-norm initial, final = 0.00478715 1.81035e-07 Force max component initial, final = 0.00429074 1.22962e-07 Final line search alpha, max atom move = 1 1.22962e-07 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36335 | 0.36335 | 0.36335 | 0.0 | 86.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014885 | 0.014885 | 0.014885 | 0.0 | 3.53 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.07 Other | | 0.04354 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54328 ave 54328 max 54328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54328 Ave neighs/atom = 468.345 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 : 31060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31060 -20.721061 -20.721061 -1.3325187 0.91659728 -1.3833005 -3.5308529 -20.721061 0 31100 -20.721061 -20.721061 -0.25569621 -0.17726438 -0.34791479 -0.24190947 -20.721061 0 31200 -20.721061 -20.721061 -0.003332653 0.0065913114 -0.024534141 0.0079448709 -20.721061 0 31300 -20.721061 -20.721061 -3.4259451e-05 -3.5645477e-05 -4.7966132e-05 -1.9166744e-05 -20.721061 0 31400 -20.721061 -20.721061 -1.8924417e-07 -2.4630359e-07 -1.5340159e-07 -1.6802735e-07 -20.721061 0 31500 -20.721061 -20.721061 2.2989614e-08 1.3448681e-07 1.3376546e-07 -1.9928343e-07 -20.721061 0 31600 -20.721061 -20.721061 2.4625532e-08 5.5535467e-08 4.3284932e-08 -2.4943804e-08 -20.721061 0 31700 -20.721061 -20.721061 -1.1689733e-09 1.2723996e-08 -8.159519e-09 -8.0713969e-09 -20.721061 0 31774 -20.721061 -20.721061 -6.9058704e-11 -7.4216137e-11 -1.8806785e-10 5.5107877e-11 -20.721061 0 Loop time of 1.25748 on 1 procs for 714 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7210605057 -20.7210612989 -20.7210612989 Force two-norm initial, final = 0.0051382 6.931e-13 Force max component initial, final = 0.00449433 2.39384e-13 Final line search alpha, max atom move = 1 2.39384e-13 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0555 | 1.0555 | 1.0555 | 0.0 | 83.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060266 | 0.060266 | 0.060266 | 0.0 | 4.79 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.06 Other | | 0.1408 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54328 ave 54328 max 54328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54328 Ave neighs/atom = 468.345 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 : 31774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31774 -20.721443 -20.721443 -1.5262558 1.0555285 -1.5904052 -4.0438908 -20.721443 0 31800 -20.721444 -20.721444 -0.27131439 -0.35548424 -0.46624238 0.0077834591 -20.721444 0 31900 -20.721444 -20.721444 -0.0024982812 0.020602456 0.00080526705 -0.028902566 -20.721444 0 32000 -20.721444 -20.721444 -0.0013653653 0.0018589483 -0.00255707 -0.0033979742 -20.721444 0 32100 -20.721444 -20.721444 -6.8942471e-05 -7.8273276e-05 -8.9249952e-05 -3.9304184e-05 -20.721444 0 32129 -20.721444 -20.721444 -1.0271251e-07 3.2853157e-06 1.1720019e-07 -3.7106534e-06 -20.721444 0 Loop time of 0.523807 on 1 procs for 355 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 = -20.7214428144 -20.7214438415 -20.7214438415 Force two-norm initial, final = 0.0058866 1.04341e-07 Force max component initial, final = 0.0051473 2.28494e-08 Final line search alpha, max atom move = 0.5 1.14247e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45001 | 0.45001 | 0.45001 | 0.0 | 85.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018568 | 0.018568 | 0.018568 | 0.0 | 3.54 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.07 Other | | 0.05477 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54328 ave 54328 max 54328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54328 Ave neighs/atom = 468.345 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 : 32129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32129 -20.721873 -20.721873 -1.7180562 1.1949778 -1.797532 -4.5516145 -20.721873 0 32200 -20.721874 -20.721874 0.0046184266 0.0046996293 0.0042255566 0.0049300939 -20.721874 0 32300 -20.721874 -20.721874 0.00020650969 0.012788008 -0.0070969 -0.0050715784 -20.721874 0 32400 -20.721874 -20.721874 -0.00075631054 -0.0044837532 0.003483523 -0.0012687013 -20.721874 0 32482 -20.721874 -20.721874 4.0200916e-05 -4.2012112e-05 0.00012412243 3.8492431e-05 -20.721874 0 Loop time of 0.532138 on 1 procs for 353 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 = -20.721872796 -20.721874086 -20.721874086 Force two-norm initial, final = 0.00662909 7.87533e-07 Force max component initial, final = 0.00579349 1.69229e-07 Final line search alpha, max atom move = 0.5 8.46145e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45602 | 0.45602 | 0.45602 | 0.0 | 85.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01902 | 0.01902 | 0.01902 | 0.0 | 3.57 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.07 Other | | 0.05664 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54332 ave 54332 max 54332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54332 Ave neighs/atom = 468.379 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 : 32482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32482 -20.72235 -20.72235 -1.9075379 1.3350737 -2.0046085 -5.053079 -20.72235 0 32500 -20.722351 -20.722351 0.015635451 0.059351137 0.0074891321 -0.019933916 -20.722351 0 32600 -20.722352 -20.722352 0.029836288 0.037867911 0.030814368 0.020826586 -20.722352 0 32700 -20.722352 -20.722352 -0.041746009 -0.10340873 -0.0041933109 -0.017635988 -20.722352 0 32800 -20.722352 -20.722352 0.00014937814 0.0022975447 -0.00081067815 -0.0010387321 -20.722352 0 32900 -20.722352 -20.722352 -0.00049807298 0.00052101881 -4.4155395e-05 -0.0019710824 -20.722352 0 32923 -20.722352 -20.722352 0.0012094818 0.0019347529 0.0015430967 0.00015059583 -20.722352 0 Loop time of 0.796322 on 1 procs for 441 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7223499884 -20.7223515703 -20.7223515703 Force two-norm initial, final = 0.00736447 4.20561e-06 Force max component initial, final = 0.00643168 2.46255e-06 Final line search alpha, max atom move = 1 2.46255e-06 Iterations, force evaluations = 441 881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67224 | 0.67224 | 0.67224 | 0.0 | 84.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022284 | 0.022284 | 0.022284 | 0.0 | 2.80 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.06 Other | | 0.1012 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54332 ave 54332 max 54332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54332 Ave neighs/atom = 468.379 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 : 32923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32923 -20.722874 -20.722874 -1.962111 1.843375 -2.2031374 -5.5265705 -20.722874 0 33000 -20.722876 -20.722876 0.0044027712 -0.019628114 0.0016716296 0.031164798 -20.722876 0 33100 -20.722876 -20.722876 -0.0018595484 -0.00073673933 -0.0016838254 -0.0031580806 -20.722876 0 33200 -20.722876 -20.722876 2.4806312e-05 5.2589708e-05 0.00010254695 -8.0717725e-05 -20.722876 0 33278 -20.722876 -20.722876 -2.3552975e-09 -2.0544766e-07 2.7391042e-07 -7.5528648e-08 -20.722876 0 Loop time of 0.530765 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.722874309 -20.722876196 -20.722876196 Force two-norm initial, final = 0.00818434 4.56984e-09 Force max component initial, final = 0.00703424 9.07393e-10 Final line search alpha, max atom move = 0.5 4.53697e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45627 | 0.45627 | 0.45627 | 0.0 | 85.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018661 | 0.018661 | 0.018661 | 0.0 | 3.52 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.07 Other | | 0.0554 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54332 ave 54332 max 54332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54332 Ave neighs/atom = 468.379 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 : 33278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33278 -20.723445 -20.723445 -2.2796728 1.6145845 -2.4193611 -6.0342419 -20.723445 0 33300 -20.723447 -20.723447 0.024039066 -0.077816643 0.086971586 0.062962256 -20.723447 0 33400 -20.723447 -20.723447 0.00019295543 -0.0030824821 0.0020734544 0.001587894 -20.723447 0 33500 -20.723447 -20.723447 -0.00064210876 -0.00078362476 -0.00088156726 -0.00026113426 -20.723447 0 33600 -20.723447 -20.723447 7.5580606e-05 6.2128992e-05 3.603292e-05 0.0001285799 -20.723447 0 33676 -20.723447 -20.723447 -1.1316517e-06 -1.3560388e-06 -6.0265693e-06 3.987653e-06 -20.723447 0 Loop time of 0.671562 on 1 procs for 398 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7234449808 -20.7234472216 -20.7234472216 Force two-norm initial, final = 0.00880979 1.36602e-08 Force max component initial, final = 0.00768028 7.6704e-09 Final line search alpha, max atom move = 1 7.6704e-09 Iterations, force evaluations = 398 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56414 | 0.56414 | 0.56414 | 0.0 | 84.00 Neigh | 0.0020678 | 0.0020678 | 0.0020678 | 0.0 | 0.31 Comm | 0.035951 | 0.035951 | 0.035951 | 0.0 | 5.35 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.06 Other | | 0.06889 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54336 ave 54336 max 54336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54336 Ave neighs/atom = 468.414 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 : 33676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33676 -20.724061 -20.724061 -2.3287269 2.0713502 -2.6267387 -6.4307921 -20.724061 0 33700 -20.724064 -20.724064 0.52351745 -0.10964368 -0.1751304 1.8553264 -20.724064 0 33800 -20.724064 -20.724064 -0.10103202 -0.11683002 -0.12258739 -0.063678646 -20.724064 0 33900 -20.724064 -20.724064 -8.5277818e-05 -0.00012557123 -0.00048910918 0.00035884696 -20.724064 0 34000 -20.724064 -20.724064 -2.5005184e-05 -9.2901289e-06 -1.837077e-05 -4.7354655e-05 -20.724064 0 34031 -20.724064 -20.724064 1.0062238e-08 2.6976867e-08 -1.67952e-08 2.0005045e-08 -20.724064 0 Loop time of 0.589795 on 1 procs for 355 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7240611766 -20.7240637483 -20.7240637483 Force two-norm initial, final = 0.00952892 3.27204e-09 Force max component initial, final = 0.00818485 8.01815e-10 Final line search alpha, max atom move = 0.5 4.00907e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50734 | 0.50734 | 0.50734 | 0.0 | 86.02 Neigh | 0.0018039 | 0.0018039 | 0.0018039 | 0.0 | 0.31 Comm | 0.017431 | 0.017431 | 0.017431 | 0.0 | 2.96 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.06 Other | | 0.06279 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54336 ave 54336 max 54336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54336 Ave neighs/atom = 468.414 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 : 34031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34031 -20.724723 -20.724723 -2.506744 2.2655065 -2.8265512 -6.9591872 -20.724723 0 34100 -20.724726 -20.724726 0.08980662 0.07687963 0.17599248 0.016547748 -20.724726 0 34200 -20.724726 -20.724726 -0.00085436935 0.0038689637 -0.0011476115 -0.0052844602 -20.724726 0 34267 -20.724726 -20.724726 -2.1826846e-05 -1.1778084e-05 1.9511971e-05 -7.3214426e-05 -20.724726 0 Loop time of 0.43749 on 1 procs for 236 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7247225748 -20.7247255543 -20.7247255543 Force two-norm initial, final = 0.0103072 2.36208e-07 Force max component initial, final = 0.0088572 9.3183e-08 Final line search alpha, max atom move = 1 9.3183e-08 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3735 | 0.3735 | 0.3735 | 0.0 | 85.37 Neigh | 0.001821 | 0.001821 | 0.001821 | 0.0 | 0.42 Comm | 0.023454 | 0.023454 | 0.023454 | 0.0 | 5.36 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.06 Other | | 0.03842 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54336 ave 54336 max 54336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54336 Ave neighs/atom = 468.414 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 : 34267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34267 -20.725428 -20.725428 -2.8125852 2.040524 -3.0412118 -7.437068 -20.725428 0 34300 -20.725431 -20.725431 -0.34903674 -0.6674653 -0.25270112 -0.12694379 -20.725431 0 34400 -20.725432 -20.725432 0.022361274 -0.044055609 0.038811368 0.072328063 -20.725432 0 34500 -20.725432 -20.725432 0.020091716 0.074698682 0.0066895647 -0.021113099 -20.725432 0 34600 -20.725432 -20.725432 -0.01715475 -0.021363376 -0.013983943 -0.016116931 -20.725432 0 34700 -20.725432 -20.725432 0.00071039472 0.0029504525 2.3766937e-05 -0.00084303534 -20.725432 0 34788 -20.725432 -20.725432 0.00017286206 -0.00022998059 0.0003515732 0.00039699359 -20.725432 0 Loop time of 0.89399 on 1 procs for 521 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7254282945 -20.7254316889 -20.7254316889 Force two-norm initial, final = 0.0108981 7.54553e-07 Force max component initial, final = 0.00946522 5.05259e-07 Final line search alpha, max atom move = 1 5.05259e-07 Iterations, force evaluations = 521 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73679 | 0.73679 | 0.73679 | 0.0 | 82.42 Neigh | 0.00266 | 0.00266 | 0.00266 | 0.0 | 0.30 Comm | 0.038576 | 0.038576 | 0.038576 | 0.0 | 4.32 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.06 Other | | 0.1153 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54336 ave 54336 max 54336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54336 Ave neighs/atom = 468.414 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 : 34788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34788 -20.726177 -20.726177 -3.3771887 1.7413811 -3.4477727 -8.4251745 -20.726177 0 34800 -20.72618 -20.72618 -0.12950747 0.57927386 -0.37060615 -0.59719012 -20.72618 0 34900 -20.726181 -20.726181 0.27048049 0.49149294 0.21971434 0.10023418 -20.726181 0 35000 -20.726181 -20.726181 0.033932913 0.062907961 0.024610187 0.01428059 -20.726181 0 35100 -20.726181 -20.726181 0.027064711 0.034614802 0.024708919 0.021870411 -20.726181 0 35200 -20.726181 -20.726181 0.0052520853 0.016344111 0.0078752727 -0.0084631277 -20.726181 0 35300 -20.726181 -20.726181 -0.016724009 -0.010766371 -0.019459771 -0.019945886 -20.726181 0 35400 -20.726181 -20.726181 0.00067894157 -0.0014557208 -0.0044642032 0.0079567488 -20.726181 0 35500 -20.726181 -20.726181 4.829187e-06 -0.00061122889 0.00073750588 -0.00011178942 -20.726181 0 35510 -20.726181 -20.726181 -0.0001502077 -0.00012917455 -0.00014861813 -0.00017283043 -20.726181 0 Loop time of 1.11448 on 1 procs for 722 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7261771019 -20.7261810843 -20.7261810843 Force two-norm initial, final = 0.0121503 6.46812e-07 Force max component initial, final = 0.0107225 2.19958e-07 Final line search alpha, max atom move = 0.5 1.09979e-07 Iterations, force evaluations = 722 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93904 | 0.93904 | 0.93904 | 0.0 | 84.26 Neigh | 0.0018189 | 0.0018189 | 0.0018189 | 0.0 | 0.16 Comm | 0.037412 | 0.037412 | 0.037412 | 0.0 | 3.36 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.07 Other | | 0.1352 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54336 ave 54336 max 54336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54336 Ave neighs/atom = 468.414 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 : 35510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35510 -20.726969 -20.726969 -3.1475479 2.3338864 -3.4578921 -8.3186381 -20.726969 0 35600 -20.726973 -20.726973 0.18573395 0.20216193 0.18888184 0.16615807 -20.726973 0 35700 -20.726973 -20.726973 -0.0046550245 0.049301504 0.062735759 -0.12600234 -20.726973 0 35800 -20.726973 -20.726973 -0.022583991 -0.018012733 -0.027127537 -0.022611703 -20.726973 0 35900 -20.726973 -20.726973 -0.01254141 -0.018485165 -0.018147826 -0.00099123806 -20.726973 0 36000 -20.726973 -20.726973 -0.0060701705 -0.0086225761 -0.017557824 0.0079698891 -20.726973 0 36034 -20.726973 -20.726973 -0.0026065714 -0.004526345 -0.0024622863 -0.00083108297 -20.726973 0 Loop time of 0.794967 on 1 procs for 524 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 = -20.7269688927 -20.7269731376 -20.7269731376 Force two-norm initial, final = 0.0122305 7.00983e-06 Force max component initial, final = 0.0105867 5.76022e-06 Final line search alpha, max atom move = 1 5.76022e-06 Iterations, force evaluations = 524 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68009 | 0.68009 | 0.68009 | 0.0 | 85.55 Neigh | 0.0018282 | 0.0018282 | 0.0018282 | 0.0 | 0.23 Comm | 0.03545 | 0.03545 | 0.03545 | 0.0 | 4.46 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.07 Other | | 0.07692 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54336 ave 54336 max 54336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54336 Ave neighs/atom = 468.414 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 : 36034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36034 -20.727801 -20.727801 -3.3079845 2.4786607 -3.6669208 -8.7356934 -20.727801 0 36100 -20.727805 -20.727805 0.12370166 0.1802124 0.08084393 0.11004866 -20.727805 0 36200 -20.727806 -20.727806 0.00055980255 -0.010682423 0.0089623115 0.0033995191 -20.727806 0 36300 -20.727806 -20.727806 -0.0012325456 -0.00033712219 -0.0062863072 0.0029257925 -20.727806 0 36400 -20.727806 -20.727806 -3.5370343e-05 -2.3784126e-05 -7.9680478e-05 -2.6464251e-06 -20.727806 0 36448 -20.727806 -20.727806 -7.9976922e-05 -5.9890742e-06 -0.00015891091 -7.5030784e-05 -20.727806 0 Loop time of 0.765146 on 1 procs for 414 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7278008571 -20.7278055444 -20.7278055444 Force two-norm initial, final = 0.0128685 2.26847e-07 Force max component initial, final = 0.0111171 2.02227e-07 Final line search alpha, max atom move = 1 2.02227e-07 Iterations, force evaluations = 414 827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66531 | 0.66531 | 0.66531 | 0.0 | 86.95 Neigh | 0.0018101 | 0.0018101 | 0.0018101 | 0.0 | 0.24 Comm | 0.020624 | 0.020624 | 0.020624 | 0.0 | 2.70 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.05 Other | | 0.07692 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54304 ave 54304 max 54304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54304 Ave neighs/atom = 468.138 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 : 36448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36448 -20.728672 -20.728672 -3.4573846 2.6338877 -3.8709152 -9.1351262 -20.728672 0 36500 -20.728677 -20.728677 -0.030047421 -0.069266685 0.18808337 -0.20895895 -20.728677 0 36600 -20.728677 -20.728677 -0.059329972 -0.015262444 -0.082596059 -0.080131414 -20.728677 0 36700 -20.728677 -20.728677 -0.020905007 0.041309982 -0.053941236 -0.050083767 -20.728677 0 36800 -20.728677 -20.728677 0.00028426254 0.00059818073 -0.0005267163 0.00078132319 -20.728677 0 36806 -20.728677 -20.728677 3.9413809e-06 -0.00040209153 0.00049664476 -8.2729095e-05 -20.728677 0 Loop time of 1.12123 on 1 procs for 358 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7286717847 -20.7286769132 -20.7286769132 Force two-norm initial, final = 0.0134871 1.57646e-06 Force max component initial, final = 0.0116251 6.32004e-07 Final line search alpha, max atom move = 0.5 3.16002e-07 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98881 | 0.98881 | 0.98881 | 0.0 | 88.19 Neigh | 0.0022051 | 0.0022051 | 0.0022051 | 0.0 | 0.20 Comm | 0.01952 | 0.01952 | 0.01952 | 0.0 | 1.74 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.04 Other | | 0.1101 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54304 ave 54304 max 54304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54304 Ave neighs/atom = 468.138 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 : 36806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36806 -20.72958 -20.72958 -3.4707893 3.1000743 -4.0759293 -9.4365131 -20.72958 0 36900 -20.729586 -20.729586 0.5197491 0.20187474 0.94995942 0.40741316 -20.729586 0 37000 -20.729586 -20.729586 0.035171521 0.051314158 0.032425854 0.021774552 -20.729586 0 37100 -20.729586 -20.729586 0.041360994 0.066283946 0.039516134 0.018282903 -20.729586 0 37200 -20.729586 -20.729586 0.0051859983 0.0037142969 0.0057579279 0.00608577 -20.729586 0 37300 -20.729586 -20.729586 -0.009581721 -0.01168843 -0.011743439 -0.0053132938 -20.729586 0 37400 -20.729586 -20.729586 0.00025029474 0.00032964793 0.00027447507 0.00014676123 -20.729586 0 37497 -20.729586 -20.729586 -0.00014319733 -0.00033802031 -0.00031343514 0.00022186347 -20.729586 0 Loop time of 1.82988 on 1 procs for 691 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.729580241 -20.729585778 -20.729585778 Force two-norm initial, final = 0.0141014 7.52046e-07 Force max component initial, final = 0.0120083 4.30126e-07 Final line search alpha, max atom move = 1 4.30126e-07 Iterations, force evaluations = 691 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5445 | 1.5445 | 1.5445 | 0.0 | 84.40 Neigh | 0.0052576 | 0.0052576 | 0.0052576 | 0.0 | 0.29 Comm | 0.04979 | 0.04979 | 0.04979 | 0.0 | 2.72 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.04 Other | | 0.2295 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54304 ave 54304 max 54304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54304 Ave neighs/atom = 468.138 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 : 37497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37497 -20.730525 -20.730525 -3.7415404 2.9372239 -4.2814237 -9.8804213 -20.730525 0 37500 -20.730526 -20.730526 2.4001806 -4.4090464 6.1247989 5.4847892 -20.730526 0 37600 -20.730531 -20.730531 0.057067352 -0.35631623 0.28048778 0.2470305 -20.730531 0 37700 -20.730531 -20.730531 -0.018327606 -0.020881066 -0.028290326 -0.0058114257 -20.730531 0 37800 -20.730531 -20.730531 0.055796018 0.094355636 0.001842658 0.071189761 -20.730531 0 37900 -20.730531 -20.730531 0.00015681161 0.00042410268 0.0020041317 -0.0019577996 -20.730531 0 38000 -20.730531 -20.730531 1.2339975e-07 -2.8732846e-07 1.4428793e-07 5.1323977e-07 -20.730531 0 38100 -20.730531 -20.730531 5.1641901e-10 2.3633518e-08 -1.3436185e-08 -8.6480763e-09 -20.730531 0 38152 -20.730531 -20.730531 2.475611e-10 1.150087e-10 5.1922769e-10 1.0844691e-10 -20.730531 0 Loop time of 1.2197 on 1 procs for 655 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7305249068 -20.7305309225 -20.7305309225 Force two-norm initial, final = 0.0146605 1.35809e-12 Force max component initial, final = 0.0125729 6.60704e-13 Final line search alpha, max atom move = 1 6.60704e-13 Iterations, force evaluations = 655 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0184 | 1.0184 | 1.0184 | 0.0 | 83.49 Neigh | 0.016659 | 0.016659 | 0.016659 | 0.0 | 1.37 Comm | 0.051841 | 0.051841 | 0.051841 | 0.0 | 4.25 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.06 Other | | 0.1319 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54304 ave 54304 max 54304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54304 Ave neighs/atom = 468.138 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 : 38152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38152 -20.731503 -20.731503 -3.8712609 3.0932744 -4.4850104 -10.222047 -20.731503 0 38200 -20.731509 -20.731509 0.2042719 -0.34218826 0.77374823 0.18125573 -20.731509 0 38300 -20.73151 -20.73151 -0.0042416753 0.018590983 -0.03840326 0.0070872513 -20.73151 0 38400 -20.73151 -20.73151 0.0026560121 0.0021051877 0.018180947 -0.012318099 -20.73151 0 38500 -20.73151 -20.73151 0.0014826227 -0.0023878029 0.00024512824 0.0065905428 -20.73151 0 38600 -20.73151 -20.73151 0.00010887952 0.00012740059 0.00020096518 -1.7272008e-06 -20.73151 0 38700 -20.73151 -20.73151 -2.2671248e-05 -3.2624157e-05 -1.9394187e-05 -1.5995399e-05 -20.73151 0 38800 -20.73151 -20.73151 2.068921e-06 3.2576525e-06 3.8345174e-06 -8.8540683e-07 -20.73151 0 38813 -20.73151 -20.73151 3.2402362e-08 6.7554764e-07 -9.8048906e-08 -4.8029164e-07 -20.73151 0 Loop time of 1.32606 on 1 procs for 661 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7315034118 -20.7315098599 -20.7315098599 Force two-norm initial, final = 0.0152117 1.25963e-09 Force max component initial, final = 0.0130072 8.59571e-10 Final line search alpha, max atom move = 1 8.59571e-10 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1183 | 1.1183 | 1.1183 | 0.0 | 84.33 Neigh | 0.0046442 | 0.0046442 | 0.0046442 | 0.0 | 0.35 Comm | 0.052794 | 0.052794 | 0.052794 | 0.0 | 3.98 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.06 Other | | 0.1494 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54303 ave 54303 max 54303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54303 Ave neighs/atom = 468.129 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 : 38813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38813 -20.732514 -20.732514 -3.9923387 3.2507809 -4.6876672 -10.54013 -20.732514 0 38900 -20.73252 -20.73252 -0.20787361 0.34511084 -0.11576586 -0.85296582 -20.73252 0 39000 -20.73252 -20.73252 0.084009697 0.14219639 0.020665015 0.089167682 -20.73252 0 39100 -20.73252 -20.73252 -0.017347469 -0.064921878 -0.030646826 0.043526296 -20.73252 0 39200 -20.73252 -20.73252 -0.0010025058 -0.013382598 0.010004757 0.00037032382 -20.73252 0 39259 -20.73252 -20.73252 0.0042967046 0.0019919082 0.0019760152 0.0089221905 -20.73252 0 Loop time of 0.789112 on 1 procs for 446 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7325136248 -20.7325204924 -20.7325204924 Force two-norm initial, final = 0.0157359 1.19904e-05 Force max component initial, final = 0.0134115 1.13529e-05 Final line search alpha, max atom move = 1 1.13529e-05 Iterations, force evaluations = 446 891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66026 | 0.66026 | 0.66026 | 0.0 | 83.67 Neigh | 0.0046139 | 0.0046139 | 0.0046139 | 0.0 | 0.58 Comm | 0.039029 | 0.039029 | 0.039029 | 0.0 | 4.95 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.06 Other | | 0.0846 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54303 ave 54303 max 54303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54303 Ave neighs/atom = 468.129 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 : 39259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39259 -20.733553 -20.733553 -4.0995075 3.4121022 -4.8867982 -10.823827 -20.733553 0 39300 -20.73356 -20.73356 0.51650077 1.2033512 0.44021042 -0.094059295 -20.73356 0 39400 -20.73356 -20.73356 -0.23506464 0.092701739 -0.46440286 -0.3334928 -20.73356 0 39500 -20.733561 -20.733561 0.038492189 0.011861744 -0.02356279 0.12717761 -20.733561 0 39600 -20.733561 -20.733561 -0.0034052075 -0.049947659 0.011111867 0.028620169 -20.733561 0 39700 -20.733561 -20.733561 0.012291627 -0.0051791956 0.023200785 0.018853293 -20.733561 0 39800 -20.733561 -20.733561 0.0016907538 0.0037199415 0.0066290045 -0.0052766846 -20.733561 0 39849 -20.733561 -20.733561 -0.00035303229 -0.00096219983 -0.0024764726 0.0023795755 -20.733561 0 Loop time of 1.49347 on 1 procs for 590 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7335532336 -20.7335605075 -20.7335605075 Force two-norm initial, final = 0.016221 5.37666e-06 Force max component initial, final = 0.0137721 3.15095e-06 Final line search alpha, max atom move = 1 3.15095e-06 Iterations, force evaluations = 590 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2736 | 1.2736 | 1.2736 | 0.0 | 85.28 Neigh | 0.016258 | 0.016258 | 0.016258 | 0.0 | 1.09 Comm | 0.031538 | 0.031538 | 0.031538 | 0.0 | 2.11 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.04 Other | | 0.1712 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54303 ave 54303 max 54303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54303 Ave neighs/atom = 468.129 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 : 39849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39849 -20.73462 -20.73462 -4.7334725 3.2891742 -5.1201536 -12.369438 -20.73462 0 39900 -20.734628 -20.734628 0.65855134 -0.19993317 1.3542594 0.82132774 -20.734628 0 40000 -20.734628 -20.734628 -0.0079968851 -0.033535876 0.35223333 -0.34268811 -20.734628 0 40100 -20.734628 -20.734628 -0.072502041 -0.019376774 -0.10586834 -0.092261011 -20.734628 0 40200 -20.734628 -20.734628 0.023059506 0.029021726 0.016443582 0.02371321 -20.734628 0 40300 -20.734628 -20.734628 -0.033248661 -0.018137308 -0.04983409 -0.031774585 -20.734628 0 40400 -20.734628 -20.734628 0.0036771009 0.0039637303 0.00076365079 0.0063039217 -20.734628 0 40500 -20.734628 -20.734628 -0.0014728295 0.0012425054 -0.0041330166 -0.0015279771 -20.734628 0 40600 -20.734628 -20.734628 0.0013900541 0.0024338272 0.0014049497 0.00033138549 -20.734628 0 40700 -20.734628 -20.734628 7.2007237e-05 0.00010023505 3.9695196e-05 7.6091468e-05 -20.734628 0 40800 -20.734628 -20.734628 6.914641e-06 4.809206e-06 7.8377721e-06 8.0969448e-06 -20.734628 0 40900 -20.734628 -20.734628 6.9106731e-07 -3.5598493e-06 4.774324e-07 5.1556188e-06 -20.734628 0 40906 -20.734628 -20.734628 -1.5058586e-09 -8.4976818e-08 1.2237197e-07 -4.1912726e-08 -20.734628 0 Loop time of 2.11453 on 1 procs for 1057 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7346200196 -20.7346281684 -20.7346281684 Force two-norm initial, final = 0.0180184 1.04637e-09 Force max component initial, final = 0.0157381 2.0597e-10 Final line search alpha, max atom move = 0.5 1.02985e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7931 | 1.7931 | 1.7931 | 0.0 | 84.80 Neigh | 0.023136 | 0.023136 | 0.023136 | 0.0 | 1.09 Comm | 0.12241 | 0.12241 | 0.12241 | 0.0 | 5.79 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.05 Other | | 0.1744 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54303 ave 54303 max 54303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54303 Ave neighs/atom = 468.129 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 : 40906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40906 -20.735713 -20.735713 -4.298359 3.7369116 -5.2879156 -11.344073 -20.735713 0 41000 -20.735721 -20.735721 -0.14432612 0.15279061 -0.11458358 -0.4711854 -20.735721 0 41100 -20.735721 -20.735721 -0.048755282 -0.007837682 -0.17675167 0.038323509 -20.735721 0 41200 -20.735721 -20.735721 -0.011815091 -0.050617704 0.0041041009 0.01106833 -20.735721 0 41300 -20.735721 -20.735721 -0.0012444541 0.0034805463 -0.0049284578 -0.0022854509 -20.735721 0 41400 -20.735721 -20.735721 -0.0025105439 0.0057455092 -0.006487311 -0.0067898298 -20.735721 0 41500 -20.735721 -20.735721 3.2018802e-05 -8.240537e-06 0.00012282501 -1.8528072e-05 -20.735721 0 41600 -20.735721 -20.735721 4.3346982e-07 -2.959775e-06 8.62624e-06 -4.3660555e-06 -20.735721 0 41612 -20.735721 -20.735721 4.2401934e-09 -8.4280161e-08 2.5707587e-08 7.1293154e-08 -20.735721 0 Loop time of 1.34434 on 1 procs for 706 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7357128987 -20.7357208943 -20.7357208943 Force two-norm initial, final = 0.0171377 5.81879e-09 Force max component initial, final = 0.014433 1.23522e-09 Final line search alpha, max atom move = 0.5 6.17609e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1328 | 1.1328 | 1.1328 | 0.0 | 84.27 Neigh | 0.019187 | 0.019187 | 0.019187 | 0.0 | 1.43 Comm | 0.050649 | 0.050649 | 0.050649 | 0.0 | 3.77 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.06 Other | | 0.1407 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54303 ave 54303 max 54303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54303 Ave neighs/atom = 468.129 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 : 41612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41612 -20.736826 -20.736826 -4.3756861 3.9020369 -5.4825053 -11.54659 -20.736826 0 41700 -20.736834 -20.736834 -0.0912408 0.073806789 0.46717218 -0.81470137 -20.736834 0 41800 -20.736835 -20.736835 -0.00052666086 -0.048548636 0.055396382 -0.0084277282 -20.736835 0 41900 -20.736835 -20.736835 -0.00034638352 -0.010342114 0.0051982083 0.0041047551 -20.736835 0 42000 -20.736835 -20.736835 -0.0024274101 -0.0022872605 -0.00016092003 -0.0048340498 -20.736835 0 42100 -20.736835 -20.736835 0.00045456097 -7.3705332e-05 0.0017369737 -0.0002995854 -20.736835 0 42200 -20.736835 -20.736835 0.00039236781 0.00037971279 0.00042564304 0.00037174761 -20.736835 0 42300 -20.736835 -20.736835 0.00016790862 0.00040123599 -9.0666421e-05 0.0001931563 -20.736835 0 42400 -20.736835 -20.736835 -1.5062042e-05 -1.4518765e-05 -1.4463526e-05 -1.6203834e-05 -20.736835 0 42500 -20.736835 -20.736835 -1.0303127e-07 -8.794406e-08 -4.9357917e-08 -1.7179185e-07 -20.736835 0 42505 -20.736835 -20.736835 8.7364059e-08 -7.4541243e-09 8.2326169e-08 1.8722013e-07 -20.736835 0 Loop time of 1.91521 on 1 procs for 893 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7368263194 -20.7368346233 -20.7368346233 Force two-norm initial, final = 0.0175296 2.61019e-10 Force max component initial, final = 0.0146901 2.38192e-10 Final line search alpha, max atom move = 1 2.38192e-10 Iterations, force evaluations = 893 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5954 | 1.5954 | 1.5954 | 0.0 | 83.30 Neigh | 0.0055492 | 0.0055492 | 0.0055492 | 0.0 | 0.29 Comm | 0.074682 | 0.074682 | 0.074682 | 0.0 | 3.90 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.05 Other | | 0.2385 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54300 ave 54300 max 54300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54300 Ave neighs/atom = 468.103 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 : 42505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42505 -20.737957 -20.737957 -4.4396023 4.0690471 -5.6740361 -11.713818 -20.737957 0 42600 -20.737966 -20.737966 -0.15068426 0.0051250066 0.14876475 -0.60594252 -20.737966 0 42700 -20.737966 -20.737966 -0.010461192 0.0011456185 -0.017765109 -0.014764086 -20.737966 0 42800 -20.737966 -20.737966 -0.013598461 -0.02594357 -0.020617856 0.0057660445 -20.737966 0 42900 -20.737966 -20.737966 -0.0026467947 0.0047245731 -0.0049842194 -0.0076807377 -20.737966 0 43000 -20.737966 -20.737966 -0.00033122812 -0.00046428866 -0.00010160577 -0.00042778993 -20.737966 0 43100 -20.737966 -20.737966 -1.7824722e-05 -1.411865e-05 -2.2259331e-05 -1.7096184e-05 -20.737966 0 43200 -20.737966 -20.737966 -3.7358591e-07 -4.1570455e-07 -3.4490117e-07 -3.60152e-07 -20.737966 0 43248 -20.737966 -20.737966 -1.017535e-08 -1.9473103e-08 5.8875073e-09 -1.6940453e-08 -20.737966 0 Loop time of 1.20032 on 1 procs for 743 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7379574439 -20.7379660124 -20.7379660124 Force two-norm initial, final = 0.0178814 6.57754e-11 Force max component initial, final = 0.0149024 2.47723e-11 Final line search alpha, max atom move = 1 2.47723e-11 Iterations, force evaluations = 743 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0336 | 1.0336 | 1.0336 | 0.0 | 86.11 Neigh | 0.0073092 | 0.0073092 | 0.0073092 | 0.0 | 0.61 Comm | 0.044361 | 0.044361 | 0.044361 | 0.0 | 3.70 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.07 Other | | 0.1141 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54300 ave 54300 max 54300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54300 Ave neighs/atom = 468.103 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 : 43248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43248 -20.739103 -20.739103 -4.4890059 4.2378976 -5.862006 -11.842909 -20.739103 0 43300 -20.739111 -20.739111 -0.066641038 0.30728662 -0.57496243 0.067752694 -20.739111 0 43400 -20.739111 -20.739111 0.28966209 0.19789293 -0.022308818 0.69340216 -20.739111 0 43500 -20.739111 -20.739111 0.026685808 -0.016605175 0.083989811 0.012672788 -20.739111 0 43600 -20.739111 -20.739111 -0.015314533 -0.037462005 0.045859932 -0.054341525 -20.739111 0 43700 -20.739111 -20.739111 -0.0035779914 -0.0079409211 0.00052120202 -0.0033142551 -20.739111 0 43800 -20.739111 -20.739111 -0.00012890812 -0.00014770595 -0.00010865882 -0.00013035959 -20.739111 0 43900 -20.739111 -20.739111 -6.3993195e-05 -0.00010153826 -5.4339695e-06 -8.5007355e-05 -20.739111 0 43997 -20.739111 -20.739111 -1.1366559e-07 7.0937202e-07 -1.9770585e-07 -8.5266295e-07 -20.739111 0 Loop time of 1.4637 on 1 procs for 749 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7391026349 -20.739111418 -20.739111418 Force two-norm initial, final = 0.0181901 2.59096e-09 Force max component initial, final = 0.0150661 1.08473e-09 Final line search alpha, max atom move = 1 1.08473e-09 Iterations, force evaluations = 749 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2085 | 1.2085 | 1.2085 | 0.0 | 82.56 Neigh | 0.010229 | 0.010229 | 0.010229 | 0.0 | 0.70 Comm | 0.066146 | 0.066146 | 0.066146 | 0.0 | 4.52 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.05 Other | | 0.1779 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54332 ave 54332 max 54332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54332 Ave neighs/atom = 468.379 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 : 43997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43997 -20.740258 -20.740258 -4.5227384 4.4085151 -6.0458609 -11.930869 -20.740258 0 44000 -20.740259 -20.740259 2.2726281 -5.2713336 7.1010932 4.9881245 -20.740259 0 44100 -20.740267 -20.740267 0.21579659 0.40686009 0.090440266 0.15008942 -20.740267 0 44200 -20.740267 -20.740267 0.20102743 0.20757668 0.097631773 0.29787384 -20.740267 0 44300 -20.740267 -20.740267 0.03154618 0.080354508 0.010468584 0.0038154489 -20.740267 0 44400 -20.740267 -20.740267 0.0017107384 0.01745741 -0.014886404 0.0025612089 -20.740267 0 44500 -20.740267 -20.740267 0.0017791767 0.0012903962 0.0011889032 0.0028582306 -20.740267 0 44600 -20.740267 -20.740267 -4.8782861e-05 -0.00011207237 -8.3484051e-05 4.9207838e-05 -20.740267 0 44700 -20.740267 -20.740267 1.2735214e-05 2.513873e-05 2.465901e-05 -1.1592097e-05 -20.740267 0 44800 -20.740267 -20.740267 -1.6917399e-06 -7.3768755e-06 -2.6733726e-06 4.9750284e-06 -20.740267 0 44900 -20.740267 -20.740267 1.9411946e-08 -3.3053836e-08 9.8340367e-09 8.1455638e-08 -20.740267 0 Loop time of 1.38401 on 1 procs for 903 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7402579377 -20.7402668789 -20.7402668789 Force two-norm initial, final = 0.0184526 1.19539e-10 Force max component initial, final = 0.0151774 1.03622e-10 Final line search alpha, max atom move = 1 1.03622e-10 Iterations, force evaluations = 903 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1837 | 1.1837 | 1.1837 | 0.0 | 85.52 Neigh | 0.0069976 | 0.0069976 | 0.0069976 | 0.0 | 0.51 Comm | 0.056596 | 0.056596 | 0.056596 | 0.0 | 4.09 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.07 Other | | 0.1356 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54332 ave 54332 max 54332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54332 Ave neighs/atom = 468.379 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 : 44900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44900 -20.741419 -20.741419 -4.5395876 4.5807891 -6.2249919 -11.97456 -20.741419 0 45000 -20.741428 -20.741428 -0.081071269 0.54699893 -0.61174924 -0.1784635 -20.741428 0 45100 -20.741428 -20.741428 0.13092136 0.25825772 0.075684315 0.058822053 -20.741428 0 45200 -20.741428 -20.741428 0.01067536 0.04569521 -0.046203299 0.032534169 -20.741428 0 45300 -20.741428 -20.741428 0.00068645421 0.0023248265 7.2464534e-05 -0.00033792839 -20.741428 0 45400 -20.741428 -20.741428 0.0002287008 0.00046935636 0.00034374442 -0.00012699838 -20.741428 0 45500 -20.741428 -20.741428 7.4000354e-06 1.6539583e-05 6.7577301e-05 -6.1916777e-05 -20.741428 0 45511 -20.741428 -20.741428 -4.4044582e-06 8.1505057e-06 -1.3161413e-05 -8.2024679e-06 -20.741428 0 Loop time of 1.1955 on 1 procs for 611 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.741419064 -20.7414281006 -20.7414281006 Force two-norm initial, final = 0.0186659 2.83538e-08 Force max component initial, final = 0.0152324 1.67419e-08 Final line search alpha, max atom move = 1 1.67419e-08 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.001 | 1.001 | 1.001 | 0.0 | 83.73 Neigh | 0.0058329 | 0.0058329 | 0.0058329 | 0.0 | 0.49 Comm | 0.055593 | 0.055593 | 0.055593 | 0.0 | 4.65 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.05 Other | | 0.1323 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54332 ave 54332 max 54332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54332 Ave neighs/atom = 468.379 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 : 45511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45511 -20.742581 -20.742581 -4.5382988 4.7545818 -6.3987488 -11.970729 -20.742581 0 45600 -20.74259 -20.74259 0.38593091 0.50724646 0.6864356 -0.035889317 -20.74259 0 45700 -20.74259 -20.74259 0.0039562938 -0.027237592 0.19233166 -0.15322519 -20.74259 0 45800 -20.74259 -20.74259 0.0029183011 -0.032834596 0.065072078 -0.023482579 -20.74259 0 45900 -20.74259 -20.74259 -0.033622951 -0.00026800861 -0.017848558 -0.082752287 -20.74259 0 46000 -20.74259 -20.74259 0.001004031 0.00066781925 0.0017905469 0.00055372685 -20.74259 0 46100 -20.74259 -20.74259 0.00032848621 0.00013823606 0.0005472545 0.00029996805 -20.74259 0 46200 -20.74259 -20.74259 7.3147748e-05 6.5385824e-05 0.00012906599 2.4991427e-05 -20.74259 0 46217 -20.74259 -20.74259 -6.686185e-08 -3.6129086e-08 5.1312724e-07 -6.7758371e-07 -20.74259 0 Loop time of 1.37926 on 1 procs for 706 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7425813775 -20.7425904408 -20.7425904408 Force two-norm initial, final = 0.0188269 3.02028e-08 Force max component initial, final = 0.015227 6.64472e-09 Final line search alpha, max atom move = 0.5 3.32236e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1712 | 1.1712 | 1.1712 | 0.0 | 84.92 Neigh | 0.0063462 | 0.0063462 | 0.0063462 | 0.0 | 0.46 Comm | 0.065863 | 0.065863 | 0.065863 | 0.0 | 4.78 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.05 Other | | 0.1349 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54392 ave 54392 max 54392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54392 Ave neighs/atom = 468.897 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 : 46217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46217 -20.74374 -20.74374 -4.517558 4.9296742 -6.5663709 -11.915977 -20.74374 0 46300 -20.743748 -20.743748 0.43620943 0.24406437 0.94235011 0.1222138 -20.743748 0 46400 -20.743749 -20.743749 -0.028565883 -0.15559065 -0.18475148 0.25464448 -20.743749 0 46500 -20.743749 -20.743749 -0.047379232 0.026287666 -0.044865057 -0.12356031 -20.743749 0 46600 -20.743749 -20.743749 0.0032096483 -0.023825408 0.075737713 -0.04228336 -20.743749 0 46700 -20.743749 -20.743749 0.00094247051 -0.00032348483 -0.00031252239 0.0034634187 -20.743749 0 46800 -20.743749 -20.743749 -1.163767e-05 -1.9291714e-05 -2.0058534e-05 4.4372371e-06 -20.743749 0 46900 -20.743749 -20.743749 -3.3160977e-06 -3.2548555e-06 -3.1323413e-06 -3.5610964e-06 -20.743749 0 46923 -20.743749 -20.743749 1.7246128e-09 4.371906e-08 -5.5008263e-08 1.6463041e-08 -20.743749 0 Loop time of 1.21309 on 1 procs for 706 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7437398812 -20.7437488976 -20.7437488976 Force two-norm initial, final = 0.0189325 1.1262e-09 Force max component initial, final = 0.0151568 2.37229e-10 Final line search alpha, max atom move = 0.5 1.18615e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0226 | 1.0226 | 1.0226 | 0.0 | 84.29 Neigh | 0.0046537 | 0.0046537 | 0.0046537 | 0.0 | 0.38 Comm | 0.048743 | 0.048743 | 0.048743 | 0.0 | 4.02 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.06 Other | | 0.1362 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54338 ave 54338 max 54338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54338 Ave neighs/atom = 468.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46923 -20.744889 -20.744889 -4.4760473 5.1058461 -6.7271239 -11.806864 -20.744889 0 47000 -20.744898 -20.744898 0.62623811 0.18811018 0.51510008 1.1755041 -20.744898 0 47100 -20.744898 -20.744898 -0.020696203 -0.32524581 0.077166439 0.18599076 -20.744898 0 47200 -20.744898 -20.744898 -0.029487977 -0.084748333 -0.02246749 0.018751891 -20.744898 0 47300 -20.744898 -20.744898 0.0074662164 0.021320723 0.014636035 -0.01355811 -20.744898 0 47400 -20.744898 -20.744898 -0.007494693 -0.014479735 -0.01364401 0.0056396659 -20.744898 0 47500 -20.744898 -20.744898 0.005355106 0.0068697101 0.0077657401 0.0014298679 -20.744898 0 47534 -20.744898 -20.744898 0.00041543728 0.0005268766 0.00056577717 0.00015365808 -20.744898 0 Loop time of 0.929238 on 1 procs for 611 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 = -20.7448892085 -20.7448980996 -20.7448980996 Force two-norm initial, final = 0.01898 1.09323e-06 Force max component initial, final = 0.0150175 7.1962e-07 Final line search alpha, max atom move = 1 7.1962e-07 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7929 | 0.7929 | 0.7929 | 0.0 | 85.33 Neigh | 0.017655 | 0.017655 | 0.017655 | 0.0 | 1.90 Comm | 0.030455 | 0.030455 | 0.030455 | 0.0 | 3.28 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.07 Other | | 0.08748 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54338 ave 54338 max 54338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54338 Ave neighs/atom = 468.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47534 -20.746024 -20.746024 -4.4119982 5.2833143 -6.8795986 -11.63971 -20.746024 0 47600 -20.746032 -20.746032 -0.39462517 0.094940098 -0.69904404 -0.57977157 -20.746032 0 47700 -20.746032 -20.746032 -0.018982666 0.043886041 -0.23347352 0.13263948 -20.746032 0 47800 -20.746032 -20.746032 0.019452678 -0.0013936293 0.0074251637 0.052326499 -20.746032 0 47900 -20.746032 -20.746032 -0.0084281595 -0.0050022038 -0.018113469 -0.0021688053 -20.746032 0 48000 -20.746032 -20.746032 -0.0065940025 -0.013937853 -0.0025710331 -0.0032731217 -20.746032 0 48100 -20.746032 -20.746032 -0.0059884322 -0.0085037766 0.00068696377 -0.010148484 -20.746032 0 48200 -20.746032 -20.746032 -0.00079973725 3.1660801e-05 -0.0013408772 -0.0010899953 -20.746032 0 48300 -20.746032 -20.746032 -0.00011702839 -0.00034398186 -0.00033445987 0.00032735654 -20.746032 0 48400 -20.746032 -20.746032 -0.00079466753 -0.0010387326 -0.00025586382 -0.0010894061 -20.746032 0 48500 -20.746032 -20.746032 -0.00013568712 3.0782812e-05 -0.00027357031 -0.00016427385 -20.746032 0 48538 -20.746032 -20.746032 -3.9320124e-05 8.2837441e-05 -0.00024943009 4.8632271e-05 -20.746032 0 Loop time of 1.71219 on 1 procs for 1004 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7460236167 -20.7460323004 -20.7460323004 Force two-norm initial, final = 0.0189663 5.22491e-07 Force max component initial, final = 0.0148044 3.17243e-07 Final line search alpha, max atom move = 1 3.17243e-07 Iterations, force evaluations = 1004 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4372 | 1.4372 | 1.4372 | 0.0 | 83.94 Neigh | 0.0042701 | 0.0042701 | 0.0042701 | 0.0 | 0.25 Comm | 0.067785 | 0.067785 | 0.067785 | 0.0 | 3.96 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.06 Other | | 0.2016 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54338 ave 54338 max 54338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54338 Ave neighs/atom = 468.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48538 -20.747137 -20.747137 -4.8536422 5.1730051 -7.0544093 -12.679522 -20.747137 0 48600 -20.747145 -20.747145 1.031189 1.3952602 1.5164032 0.18190345 -20.747145 0 48700 -20.747146 -20.747146 -0.074746846 -0.35936378 0.39986224 -0.26473899 -20.747146 0 48800 -20.747146 -20.747146 -0.008499226 -0.090711598 0.022414346 0.042799573 -20.747146 0 48900 -20.747146 -20.747146 -0.10139155 -0.12344767 -0.1259779 -0.05474909 -20.747146 0 49000 -20.747146 -20.747146 -0.00010651368 -0.010225767 0.0068209903 0.0030852353 -20.747146 0 49100 -20.747146 -20.747146 -0.00242498 -0.0022288716 0.002128928 -0.0071749964 -20.747146 0 49194 -20.747146 -20.747146 0.00011224178 6.0069682e-05 0.00019632189 8.033376e-05 -20.747146 0 Loop time of 1.05365 on 1 procs for 656 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 = -20.7471371814 -20.7471460945 -20.7471460945 Force two-norm initial, final = 0.0200567 3.79433e-07 Force max component initial, final = 0.0161264 2.49687e-07 Final line search alpha, max atom move = 1 2.49687e-07 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88649 | 0.88649 | 0.88649 | 0.0 | 84.14 Neigh | 0.0059133 | 0.0059133 | 0.0059133 | 0.0 | 0.56 Comm | 0.038529 | 0.038529 | 0.038529 | 0.0 | 3.66 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.07 Other | | 0.1218 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54338 ave 54338 max 54338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54338 Ave neighs/atom = 468.431 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 : 49194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49194 -20.748226 -20.748226 -4.3497444 5.3294577 -7.2294542 -11.149237 -20.748226 0 49200 -20.748231 -20.748231 -1.5486576 -1.1974221 -2.2659244 -1.1826262 -20.748231 0 49300 -20.748234 -20.748234 0.22735481 0.28693752 -0.17886292 0.57398984 -20.748234 0 49400 -20.748234 -20.748234 -0.050232709 0.034989508 -0.18219723 -0.0034904091 -20.748234 0 49500 -20.748234 -20.748234 0.0057358895 0.064076986 -0.029844002 -0.017025315 -20.748234 0 49600 -20.748234 -20.748234 -0.016280495 0.015137569 -0.017326849 -0.046652206 -20.748234 0 49700 -20.748234 -20.748234 0.0029799554 0.0074106951 -0.0091307489 0.01065992 -20.748234 0 49800 -20.748234 -20.748234 0.00039199034 0.010773368 -0.0050321045 -0.0045652928 -20.748234 0 49900 -20.748234 -20.748234 0.0013809325 0.0013374751 0.0014144067 0.0013909156 -20.748234 0 49991 -20.748234 -20.748234 0.00015060569 0.00014798111 0.00016808129 0.00013575467 -20.748234 0 Loop time of 1.65806 on 1 procs for 797 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7482257643 -20.7482338077 -20.7482338077 Force two-norm initial, final = 0.018679 3.36779e-07 Force max component initial, final = 0.0141795 2.13763e-07 Final line search alpha, max atom move = 1 2.13763e-07 Iterations, force evaluations = 797 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4365 | 1.4365 | 1.4365 | 0.0 | 86.64 Neigh | 0.0036478 | 0.0036478 | 0.0036478 | 0.0 | 0.22 Comm | 0.043416 | 0.043416 | 0.043416 | 0.0 | 2.62 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.05 Other | | 0.1735 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54338 ave 54338 max 54338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54338 Ave neighs/atom = 468.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49991 -20.74928 -20.74928 -4.0801604 5.8151645 -7.2880566 -10.767589 -20.74928 0 50000 -20.749285 -20.749285 -1.0242732 -0.38694142 -0.45900672 -2.2268714 -20.749285 0 50100 -20.749287 -20.749287 0.2842802 0.58124835 -0.16334818 0.43494043 -20.749287 0 50200 -20.749287 -20.749287 0.029061087 0.20859187 0.0036318499 -0.12504046 -20.749287 0 50300 -20.749287 -20.749287 -0.018766022 -0.058028402 0.027728085 -0.02599775 -20.749287 0 50400 -20.749287 -20.749287 0.023106195 0.04169523 0.0036951438 0.023928212 -20.749287 0 50500 -20.749287 -20.749287 0.0047986998 0.0031303822 0.0072281495 0.0040375676 -20.749287 0 50503 -20.749287 -20.749287 0.0029285008 0.0043716519 -0.00024898947 0.0046628399 -20.749287 0 Loop time of 0.911559 on 1 procs for 512 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7492797712 -20.7492873437 -20.7492873437 Force two-norm initial, final = 0.0185574 9.71352e-06 Force max component initial, final = 0.0136937 5.93003e-06 Final line search alpha, max atom move = 1 5.93003e-06 Iterations, force evaluations = 512 1023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79255 | 0.79255 | 0.79255 | 0.0 | 86.94 Neigh | 0.004056 | 0.004056 | 0.004056 | 0.0 | 0.44 Comm | 0.028597 | 0.028597 | 0.028597 | 0.0 | 3.14 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.06 Other | | 0.08561 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54338 ave 54338 max 54338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54338 Ave neighs/atom = 468.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50503 -20.750292 -20.750292 -3.9119344 5.9950151 -7.4014383 -10.32938 -20.750292 0 50600 -20.750299 -20.750299 -0.039128461 0.12923299 0.53510502 -0.7817234 -20.750299 0 50700 -20.750299 -20.750299 -0.16414333 -0.17579729 -0.2463258 -0.07030691 -20.750299 0 50800 -20.750299 -20.750299 0.01538434 -0.022207259 0.08937911 -0.021018832 -20.750299 0 50900 -20.750299 -20.750299 -0.0022910964 0.04545877 -0.053850984 0.0015189253 -20.750299 0 51000 -20.750299 -20.750299 0.00050717942 0.00084163174 0.00016270285 0.00051720366 -20.750299 0 51100 -20.750299 -20.750299 0.00039345295 0.00033010348 0.00051350556 0.0003367498 -20.750299 0 51200 -20.750299 -20.750299 2.5355065e-06 1.2983089e-06 2.1845681e-06 4.1236425e-06 -20.750299 0 51209 -20.750299 -20.750299 2.0072104e-09 2.3198509e-09 8.59734e-09 -4.8955597e-09 -20.750299 0 Loop time of 1.80874 on 1 procs for 706 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7502921544 -20.7502991992 -20.7502991992 Force two-norm initial, final = 0.0182844 2.20098e-09 Force max component initial, final = 0.013136 3.82352e-10 Final line search alpha, max atom move = 0.5 1.91176e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5958 | 1.5958 | 1.5958 | 0.0 | 88.23 Neigh | 0.0053968 | 0.0053968 | 0.0053968 | 0.0 | 0.30 Comm | 0.049937 | 0.049937 | 0.049937 | 0.0 | 2.76 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.04 Other | | 0.1566 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54362 ave 54362 max 54362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54362 Ave neighs/atom = 468.638 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 : 51209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51209 -20.751255 -20.751255 -3.8530133 5.8546639 -7.5681613 -9.8455425 -20.751255 0 51300 -20.751262 -20.751262 -0.4932308 -0.57312459 -0.55177434 -0.35479348 -20.751262 0 51400 -20.751262 -20.751262 0.16354763 0.075175798 0.26104342 0.15442367 -20.751262 0 51500 -20.751262 -20.751262 -0.062913588 -0.063133617 -0.08437521 -0.041231938 -20.751262 0 51600 -20.751262 -20.751262 -0.01223139 -0.017989754 -0.011510121 -0.0071942953 -20.751262 0 51700 -20.751262 -20.751262 -0.0042445654 -0.0047250303 -0.0049113905 -0.0030972752 -20.751262 0 51800 -20.751262 -20.751262 -0.0014399445 -0.00070932414 -0.0022421678 -0.0013683417 -20.751262 0 51900 -20.751262 -20.751262 -0.00035855622 0.00027923226 -0.0008267098 -0.00052819113 -20.751262 0 52000 -20.751262 -20.751262 -1.5302339e-05 -1.8359755e-05 -2.8305477e-06 -2.4716715e-05 -20.751262 0 52100 -20.751262 -20.751262 -5.6645896e-08 -8.9687188e-08 -1.2122508e-07 4.0974585e-08 -20.751262 0 52200 -20.751262 -20.751262 -3.9326022e-10 -3.6748415e-10 -2.2052863e-09 1.3929898e-09 -20.751262 0 52258 -20.751262 -20.751262 9.4507414e-11 -4.0484864e-10 2.2561365e-10 4.6275723e-10 -20.751262 0 Loop time of 2.27551 on 1 procs for 1049 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7512554568 -20.7512619116 -20.7512619116 Force two-norm initial, final = 0.0178477 1.25599e-12 Force max component initial, final = 0.0125203 5.8848e-13 Final line search alpha, max atom move = 1 5.8848e-13 Iterations, force evaluations = 1049 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.962 | 1.962 | 1.962 | 0.0 | 86.22 Neigh | 0.0037031 | 0.0037031 | 0.0037031 | 0.0 | 0.16 Comm | 0.077655 | 0.077655 | 0.077655 | 0.0 | 3.41 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.00123 | 0.00123 | 0.00123 | 0.0 | 0.05 Other | | 0.2307 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54362 ave 54362 max 54362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54362 Ave neighs/atom = 468.638 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 : 52258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52258 -20.752162 -20.752162 -3.4985756 6.3333917 -7.589485 -9.2396335 -20.752162 0 52300 -20.752168 -20.752168 0.18567479 0.20173978 -0.12788353 0.48316812 -20.752168 0 52400 -20.752168 -20.752168 -0.047841018 -0.00026056556 -0.076237588 -0.0670249 -20.752168 0 52500 -20.752168 -20.752168 0.016947051 0.0033560043 0.026022381 0.021462766 -20.752168 0 52600 -20.752168 -20.752168 -0.0081779188 0.0021287369 -0.014069432 -0.012593061 -20.752168 0 52700 -20.752168 -20.752168 0.0033817655 0.0057407048 0.0008141654 0.0035904262 -20.752168 0 52800 -20.752168 -20.752168 0.0035204049 0.0076943953 -0.0010197417 0.0038865612 -20.752168 0 52805 -20.752168 -20.752168 0.00036616489 -0.0015164746 0.0033609109 -0.00074594156 -20.752168 0 Loop time of 0.837361 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 = -20.7521624852 -20.7521682671 -20.7521682671 Force two-norm initial, final = 0.0175561 5.02409e-06 Force max component initial, final = 0.0117494 4.27388e-06 Final line search alpha, max atom move = 1 4.27388e-06 Iterations, force evaluations = 547 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71582 | 0.71582 | 0.71582 | 0.0 | 85.48 Neigh | 0.0037019 | 0.0037019 | 0.0037019 | 0.0 | 0.44 Comm | 0.029452 | 0.029452 | 0.029452 | 0.0 | 3.52 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.07 Other | | 0.0876 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54362 ave 54362 max 54362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54362 Ave neighs/atom = 468.638 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 : 52805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52805 -20.753004 -20.753004 -3.2443061 6.4994068 -7.6583958 -8.5739292 -20.753004 0 52900 -20.753009 -20.753009 0.36550667 0.6908237 -0.1484666 0.55416291 -20.753009 0 53000 -20.75301 -20.75301 0.014710481 0.090639347 -0.037067727 -0.0094401768 -20.75301 0 53100 -20.75301 -20.75301 0.0010595735 0.044121362 0.015642275 -0.056584916 -20.75301 0 53200 -20.75301 -20.75301 -2.4596649e-05 -0.00039506158 0.00014267625 0.00017859538 -20.75301 0 53300 -20.75301 -20.75301 0.00052038273 0.00015191581 -0.0010404331 0.0024496655 -20.75301 0 53400 -20.75301 -20.75301 -4.6953737e-05 -8.0702376e-05 -2.5978162e-05 -3.4180674e-05 -20.75301 0 53500 -20.75301 -20.75301 7.0584174e-08 4.3588119e-07 6.099703e-09 -2.3022837e-07 -20.75301 0 53600 -20.75301 -20.75301 -4.1241716e-07 -1.209067e-07 -5.9225568e-07 -5.2408909e-07 -20.75301 0 53700 -20.75301 -20.75301 4.1674929e-09 2.488366e-09 2.818099e-10 9.7323027e-09 -20.75301 0 53800 -20.75301 -20.75301 -1.2174944e-11 5.5433775e-09 -1.849408e-09 -3.7304943e-09 -20.75301 0 53859 -20.75301 -20.75301 9.4359748e-12 -8.2415735e-10 3.7729798e-10 4.751673e-10 -20.75301 0 Loop time of 1.81799 on 1 procs for 1054 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7530044887 -20.7530095683 -20.7530095683 Force two-norm initial, final = 0.0171046 1.3466e-12 Force max component initial, final = 0.0109026 1.04793e-12 Final line search alpha, max atom move = 1 1.04793e-12 Iterations, force evaluations = 1054 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5677 | 1.5677 | 1.5677 | 0.0 | 86.23 Neigh | 0.0044999 | 0.0044999 | 0.0044999 | 0.0 | 0.25 Comm | 0.06626 | 0.06626 | 0.06626 | 0.0 | 3.64 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.001116 | 0.001116 | 0.001116 | 0.0 | 0.06 Other | | 0.1781 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54362 ave 54362 max 54362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54362 Ave neighs/atom = 468.638 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 : 53859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53859 -20.753773 -20.753773 -2.9596956 6.6638968 -7.7184178 -7.824566 -20.753773 0 53900 -20.753777 -20.753777 0.34178835 -0.65974801 0.72533565 0.95977743 -20.753777 0 54000 -20.753778 -20.753778 0.048397136 -0.057461264 0.083291018 0.11936166 -20.753778 0 54100 -20.753778 -20.753778 0.0070437612 -0.0095458079 0.022240997 0.0084360947 -20.753778 0 54200 -20.753778 -20.753778 0.0070526042 -0.011748217 0.026429682 0.0064763473 -20.753778 0 54300 -20.753778 -20.753778 0.0011260459 0.0028963358 -0.00066923527 0.0011510371 -20.753778 0 54376 -20.753778 -20.753778 -0.00021054732 9.6216866e-05 -0.00034103824 -0.00038682057 -20.753778 0 Loop time of 0.987886 on 1 procs for 517 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7537732376 -20.7537775884 -20.7537775884 Force two-norm initial, final = 0.0166137 7.78799e-07 Force max component initial, final = 0.00994948 4.91873e-07 Final line search alpha, max atom move = 1 4.91873e-07 Iterations, force evaluations = 517 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83181 | 0.83181 | 0.83181 | 0.0 | 84.20 Neigh | 0.0041428 | 0.0041428 | 0.0041428 | 0.0 | 0.42 Comm | 0.036582 | 0.036582 | 0.036582 | 0.0 | 3.70 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.010668 | 0.010668 | 0.010668 | 0.0 | 1.08 Other | | 0.1046 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54362 ave 54362 max 54362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54362 Ave neighs/atom = 468.638 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 : 54376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54376 -20.75446 -20.75446 -2.643425 6.8212925 -7.7588329 -6.9927347 -20.75446 0 54400 -20.754464 -20.754464 -0.46807988 -0.60588518 -0.43597018 -0.36238427 -20.754464 0 54500 -20.754464 -20.754464 0.0054231256 0.0036710649 0.011010811 0.001587501 -20.754464 0 54600 -20.754464 -20.754464 0.0095025736 0.0099659078 0.0099801452 0.0085616677 -20.754464 0 54700 -20.754464 -20.754464 -0.0012071567 -0.0039046147 -0.0030521094 0.003335254 -20.754464 0 54800 -20.754464 -20.754464 0.00028128242 -0.00076267832 -0.00049959455 0.0021061201 -20.754464 0 54855 -20.754464 -20.754464 0.00068044162 -0.00022531614 0.00078252388 0.0014841171 -20.754464 0 Loop time of 1.44528 on 1 procs for 479 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7544603694 -20.7544639876 -20.7544639876 Force two-norm initial, final = 0.0160888 2.22224e-06 Force max component initial, final = 0.00986567 1.88713e-06 Final line search alpha, max atom move = 1 1.88713e-06 Iterations, force evaluations = 479 955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2883 | 1.2883 | 1.2883 | 0.0 | 89.14 Neigh | 0.001847 | 0.001847 | 0.001847 | 0.0 | 0.13 Comm | 0.024781 | 0.024781 | 0.024781 | 0.0 | 1.71 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.04 Other | | 0.1297 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54362 ave 54362 max 54362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54362 Ave neighs/atom = 468.638 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 : 54855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54855 -20.755057 -20.755057 -2.2943971 6.971387 -7.7802937 -6.0742845 -20.755057 0 54900 -20.75506 -20.75506 -0.05272173 -0.1709005 0.061190637 -0.04845533 -20.75506 0 55000 -20.75506 -20.75506 -0.047786458 0.040432962 -0.13965424 -0.044138096 -20.75506 0 55100 -20.75506 -20.75506 0.037139342 0.0072084887 0.044039522 0.060170015 -20.75506 0 55200 -20.75506 -20.75506 -0.0030408935 0.017137116 -0.021496215 -0.0047635818 -20.75506 0 55300 -20.75506 -20.75506 -2.1741752e-06 -0.00010128282 0.00013104433 -3.6284031e-05 -20.75506 0 55400 -20.75506 -20.75506 -3.0425641e-06 -1.3018675e-05 5.1929188e-06 -1.3019356e-06 -20.75506 0 55495 -20.75506 -20.75506 -1.337796e-06 -1.7364031e-06 -6.4782847e-07 -1.6291565e-06 -20.75506 0 Loop time of 1.90488 on 1 procs for 640 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7550574847 -20.7550603929 -20.7550603929 Force two-norm initial, final = 0.0155469 3.16496e-09 Force max component initial, final = 0.00989276 2.20772e-09 Final line search alpha, max atom move = 1 2.20772e-09 Iterations, force evaluations = 640 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5845 | 1.5845 | 1.5845 | 0.0 | 83.18 Neigh | 0.014734 | 0.014734 | 0.014734 | 0.0 | 0.77 Comm | 0.050128 | 0.050128 | 0.050128 | 0.0 | 2.63 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.04 Other | | 0.2547 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54362 ave 54362 max 54362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54362 Ave neighs/atom = 468.638 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 : 55495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55495 -20.755556 -20.755556 -1.9154622 7.1138684 -7.7853909 -5.0748642 -20.755556 0 55500 -20.755558 -20.755558 -1.5447098 -0.38815676 -3.1069827 -1.13899 -20.755558 0 55600 -20.755558 -20.755558 0.040068434 0.15899317 0.074840239 -0.1136281 -20.755558 0 55700 -20.755558 -20.755558 7.8215458e-05 7.2341592e-05 -5.5778192e-05 0.00021808297 -20.755558 0 55800 -20.755558 -20.755558 -0.00015648927 -0.00022359282 -0.00014497766 -0.00010089733 -20.755558 0 55900 -20.755558 -20.755558 -5.6880134e-06 -1.5438508e-06 1.6977059e-05 -3.2497249e-05 -20.755558 0 56000 -20.755558 -20.755558 -6.0552771e-08 -3.0059699e-08 -6.3743235e-08 -8.785538e-08 -20.755558 0 56100 -20.755558 -20.755558 -7.3062854e-09 -3.2383524e-08 -1.673177e-09 1.2137845e-08 -20.755558 0 56179 -20.755558 -20.755558 -5.4113173e-10 1.4136537e-09 -8.7650274e-10 -2.1605462e-09 -20.755558 0 Loop time of 1.01265 on 1 procs for 684 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 = -20.7555562401 -20.755558488 -20.755558488 Force two-norm initial, final = 0.0150184 3.51317e-12 Force max component initial, final = 0.00989907 2.74713e-12 Final line search alpha, max atom move = 1 2.74713e-12 Iterations, force evaluations = 684 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87077 | 0.87077 | 0.87077 | 0.0 | 85.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0366 | 0.0366 | 0.0366 | 0.0 | 3.61 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.08 Other | | 0.1043 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54362 ave 54362 max 54362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54362 Ave neighs/atom = 468.638 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 : 56179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56179 -20.755948 -20.755948 -1.5048844 7.2465776 -7.7707291 -3.9905018 -20.755948 0 56200 -20.75595 -20.75595 -0.051350096 -0.4044371 0.63738422 -0.38699741 -20.75595 0 56300 -20.75595 -20.75595 -0.0032521813 -0.087948961 0.128928 -0.05073558 -20.75595 0 56400 -20.75595 -20.75595 -0.00097658852 0.004412245 0.0022112169 -0.0095532275 -20.75595 0 56428 -20.75595 -20.75595 0.0022589343 0.0082589966 -0.0010598091 -0.0004223847 -20.75595 0 Loop time of 0.611274 on 1 procs for 249 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.755948443 -20.7559501141 -20.7559501141 Force two-norm initial, final = 0.0145278 1.09094e-05 Force max component initial, final = 0.00988028 1.05005e-05 Final line search alpha, max atom move = 1 1.05005e-05 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53272 | 0.53272 | 0.53272 | 0.0 | 87.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012728 | 0.012728 | 0.012728 | 0.0 | 2.08 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.04 Other | | 0.06547 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 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 : 56428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56428 -20.756226 -20.756226 -1.0620065 7.3765796 -7.7376371 -2.824962 -20.756226 0 56500 -20.756227 -20.756227 -0.026836483 0.067939305 -0.038174447 -0.11027431 -20.756227 0 56600 -20.756227 -20.756227 -0.002182172 -0.0012502596 -0.0076787101 0.0023824537 -20.756227 0 56628 -20.756227 -20.756227 0.00052198157 0.00063628409 0.00048852935 0.00044113128 -20.756227 0 Loop time of 0.293472 on 1 procs for 200 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 = -20.756226168 -20.7562273793 -20.7562273793 Force two-norm initial, final = 0.0141212 1.48585e-06 Force max component initial, final = 0.00983809 8.08966e-07 Final line search alpha, max atom move = 1 8.08966e-07 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25259 | 0.25259 | 0.25259 | 0.0 | 86.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010298 | 0.010298 | 0.010298 | 0.0 | 3.51 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.07 Other | | 0.03029 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54410 ave 54410 max 54410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54410 Ave neighs/atom = 469.052 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 : 56628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56628 -20.756382 -20.756382 -0.59440378 7.4781932 -7.682012 -1.5793926 -20.756382 0 56700 -20.756383 -20.756383 -0.010362576 -0.0011520484 -0.0091717234 -0.020763956 -20.756383 0 56800 -20.756383 -20.756383 -0.011097573 -0.015320639 -0.011601904 -0.0063701749 -20.756383 0 56900 -20.756383 -20.756383 -7.2374982e-05 -6.7078128e-05 4.5234924e-05 -0.00019528174 -20.756383 0 57000 -20.756383 -20.756383 -1.0447505e-05 -7.6586742e-06 -4.1903469e-06 -1.9493494e-05 -20.756383 0 57100 -20.756383 -20.756383 -1.8903252e-06 -1.1145096e-06 -2.8019602e-06 -1.7545058e-06 -20.756383 0 57187 -20.756383 -20.756383 -3.6099802e-09 -2.8493629e-08 -3.3428377e-08 5.1092066e-08 -20.756383 0 Loop time of 0.92488 on 1 procs for 559 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7563818673 -20.7563827739 -20.7563827739 Force two-norm initial, final = 0.0138166 1.10229e-10 Force max component initial, final = 0.00976729 6.49611e-11 Final line search alpha, max atom move = 1 6.49611e-11 Iterations, force evaluations = 559 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79051 | 0.79051 | 0.79051 | 0.0 | 85.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0276 | 0.0276 | 0.0276 | 0.0 | 2.98 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.06 Other | | 0.1061 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54410 ave 54410 max 54410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54410 Ave neighs/atom = 469.052 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 : 57187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57187 -20.756409 -20.756409 -0.098635805 7.5728454 -7.6083815 -0.26037132 -20.756409 0 57200 -20.756409 -20.756409 0.0020057896 0.030662726 -0.0011543544 -0.023491003 -20.756409 0 57300 -20.756409 -20.756409 -0.012878553 -0.046255469 -0.0071508303 0.014770641 -20.756409 0 57400 -20.756409 -20.756409 -5.6701442e-05 -0.0002844351 0.0019817836 -0.0018674528 -20.756409 0 57500 -20.756409 -20.756409 2.0655364e-05 -0.0001908449 0.00028414489 -3.1333895e-05 -20.756409 0 57542 -20.756409 -20.756409 -1.0218765e-08 -1.5730914e-07 6.5360025e-08 6.1292818e-08 -20.756409 0 Loop time of 0.509229 on 1 procs for 355 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 = -20.7564085003 -20.7564092904 -20.7564092904 Force two-norm initial, final = 0.0136819 9.02749e-09 Force max component initial, final = 0.00967363 1.81396e-09 Final line search alpha, max atom move = 0.5 9.06981e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43979 | 0.43979 | 0.43979 | 0.0 | 86.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017511 | 0.017511 | 0.017511 | 0.0 | 3.44 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.07 Other | | 0.05148 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54409 ave 54409 max 54409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54409 Ave neighs/atom = 469.043 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 : 57542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57542 -20.756343 -20.756343 0.25667056 -7.5501378 7.6407867 0.67936278 -20.756343 0 57600 -20.756343 -20.756343 0.039355071 0.035901872 0.045980568 0.036182773 -20.756343 0 57700 -20.756343 -20.756343 -0.012867869 -0.033487599 -0.026812912 0.021696904 -20.756343 0 57800 -20.756343 -20.756343 0.00068468808 0.00059722563 0.0023309707 -0.00087413213 -20.756343 0 57900 -20.756343 -20.756343 -0.00044383845 0.0016796825 -0.0044824578 0.0014712599 -20.756343 0 57929 -20.756343 -20.756343 0.0007191724 0.0014320739 0.00035381445 0.00037162884 -20.756343 0 Loop time of 0.65349 on 1 procs for 387 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7563425665 -20.7563433698 -20.7563433698 Force two-norm initial, final = 0.0137153 1.9387e-06 Force max component initial, final = 0.00971482 1.82089e-06 Final line search alpha, max atom move = 1 1.82089e-06 Iterations, force evaluations = 387 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57737 | 0.57737 | 0.57737 | 0.0 | 88.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019362 | 0.019362 | 0.019362 | 0.0 | 2.96 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.06 Other | | 0.05627 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54409 ave 54409 max 54409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54409 Ave neighs/atom = 469.043 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 : 57929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57929 -20.75615 -20.75615 0.74697259 -7.4613412 7.7225357 1.9797233 -20.75615 0 58000 -20.756151 -20.756151 0.10493306 -0.0021355556 0.050168094 0.26676665 -20.756151 0 58100 -20.756151 -20.756151 0.010941752 0.018276801 0.009594547 0.0049539087 -20.756151 0 58200 -20.756151 -20.756151 0.00095429565 0.0010188515 -0.00023610109 0.0020801365 -20.756151 0 58284 -20.756151 -20.756151 -3.5851544e-07 1.2396078e-05 -2.1733793e-05 8.2621686e-06 -20.756151 0 Loop time of 0.597927 on 1 procs for 355 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7561497205 -20.756150703 -20.756150703 Force two-norm initial, final = 0.0139279 4.01585e-07 Force max component initial, final = 0.00981878 8.36037e-08 Final line search alpha, max atom move = 0.5 4.18018e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5036 | 0.5036 | 0.5036 | 0.0 | 84.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018161 | 0.018161 | 0.018161 | 0.0 | 3.04 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.01 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.06 Other | | 0.07572 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54386 ave 54386 max 54386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54386 Ave neighs/atom = 468.845 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 : 58284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58284 -20.755837 -20.755837 1.2096001 -7.3607369 7.7829474 3.2065897 -20.755837 0 58300 -20.755838 -20.755838 -0.040652003 -0.022519369 -0.0023294033 -0.097107238 -20.755838 0 58400 -20.755838 -20.755838 0.013823225 0.0064921719 0.014619088 0.020358415 -20.755838 0 58500 -20.755838 -20.755838 -0.006461581 -0.0057804573 0.0054614977 -0.019065783 -20.755838 0 58600 -20.755838 -20.755838 -0.00014125071 0.00076444937 -0.004017518 0.0028293165 -20.755838 0 58639 -20.755838 -20.755838 -2.103207e-06 1.7210454e-05 -6.4656863e-05 4.1136788e-05 -20.755838 0 Loop time of 0.530306 on 1 procs for 355 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 = -20.7558371183 -20.7558384594 -20.7558384594 Force two-norm initial, final = 0.0142899 6.94863e-07 Force max component initial, final = 0.00989565 1.70009e-07 Final line search alpha, max atom move = 0.5 8.50046e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4568 | 0.4568 | 0.4568 | 0.0 | 86.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018453 | 0.018453 | 0.018453 | 0.0 | 3.48 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.07 Other | | 0.05461 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54369 ave 54369 max 54369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54369 Ave neighs/atom = 468.698 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 : 58639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58639 -20.755412 -20.755412 1.6448217 -7.2455043 7.8231764 4.356793 -20.755412 0 58700 -20.755414 -20.755414 -0.10664879 -0.16706176 -0.043548234 -0.10933638 -20.755414 0 58800 -20.755414 -20.755414 -0.0099891485 0.0023689073 -0.025090002 -0.0072463504 -20.755414 0 58900 -20.755414 -20.755414 -0.00031104378 -0.00079050661 0.00024761209 -0.00039023682 -20.755414 0 59000 -20.755414 -20.755414 1.3997111e-05 -0.00016502287 -8.2867837e-05 0.00028988204 -20.755414 0 59100 -20.755414 -20.755414 -1.4494026e-05 1.1833904e-05 1.7399752e-05 -7.2715734e-05 -20.755414 0 59139 -20.755414 -20.755414 1.7298871e-07 6.5110143e-06 5.6887974e-06 -1.1680846e-05 -20.755414 0 Loop time of 0.844755 on 1 procs for 500 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7554124311 -20.7554142735 -20.7554142735 Force two-norm initial, final = 0.0147552 1.93116e-08 Force max component initial, final = 0.00994689 1.48517e-08 Final line search alpha, max atom move = 1 1.48517e-08 Iterations, force evaluations = 500 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74075 | 0.74075 | 0.74075 | 0.0 | 87.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026127 | 0.026127 | 0.026127 | 0.0 | 3.09 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.06 Other | | 0.07725 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54361 ave 54361 max 54361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54361 Ave neighs/atom = 468.629 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 : 59139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59139 -20.754884 -20.754884 2.0504763 -7.1185379 7.8433062 5.4266606 -20.754884 0 59200 -20.754886 -20.754886 0.097070105 0.14760827 0.037727552 0.1058745 -20.754886 0 59300 -20.754886 -20.754886 -0.00815676 0.021456925 0.0031078363 -0.049035041 -20.754886 0 59400 -20.754886 -20.754886 -0.0027813753 0.0015520294 0.0068853944 -0.01678155 -20.754886 0 59426 -20.754886 -20.754886 0.0048979627 0.0072553628 0.0039926114 0.0034459139 -20.754886 0 Loop time of 0.413638 on 1 procs for 287 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 = -20.7548836737 -20.7548861267 -20.7548861267 Force two-norm initial, final = 0.0152843 1.15469e-05 Force max component initial, final = 0.0099726 9.22561e-06 Final line search alpha, max atom move = 1 9.22561e-06 Iterations, force evaluations = 287 573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35631 | 0.35631 | 0.35631 | 0.0 | 86.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014531 | 0.014531 | 0.014531 | 0.0 | 3.51 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.07 Other | | 0.04245 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54361 ave 54361 max 54361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54361 Ave neighs/atom = 468.629 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 : 59426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59426 -20.754259 -20.754259 2.4303998 -6.9739371 7.8475637 6.4175729 -20.754259 0 59500 -20.754262 -20.754262 0.10102445 -0.093410697 0.24474965 0.1517344 -20.754262 0 59600 -20.754262 -20.754262 -0.0055752695 -0.018708201 -0.0051828885 0.0071652807 -20.754262 0 59700 -20.754262 -20.754262 -0.0010272948 -0.00029593337 -0.0027160227 -6.9928206e-05 -20.754262 0 59800 -20.754262 -20.754262 -0.00032962356 -0.00020612226 8.2503589e-05 -0.00086525202 -20.754262 0 59900 -20.754262 -20.754262 -7.1349991e-05 -3.1709298e-05 -6.9880897e-05 -0.00011245978 -20.754262 0 60000 -20.754262 -20.754262 -2.2600203e-05 -2.4737727e-05 -1.9415917e-05 -2.3646966e-05 -20.754262 0 60100 -20.754262 -20.754262 -4.2428625e-06 -5.1295075e-06 -5.2831907e-06 -2.3158894e-06 -20.754262 0 60193 -20.754262 -20.754262 -1.8841515e-06 -2.3803066e-06 -1.4055034e-06 -1.8666445e-06 -20.754262 0 Loop time of 1.50991 on 1 procs for 767 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7542590995 -20.7542622331 -20.7542622331 Force two-norm initial, final = 0.0158425 4.26224e-09 Force max component initial, final = 0.00997817 3.02675e-09 Final line search alpha, max atom move = 1 3.02675e-09 Iterations, force evaluations = 767 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2857 | 1.2857 | 1.2857 | 0.0 | 85.15 Neigh | 0.0027118 | 0.0027118 | 0.0027118 | 0.0 | 0.18 Comm | 0.038841 | 0.038841 | 0.038841 | 0.0 | 2.57 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.05 Other | | 0.1817 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54369 ave 54369 max 54369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54369 Ave neighs/atom = 468.698 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 : 60193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60193 -20.753547 -20.753547 2.769299 -6.8349636 7.8248335 7.318027 -20.753547 0 60200 -20.75355 -20.75355 -0.15124147 -0.061396952 -0.32608373 -0.066243723 -20.75355 0 60300 -20.753551 -20.753551 0.053963199 -0.15493666 0.35205082 -0.035224562 -20.753551 0 60400 -20.753551 -20.753551 0.018412871 0.0073689411 0.13321314 -0.085343474 -20.753551 0 60500 -20.753551 -20.753551 0.011568288 -0.017151924 0.01745301 0.034403779 -20.753551 0 60600 -20.753551 -20.753551 0.0066233884 0.0066243831 0.0037567955 0.0094889866 -20.753551 0 60700 -20.753551 -20.753551 0.0013209636 0.0027021466 0.0010585976 0.00020214662 -20.753551 0 60800 -20.753551 -20.753551 0.0012765941 0.003188601 0.0018283303 -0.0011871491 -20.753551 0 60900 -20.753551 -20.753551 -0.00015633409 -0.0001556964 -0.00015676998 -0.00015653589 -20.753551 0 61000 -20.753551 -20.753551 0.00026814392 0.00029376977 0.00018171134 0.00032895064 -20.753551 0 61100 -20.753551 -20.753551 2.4895057e-05 0.00017370335 3.5417638e-05 -0.00013443582 -20.753551 0 61198 -20.753551 -20.753551 0.00010775171 0.00016686224 0.0002112357 -5.4842807e-05 -20.753551 0 Loop time of 2.35597 on 1 procs for 1005 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7535470694 -20.7535509327 -20.7535509327 Force two-norm initial, final = 0.0164011 3.76173e-07 Force max component initial, final = 0.00994945 2.68587e-07 Final line search alpha, max atom move = 1 2.68587e-07 Iterations, force evaluations = 1005 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9705 | 1.9705 | 1.9705 | 0.0 | 83.64 Neigh | 0.0022991 | 0.0022991 | 0.0022991 | 0.0 | 0.10 Comm | 0.052579 | 0.052579 | 0.052579 | 0.0 | 2.23 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0022538 | 0.0022538 | 0.0022538 | 0.0 | 0.10 Other | | 0.3281 | | | 13.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54377 ave 54377 max 54377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54377 Ave neighs/atom = 468.767 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 : 61198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61198 -20.752756 -20.752756 3.0816717 -6.6808791 7.787952 8.1379423 -20.752756 0 61200 -20.752757 -20.752757 -0.13553203 1.276751 -0.29625312 -1.3870939 -20.752757 0 61300 -20.752761 -20.752761 0.11978817 0.18173637 -0.037709894 0.21533804 -20.752761 0 61400 -20.752761 -20.752761 0.034024583 0.097978841 -0.016806742 0.020901649 -20.752761 0 61500 -20.752761 -20.752761 0.0077770874 0.020858458 0.041376496 -0.038903692 -20.752761 0 61600 -20.752761 -20.752761 0.0010967939 0.00020452242 0.0011002572 0.001985602 -20.752761 0 61700 -20.752761 -20.752761 0.00065696066 0.00061956839 0.00065306992 0.00069824367 -20.752761 0 61800 -20.752761 -20.752761 3.1487175e-05 5.8265294e-05 2.7037395e-05 9.1588347e-06 -20.752761 0 61900 -20.752761 -20.752761 1.0554469e-06 4.6173634e-07 3.4597725e-06 -7.5516805e-07 -20.752761 0 62000 -20.752761 -20.752761 1.2503049e-06 1.7673748e-06 -6.1442486e-07 2.5979647e-06 -20.752761 0 62100 -20.752761 -20.752761 5.6973923e-09 7.2413736e-09 -2.2101849e-09 1.2060988e-08 -20.752761 0 Loop time of 1.77622 on 1 procs for 902 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7527559904 -20.7527605943 -20.7527605943 Force two-norm initial, final = 0.0169387 1.83082e-11 Force max component initial, final = 0.0103478 1.5336e-11 Final line search alpha, max atom move = 1 1.5336e-11 Iterations, force evaluations = 902 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5287 | 1.5287 | 1.5287 | 0.0 | 86.07 Neigh | 0.015015 | 0.015015 | 0.015015 | 0.0 | 0.85 Comm | 0.044844 | 0.044844 | 0.044844 | 0.0 | 2.52 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.05 Other | | 0.1865 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54385 ave 54385 max 54385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54385 Ave neighs/atom = 468.836 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 : 62100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62100 -20.751895 -20.751895 3.4935583 -6.310649 7.7405485 9.0507755 -20.751895 0 62200 -20.7519 -20.7519 0.27428261 0.27909182 0.062849673 0.48090633 -20.7519 0 62300 -20.7519 -20.7519 0.005463321 0.0053324676 0.017226723 -0.0061692271 -20.7519 0 62400 -20.7519 -20.7519 0.0043023937 0.00842358 2.4452564e-05 0.0044591486 -20.7519 0 62470 -20.7519 -20.7519 -4.3860438e-06 -6.1546398e-06 -5.840604e-06 -1.1628876e-06 -20.7519 0 Loop time of 0.850642 on 1 procs for 370 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.751894723 -20.7519001238 -20.7519001238 Force two-norm initial, final = 0.0174677 3.19874e-08 Force max component initial, final = 0.0115088 7.82664e-09 Final line search alpha, max atom move = 0.5 3.91332e-09 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71451 | 0.71451 | 0.71451 | 0.0 | 84.00 Neigh | 0.020878 | 0.020878 | 0.020878 | 0.0 | 2.45 Comm | 0.035224 | 0.035224 | 0.035224 | 0.0 | 4.14 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.05 Other | | 0.07953 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54386 ave 54386 max 54386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54386 Ave neighs/atom = 468.845 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 : 62470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62470 -20.750971 -20.750971 3.7427003 -6.0464031 7.7278703 9.5466336 -20.750971 0 62500 -20.750977 -20.750977 -0.062172552 0.53277644 -0.29645599 -0.42283811 -20.750977 0 62600 -20.750977 -20.750977 0.40557168 0.13875895 0.53621694 0.54173914 -20.750977 0 62700 -20.750977 -20.750977 -0.034613737 -0.016600943 -0.017962331 -0.069277935 -20.750977 0 62800 -20.750977 -20.750977 0.00037657687 -0.0095976819 -0.0088616381 0.019589051 -20.750977 0 62900 -20.750977 -20.750977 0.00019635597 0.0025409823 0.001174797 -0.0031267114 -20.750977 0 63000 -20.750977 -20.750977 -0.00067177912 0.00027550659 -0.00022684911 -0.0020639948 -20.750977 0 63100 -20.750977 -20.750977 -0.00010159445 7.3931738e-05 -0.00027152302 -0.00010719207 -20.750977 0 63176 -20.750977 -20.750977 -1.0493463e-06 -5.6255533e-06 4.1733237e-06 -1.6958093e-06 -20.750977 0 Loop time of 1.52 on 1 procs for 706 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7509712567 -20.7509773019 -20.7509773019 Force two-norm initial, final = 0.017778 2.06993e-08 Force max component initial, final = 0.0121396 7.15401e-09 Final line search alpha, max atom move = 0.5 3.577e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3036 | 1.3036 | 1.3036 | 0.0 | 85.76 Neigh | 0.0055633 | 0.0055633 | 0.0055633 | 0.0 | 0.37 Comm | 0.035288 | 0.035288 | 0.035288 | 0.0 | 2.32 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.05 Other | | 0.1747 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54366 ave 54366 max 54366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54366 Ave neighs/atom = 468.672 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 : 63176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63176 -20.749994 -20.749994 3.8289407 -6.1879798 7.5743089 10.100493 -20.749994 0 63200 -20.75 -20.75 -1.1621949 -2.0384255 -1.9024382 0.45427886 -20.75 0 63300 -20.75 -20.75 -0.1511452 -0.15732919 -0.037063849 -0.25904255 -20.75 0 63400 -20.75 -20.75 0.071570962 0.14702508 -0.0085403699 0.076228176 -20.75 0 63500 -20.75 -20.75 -0.012395556 -0.023161441 -0.0080291643 -0.0059960635 -20.75 0 63600 -20.75 -20.75 0.0023253597 -0.00024835994 0.0044896581 0.0027347808 -20.75 0 63700 -20.75 -20.75 -0.00085864972 -0.00011153996 0.00064176624 -0.0031061754 -20.75 0 63800 -20.75 -20.75 1.6342526e-05 0.001066058 -0.0010698255 5.2795059e-05 -20.75 0 63882 -20.75 -20.75 -1.1004899e-06 -2.558293e-06 -2.8546382e-06 2.1114613e-06 -20.75 0 Loop time of 1.556 on 1 procs for 706 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7499937781 -20.7500004598 -20.7500004598 Force two-norm initial, final = 0.0182793 1.78185e-07 Force max component initial, final = 0.0128443 4.25303e-08 Final line search alpha, max atom move = 0.5 2.12652e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2695 | 1.2695 | 1.2695 | 0.0 | 81.59 Neigh | 0.012365 | 0.012365 | 0.012365 | 0.0 | 0.79 Comm | 0.080463 | 0.080463 | 0.080463 | 0.0 | 5.17 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.0091214 | 0.0091214 | 0.0091214 | 0.0 | 0.59 Other | | 0.1844 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54366 ave 54366 max 54366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54366 Ave neighs/atom = 468.672 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 : 63882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63882 -20.748969 -20.748969 4.0184434 -6.0148631 7.4736007 10.596593 -20.748969 0 63900 -20.748976 -20.748976 1.5669517 3.2086283 2.3931095 -0.90088253 -20.748976 0 64000 -20.748977 -20.748977 -0.049599818 -0.22701843 0.30068893 -0.22246995 -20.748977 0 64100 -20.748977 -20.748977 -0.042550025 -0.05117099 -0.11390727 0.037428189 -20.748977 0 64200 -20.748977 -20.748977 0.0050176826 0.014653081 0.0048389483 -0.0044389815 -20.748977 0 64300 -20.748977 -20.748977 0.0032060065 -0.0010755579 0.00058132592 0.010112252 -20.748977 0 64400 -20.748977 -20.748977 0.0012789691 0.0011782792 0.001210718 0.0014479101 -20.748977 0 64500 -20.748977 -20.748977 0.00034695559 0.00073318732 0.00058851278 -0.00028083334 -20.748977 0 64600 -20.748977 -20.748977 -4.7605988e-05 -0.00012278602 -9.2465181e-05 7.2433239e-05 -20.748977 0 64629 -20.748977 -20.748977 -6.7493507e-05 -0.00021593549 -0.0002184127 0.00023186766 -20.748977 0 Loop time of 1.07457 on 1 procs for 747 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 = -20.7489694891 -20.7489767584 -20.7489767584 Force two-norm initial, final = 0.0186084 4.97645e-07 Force max component initial, final = 0.0134755 2.9486e-07 Final line search alpha, max atom move = 1 2.9486e-07 Iterations, force evaluations = 747 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9203 | 0.9203 | 0.9203 | 0.0 | 85.64 Neigh | 0.0063648 | 0.0063648 | 0.0063648 | 0.0 | 0.59 Comm | 0.038199 | 0.038199 | 0.038199 | 0.0 | 3.55 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.07 Other | | 0.1088 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54366 ave 54366 max 54366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54366 Ave neighs/atom = 468.672 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 : 64629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64629 -20.747906 -20.747906 4.1791891 -5.8395291 7.3594189 11.017677 -20.747906 0 64700 -20.747913 -20.747913 -0.077309975 0.28512029 -0.18489871 -0.3321515 -20.747913 0 64800 -20.747914 -20.747914 0.084777547 0.080909092 0.14513518 0.028288366 -20.747914 0 64900 -20.747914 -20.747914 -0.0059892365 -0.014620661 0.0024350526 -0.005782101 -20.747914 0 65000 -20.747914 -20.747914 0.00076543119 0.0014030002 -0.0012494689 0.0021427622 -20.747914 0 65100 -20.747914 -20.747914 0.0002440924 -0.0012490053 0.00079664208 0.0011846404 -20.747914 0 65200 -20.747914 -20.747914 1.6823565e-06 -4.134268e-07 4.4028111e-06 1.0576851e-06 -20.747914 0 65254 -20.747914 -20.747914 1.0507569e-06 1.1020556e-06 8.9766289e-07 1.1525522e-06 -20.747914 0 Loop time of 1.56291 on 1 procs for 625 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7479058417 -20.7479136368 -20.7479136368 Force two-norm initial, final = 0.0188713 3.40522e-09 Force max component initial, final = 0.0140114 1.46572e-09 Final line search alpha, max atom move = 1 1.46572e-09 Iterations, force evaluations = 625 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2744 | 1.2744 | 1.2744 | 0.0 | 81.54 Neigh | 0.005939 | 0.005939 | 0.005939 | 0.0 | 0.38 Comm | 0.071911 | 0.071911 | 0.071911 | 0.0 | 4.60 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.04 Other | | 0.2099 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54366 ave 54366 max 54366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54366 Ave neighs/atom = 468.672 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 : 65254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65254 -20.746811 -20.746811 4.7061849 -5.1822595 7.4224814 11.878333 -20.746811 0 65300 -20.746819 -20.746819 1.2110296 1.556693 1.8250138 0.25138208 -20.746819 0 65400 -20.74682 -20.74682 0.088181047 -0.09964974 0.27913081 0.085062072 -20.74682 0 65500 -20.74682 -20.74682 -0.0050541186 -0.033888455 -0.034415593 0.053141693 -20.74682 0 65600 -20.74682 -20.74682 -0.012070119 0.012941159 -0.031605964 -0.017545551 -20.74682 0 65700 -20.74682 -20.74682 0.0029846886 0.010688914 0.0035955739 -0.0053304217 -20.74682 0 65800 -20.74682 -20.74682 0.00093929299 -0.0016886701 0.0038708134 0.00063573567 -20.74682 0 65900 -20.74682 -20.74682 0.0010341731 0.00010750369 -0.0010128043 0.0040078199 -20.74682 0 66000 -20.74682 -20.74682 -0.0001782453 -0.0044456029 0.00086382734 0.0030470397 -20.74682 0 66100 -20.74682 -20.74682 1.7024819e-06 -4.6599329e-06 1.2873207e-05 -3.105828e-06 -20.74682 0 66200 -20.74682 -20.74682 -8.2666581e-08 -1.0641398e-07 -7.4796322e-08 -6.6789441e-08 -20.74682 0 66300 -20.74682 -20.74682 9.9198167e-09 3.0241438e-09 1.5098774e-08 1.1636532e-08 -20.74682 0 66400 -20.74682 -20.74682 3.5103593e-08 2.0326741e-08 2.589542e-08 5.9088618e-08 -20.74682 0 66462 -20.74682 -20.74682 1.0012275e-08 1.7011834e-08 1.5096477e-08 -2.0714865e-09 -20.74682 0 Loop time of 2.17326 on 1 procs for 1208 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7468113598 -20.7468198093 -20.7468198093 Force two-norm initial, final = 0.0194715 3.05571e-11 Force max component initial, final = 0.0151065 2.16366e-11 Final line search alpha, max atom move = 1 2.16366e-11 Iterations, force evaluations = 1208 2413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8592 | 1.8592 | 1.8592 | 0.0 | 85.55 Neigh | 0.0067468 | 0.0067468 | 0.0067468 | 0.0 | 0.31 Comm | 0.077031 | 0.077031 | 0.077031 | 0.0 | 3.54 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.02 Modify | 0.0013323 | 0.0013323 | 0.0013323 | 0.0 | 0.06 Other | | 0.2286 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54367 ave 54367 max 54367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54367 Ave neighs/atom = 468.681 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 : 66462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66462 -20.745692 -20.745692 4.4154081 -5.48482 7.0914829 11.639561 -20.745692 0 66500 -20.7457 -20.7457 0.7051393 1.0191321 1.6092923 -0.51300654 -20.7457 0 66600 -20.745701 -20.745701 -0.37285812 -0.13989633 -0.30970042 -0.6689776 -20.745701 0 66700 -20.745701 -20.745701 -0.050531192 -0.017716602 -0.068356498 -0.065520475 -20.745701 0 66800 -20.745701 -20.745701 -0.0094794209 0.025406855 -0.042136698 -0.01170842 -20.745701 0 66900 -20.745701 -20.745701 -0.00043199684 0.00031310231 -0.0011339469 -0.00047514597 -20.745701 0 67000 -20.745701 -20.745701 -1.2086538e-05 2.0618529e-05 -5.8889361e-05 2.0112168e-06 -20.745701 0 67100 -20.745701 -20.745701 1.249264e-05 9.7789276e-06 6.596027e-06 2.1102965e-05 -20.745701 0 67107 -20.745701 -20.745701 8.3501769e-06 4.4760352e-06 1.2159589e-05 8.4149063e-06 -20.745701 0 Loop time of 0.947099 on 1 procs for 645 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 = -20.7456923666 -20.7457009361 -20.7457009361 Force two-norm initial, final = 0.0191852 2.34949e-08 Force max component initial, final = 0.0148033 1.54649e-08 Final line search alpha, max atom move = 1 1.54649e-08 Iterations, force evaluations = 645 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80964 | 0.80964 | 0.80964 | 0.0 | 85.49 Neigh | 0.0075214 | 0.0075214 | 0.0075214 | 0.0 | 0.79 Comm | 0.033368 | 0.033368 | 0.033368 | 0.0 | 3.52 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.07 Other | | 0.09579 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54391 ave 54391 max 54391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54391 Ave neighs/atom = 468.888 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 : 67107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67107 -20.744554 -20.744554 4.4973171 -5.3061492 6.9441989 11.853902 -20.744554 0 67200 -20.744563 -20.744563 0.48204547 -0.1304654 0.96776859 0.60883321 -20.744563 0 67300 -20.744563 -20.744563 0.060553324 -0.0099303574 0.068520625 0.1230697 -20.744563 0 67400 -20.744563 -20.744563 0.0054409613 0.0030024685 0.0051924443 0.0081279709 -20.744563 0 67500 -20.744563 -20.744563 0.00086032984 0.0033677937 -0.0034551125 0.0026683083 -20.744563 0 67600 -20.744563 -20.744563 9.3090751e-05 0.0001853896 5.57692e-05 3.8113451e-05 -20.744563 0 67635 -20.744563 -20.744563 -8.6934944e-05 4.8861132e-05 -0.00013390897 -0.000175757 -20.744563 0 Loop time of 1.51658 on 1 procs for 528 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7445540197 -20.7445628575 -20.7445628575 Force two-norm initial, final = 0.0192465 3.17592e-07 Force max component initial, final = 0.0150764 2.23535e-07 Final line search alpha, max atom move = 1 2.23535e-07 Iterations, force evaluations = 528 1055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2586 | 1.2586 | 1.2586 | 0.0 | 82.99 Neigh | 0.0044324 | 0.0044324 | 0.0044324 | 0.0 | 0.29 Comm | 0.1125 | 0.1125 | 0.1125 | 0.0 | 7.42 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.04 Other | | 0.1403 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54391 ave 54391 max 54391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54391 Ave neighs/atom = 468.888 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 : 67635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67635 -20.743403 -20.743403 4.8194172 -5.0286748 6.8467134 12.640213 -20.743403 0 67700 -20.743411 -20.743411 -0.58145071 -0.98156892 -0.25888481 -0.5038984 -20.743411 0 67800 -20.743412 -20.743412 0.1463623 -0.22537141 0.67884791 -0.014389591 -20.743412 0 67900 -20.743412 -20.743412 0.0023159775 -0.008739893 0.019912993 -0.0042251671 -20.743412 0 68000 -20.743412 -20.743412 -0.00013070485 -0.0013005012 0.0009170172 -8.630553e-06 -20.743412 0 68100 -20.743412 -20.743412 0.00058128355 0.00058582662 0.00048079064 0.00067723339 -20.743412 0 68134 -20.743412 -20.743412 0.00036233888 -0.00070561119 0.0015358252 0.00025680265 -20.743412 0 Loop time of 1.5975 on 1 procs for 499 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7434025689 -20.7434119528 -20.7434119528 Force two-norm initial, final = 0.019881 2.22725e-06 Force max component initial, final = 0.0160771 1.95345e-06 Final line search alpha, max atom move = 1 1.95345e-06 Iterations, force evaluations = 499 997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3778 | 1.3778 | 1.3778 | 0.0 | 86.25 Neigh | 0.0087409 | 0.0087409 | 0.0087409 | 0.0 | 0.55 Comm | 0.030888 | 0.030888 | 0.030888 | 0.0 | 1.93 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.03 Other | | 0.1794 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54387 ave 54387 max 54387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54387 Ave neighs/atom = 468.853 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 : 68134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68134 -20.742245 -20.742245 4.7208713 -4.7379129 6.6295955 12.270931 -20.742245 0 68200 -20.742254 -20.742254 0.085664645 0.33403157 -0.96401602 0.88697838 -20.742254 0 68300 -20.742255 -20.742255 0.012158649 0.020043745 -0.12689732 0.14332952 -20.742255 0 68400 -20.742255 -20.742255 0.0019308496 0.00010337536 0.0030470484 0.0026421251 -20.742255 0 68467 -20.742255 -20.742255 0.00049493004 -0.0006001906 0.0080277925 -0.0059428118 -20.742255 0 Loop time of 0.70832 on 1 procs for 333 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7422453538 -20.7422545581 -20.7422545581 Force two-norm initial, final = 0.0192722 1.28437e-05 Force max component initial, final = 0.015608 1.02111e-05 Final line search alpha, max atom move = 1 1.02111e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58691 | 0.58691 | 0.58691 | 0.0 | 82.86 Neigh | 0.0044513 | 0.0044513 | 0.0044513 | 0.0 | 0.63 Comm | 0.018021 | 0.018021 | 0.018021 | 0.0 | 2.54 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.05 Other | | 0.0985 | | | 13.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54379 ave 54379 max 54379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54379 Ave neighs/atom = 468.784 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 : 68467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68467 -20.741086 -20.741086 4.60303 -4.771024 6.4563311 12.123783 -20.741086 0 68500 -20.741094 -20.741094 0.6874826 1.1294582 0.2777193 0.6552703 -20.741094 0 68600 -20.741095 -20.741095 0.69038429 0.86563893 0.5193366 0.68617735 -20.741095 0 68700 -20.741095 -20.741095 0.035071598 0.027994151 0.02260155 0.054619095 -20.741095 0 68800 -20.741095 -20.741095 0.0027037532 0.0024192472 -0.0022958976 0.0079879098 -20.741095 0 68900 -20.741095 -20.741095 6.561447e-05 5.186024e-05 -0.00013543701 0.00028042018 -20.741095 0 69000 -20.741095 -20.741095 4.2194831e-05 6.8831545e-05 2.3899149e-05 3.3853798e-05 -20.741095 0 69100 -20.741095 -20.741095 2.976525e-05 -3.6201067e-05 7.6641933e-05 4.8854884e-05 -20.741095 0 69200 -20.741095 -20.741095 -1.1672847e-05 2.7092847e-06 -8.8872837e-06 -2.8840542e-05 -20.741095 0 69300 -20.741095 -20.741095 -8.2531751e-07 6.2637716e-07 -3.6320322e-07 -2.7391265e-06 -20.741095 0 69400 -20.741095 -20.741095 -1.7437467e-08 1.6538833e-08 -4.0008512e-08 -2.8842722e-08 -20.741095 0 69499 -20.741095 -20.741095 -1.0421285e-08 2.0542594e-09 -1.4475432e-08 -1.8842682e-08 -20.741095 0 Loop time of 2.36492 on 1 procs for 1032 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7410861343 -20.7410952734 -20.7410952734 Force two-norm initial, final = 0.0190383 3.13379e-11 Force max component initial, final = 0.0154214 2.39676e-11 Final line search alpha, max atom move = 1 2.39676e-11 Iterations, force evaluations = 1032 2061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9832 | 1.9832 | 1.9832 | 0.0 | 83.86 Neigh | 0.0055819 | 0.0055819 | 0.0055819 | 0.0 | 0.24 Comm | 0.092975 | 0.092975 | 0.092975 | 0.0 | 3.93 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0011353 | 0.0011353 | 0.0011353 | 0.0 | 0.05 Other | | 0.2817 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54387 ave 54387 max 54387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54387 Ave neighs/atom = 468.853 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 : 69499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69499 -20.73993 -20.73993 4.7296052 -4.4627438 6.4540816 12.197478 -20.73993 0 69500 -20.73993 -20.73993 -3.4245756 -5.0757972 -2.2526234 -2.9453061 -20.73993 0 69600 -20.739939 -20.739939 -0.21066482 -0.55240769 -0.26890582 0.18931905 -20.739939 0 69700 -20.739939 -20.739939 0.022358594 -0.093628193 0.030107168 0.13059681 -20.739939 0 69800 -20.739939 -20.739939 0.0046010057 -0.0050191712 0.0054887173 0.013333471 -20.739939 0 69890 -20.739939 -20.739939 0.0013595038 0.002202302 0.0006676985 0.0012085109 -20.739939 0 Loop time of 0.976314 on 1 procs for 391 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7399296905 -20.7399388452 -20.7399388452 Force two-norm initial, final = 0.0189924 3.43202e-06 Force max component initial, final = 0.0155157 2.80159e-06 Final line search alpha, max atom move = 1 2.80159e-06 Iterations, force evaluations = 391 781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82171 | 0.82171 | 0.82171 | 0.0 | 84.16 Neigh | 0.0079062 | 0.0079062 | 0.0079062 | 0.0 | 0.81 Comm | 0.034841 | 0.034841 | 0.034841 | 0.0 | 3.57 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.05 Other | | 0.1113 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54372 ave 54372 max 54372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54372 Ave neighs/atom = 468.724 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 : 69890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69890 -20.738781 -20.738781 4.5755745 -4.4171421 6.0853464 12.058519 -20.738781 0 69900 -20.738787 -20.738787 -3.2384686 -3.9497534 -0.60554568 -5.1601067 -20.738787 0 70000 -20.73879 -20.73879 0.43206825 0.477022 0.52545987 0.2937229 -20.73879 0 70100 -20.73879 -20.73879 -0.0780972 -0.082857772 -0.090443214 -0.060990612 -20.73879 0 70200 -20.73879 -20.73879 0.010746776 0.0020404704 0.023542821 0.0066570364 -20.73879 0 70300 -20.73879 -20.73879 0.0016896346 0.00011320122 0.0028522464 0.0021034561 -20.73879 0 70400 -20.73879 -20.73879 5.3509802e-05 -0.00036582601 0.00011467078 0.00041168464 -20.73879 0 70500 -20.73879 -20.73879 -3.7900118e-05 -9.6626883e-05 -7.08032e-05 5.3729729e-05 -20.73879 0 70600 -20.73879 -20.73879 7.2285311e-06 -6.7245018e-07 5.9787715e-06 1.6379272e-05 -20.73879 0 70700 -20.73879 -20.73879 -6.8099737e-06 -7.9978453e-06 -4.6345808e-06 -7.797495e-06 -20.73879 0 70737 -20.73879 -20.73879 -1.2310846e-07 -2.0014375e-07 -1.8445836e-08 -1.5073581e-07 -20.73879 0 Loop time of 2.04801 on 1 procs for 847 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7387807818 -20.738789758 -20.738789758 Force two-norm initial, final = 0.0186235 3.43144e-10 Force max component initial, final = 0.0153395 2.54616e-10 Final line search alpha, max atom move = 1 2.54616e-10 Iterations, force evaluations = 847 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7283 | 1.7283 | 1.7283 | 0.0 | 84.39 Neigh | 0.0054173 | 0.0054173 | 0.0054173 | 0.0 | 0.26 Comm | 0.079555 | 0.079555 | 0.079555 | 0.0 | 3.88 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.05 Other | | 0.2335 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54380 ave 54380 max 54380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54380 Ave neighs/atom = 468.793 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 : 70737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70737 -20.737643 -20.737643 4.6663126 -4.1960881 6.1614659 12.03356 -20.737643 0 70800 -20.737652 -20.737652 0.18437538 0.63393018 0.31034403 -0.39114807 -20.737652 0 70900 -20.737652 -20.737652 0.068452938 0.024457274 0.14897676 0.031924776 -20.737652 0 71000 -20.737652 -20.737652 0.0090959844 0.0010351526 0.019243702 0.007009099 -20.737652 0 71100 -20.737652 -20.737652 0.006385785 0.0067447232 0.0065168788 0.0058957531 -20.737652 0 71102 -20.737652 -20.737652 -1.189314e-05 -3.779362e-05 -1.397331e-06 3.5115319e-06 -20.737652 0 Loop time of 1.08943 on 1 procs for 365 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7376432303 -20.7376520905 -20.7376520905 Force two-norm initial, final = 0.018547 9.2084e-07 Force max component initial, final = 0.0153083 2.01134e-07 Final line search alpha, max atom move = 0.5 1.00567e-07 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95725 | 0.95725 | 0.95725 | 0.0 | 87.87 Neigh | 0.012868 | 0.012868 | 0.012868 | 0.0 | 1.18 Comm | 0.019567 | 0.019567 | 0.019567 | 0.0 | 1.80 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.04 Other | | 0.09924 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54372 ave 54372 max 54372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54372 Ave neighs/atom = 468.724 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 : 71102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71102 -20.736522 -20.736522 4.6096709 -3.9751837 5.8189308 11.985266 -20.736522 0 71200 -20.73653 -20.73653 0.12013607 0.061986937 -0.033316671 0.33173794 -20.73653 0 71300 -20.73653 -20.73653 0.010259188 0.0001940093 0.015626533 0.014957023 -20.73653 0 71400 -20.73653 -20.73653 0.014548286 0.0070905903 0.00070862135 0.035845646 -20.73653 0 71500 -20.73653 -20.73653 -0.0014685858 -0.0024744063 -0.0022426223 0.00031127135 -20.73653 0 71600 -20.73653 -20.73653 0.0011382389 0.00096316314 0.0015072984 0.00094425506 -20.73653 0 71688 -20.73653 -20.73653 -4.979861e-05 0.00074006618 -0.00022480089 -0.00066466112 -20.73653 0 Loop time of 1.12344 on 1 procs for 586 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7365215895 -20.736530244 -20.736530244 Force two-norm initial, final = 0.0182234 1.36882e-06 Force max component initial, final = 0.0152474 9.41552e-07 Final line search alpha, max atom move = 1 9.41552e-07 Iterations, force evaluations = 586 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98122 | 0.98122 | 0.98122 | 0.0 | 87.34 Neigh | 0.0045631 | 0.0045631 | 0.0045631 | 0.0 | 0.41 Comm | 0.039928 | 0.039928 | 0.039928 | 0.0 | 3.55 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.05 Other | | 0.09698 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54372 ave 54372 max 54372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54372 Ave neighs/atom = 468.724 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 : 71688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71688 -20.735419 -20.735419 4.407261 -3.9028243 5.503372 11.621235 -20.735419 0 71700 -20.735426 -20.735426 1.1541821 1.6887362 0.54323445 1.2305757 -20.735426 0 71800 -20.735427 -20.735427 0.1594362 -0.38746187 0.56332047 0.30245001 -20.735427 0 71900 -20.735427 -20.735427 4.9405051e-05 0.010986651 -0.021556629 0.010718194 -20.735427 0 72000 -20.735427 -20.735427 -0.0030991501 -0.010047525 0.00056129315 0.00018878095 -20.735427 0 72100 -20.735427 -20.735427 0.0010843651 0.00049915142 0.0030845241 -0.00033058009 -20.735427 0 72104 -20.735427 -20.735427 -0.0011381158 -0.00059498475 -0.0011904752 -0.0016288874 -20.735427 0 Loop time of 0.699043 on 1 procs for 416 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7354188606 -20.7354272093 -20.7354272093 Force two-norm initial, final = 0.0176287 3.29594e-06 Force max component initial, final = 0.0147848 2.0723e-06 Final line search alpha, max atom move = 1 2.0723e-06 Iterations, force evaluations = 416 831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58375 | 0.58375 | 0.58375 | 0.0 | 83.51 Neigh | 0.0036469 | 0.0036469 | 0.0036469 | 0.0 | 0.52 Comm | 0.025978 | 0.025978 | 0.025978 | 0.0 | 3.72 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.06 Other | | 0.08512 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54380 ave 54380 max 54380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54380 Ave neighs/atom = 468.793 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 : 72104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72104 -20.734338 -20.734338 4.3221072 -3.7355458 5.3015874 11.40028 -20.734338 0 72200 -20.734346 -20.734346 -0.6693653 -0.96013449 -0.1930575 -0.85490391 -20.734346 0 72300 -20.734346 -20.734346 -0.012054112 -0.05135646 0.092688865 -0.077494741 -20.734346 0 72400 -20.734346 -20.734346 0.035595775 0.042400946 0.046693289 0.017693091 -20.734346 0 72500 -20.734346 -20.734346 -0.0034799032 -0.0035639127 -0.0028541471 -0.0040216499 -20.734346 0 72600 -20.734346 -20.734346 0.003220083 0.0024605287 0.0022446546 0.0049550657 -20.734346 0 72619 -20.734346 -20.734346 0.0030695085 0.0012804651 0.0023324419 0.0055956184 -20.734346 0 Loop time of 1.03669 on 1 procs for 515 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7343384129 -20.7343464892 -20.7343464892 Force two-norm initial, final = 0.0172115 9.07995e-06 Force max component initial, final = 0.0145043 7.1191e-06 Final line search alpha, max atom move = 1 7.1191e-06 Iterations, force evaluations = 515 1029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88756 | 0.88756 | 0.88756 | 0.0 | 85.62 Neigh | 0.01307 | 0.01307 | 0.01307 | 0.0 | 1.26 Comm | 0.038393 | 0.038393 | 0.038393 | 0.0 | 3.70 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.05 Other | | 0.09704 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54381 ave 54381 max 54381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54381 Ave neighs/atom = 468.802 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 : 72619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72619 -20.733284 -20.733284 4.0969835 -3.7836043 5.102108 10.972447 -20.733284 0 72700 -20.733291 -20.733291 -0.20444642 -0.74383302 -0.0039526367 0.13444639 -20.733291 0 72800 -20.733291 -20.733291 0.0097508036 0.024361036 -0.013812519 0.018703894 -20.733291 0 72900 -20.733291 -20.733291 0.018038873 0.015815595 0.037806622 0.00049440375 -20.733291 0 73000 -20.733291 -20.733291 -0.00013895345 0.00070203718 -0.00065696103 -0.0004619365 -20.733291 0 73100 -20.733291 -20.733291 2.5337047e-07 9.1992521e-05 -1.3548785e-05 -7.7683624e-05 -20.733291 0 73200 -20.733291 -20.733291 1.2514411e-07 2.0502686e-07 4.8473252e-07 -3.1432704e-07 -20.733291 0 73300 -20.733291 -20.733291 5.3000267e-08 -7.1433045e-08 4.1539485e-07 -1.84961e-07 -20.733291 0 73325 -20.733291 -20.733291 -9.9820953e-10 -3.8853409e-10 -4.093677e-09 1.4875825e-09 -20.733291 0 Loop time of 1.14731 on 1 procs for 706 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7332838904 -20.7332914139 -20.7332914139 Force two-norm initial, final = 0.0166476 1.14249e-10 Force max component initial, final = 0.0139604 2.47305e-11 Final line search alpha, max atom move = 0.5 1.23653e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98341 | 0.98341 | 0.98341 | 0.0 | 85.71 Neigh | 0.0040503 | 0.0040503 | 0.0040503 | 0.0 | 0.35 Comm | 0.052606 | 0.052606 | 0.052606 | 0.0 | 4.59 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.07 Other | | 0.1063 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54377 ave 54377 max 54377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54377 Ave neighs/atom = 468.767 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 : 73325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73325 -20.732257 -20.732257 4.1188902 -3.4052166 4.8955953 10.866292 -20.732257 0 73400 -20.732264 -20.732264 0.67360059 0.021000947 1.092681 0.90711983 -20.732264 0 73500 -20.732264 -20.732264 0.017334206 0.065110597 0.038919848 -0.052027828 -20.732264 0 73600 -20.732264 -20.732264 -0.0060830425 -0.0066407529 -0.010785847 -0.00082252797 -20.732264 0 73700 -20.732264 -20.732264 0.00053897314 0.0014828752 0.0055964023 -0.005462358 -20.732264 0 73800 -20.732264 -20.732264 -0.0062475327 -0.0075452919 -0.0046916396 -0.0065056666 -20.732264 0 73900 -20.732264 -20.732264 0.00010050608 -0.0013235418 -2.0833418e-05 0.0016458934 -20.732264 0 74000 -20.732264 -20.732264 0.00046274267 0.00046736798 0.00056874503 0.00035211499 -20.732264 0 74031 -20.732264 -20.732264 -1.1912725e-07 4.4794217e-06 -8.0207872e-06 3.1839838e-06 -20.732264 0 Loop time of 1.16232 on 1 procs for 706 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7322569027 -20.7322641062 -20.7322641062 Force two-norm initial, final = 0.0162735 1.63268e-07 Force max component initial, final = 0.0138258 3.59511e-08 Final line search alpha, max atom move = 0.5 1.79756e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98202 | 0.98202 | 0.98202 | 0.0 | 84.49 Neigh | 0.004215 | 0.004215 | 0.004215 | 0.0 | 0.36 Comm | 0.036967 | 0.036967 | 0.036967 | 0.0 | 3.18 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.06 Other | | 0.1382 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54377 ave 54377 max 54377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54377 Ave neighs/atom = 468.767 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 : 74031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74031 -20.731261 -20.731261 4.3967118 -3.098611 4.7776415 11.511105 -20.731261 0 74100 -20.731268 -20.731268 -0.0092612058 0.37971798 -0.022283729 -0.38521786 -20.731268 0 74200 -20.731268 -20.731268 0.001260532 0.0025111608 0.0057071811 -0.004436746 -20.731268 0 74300 -20.731268 -20.731268 0.00036011937 -0.00037615464 -2.5435364e-05 0.0014819481 -20.731268 0 74317 -20.731268 -20.731268 0.00047184416 -0.0047580048 -0.0051988463 0.011372384 -20.731268 0 Loop time of 0.681104 on 1 procs for 286 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7312605037 -20.7312676984 -20.7312676984 Force two-norm initial, final = 0.0168028 1.73586e-05 Force max component initial, final = 0.0146467 1.44701e-05 Final line search alpha, max atom move = 1 1.44701e-05 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59287 | 0.59287 | 0.59287 | 0.0 | 87.05 Neigh | 0.003664 | 0.003664 | 0.003664 | 0.0 | 0.54 Comm | 0.014542 | 0.014542 | 0.014542 | 0.0 | 2.14 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.05 Other | | 0.06966 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54385 ave 54385 max 54385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54385 Ave neighs/atom = 468.836 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 : 74317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74317 -20.730298 -20.730298 3.8718942 -3.084804 4.4727323 10.227754 -20.730298 0 74400 -20.730304 -20.730304 -0.10036642 -0.086832725 -0.26243354 0.048167005 -20.730304 0 74500 -20.730304 -20.730304 0.015393934 0.0044085229 0.024040334 0.017732943 -20.730304 0 74570 -20.730304 -20.730304 -0.00035801555 -0.0011011915 -0.00079364854 0.00082079339 -20.730304 0 Loop time of 0.596299 on 1 procs for 253 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7302980076 -20.7303043632 -20.7303043632 Force two-norm initial, final = 0.0152111 3.02168e-06 Force max component initial, final = 0.0130143 1.40127e-06 Final line search alpha, max atom move = 1 1.40127e-06 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51203 | 0.51203 | 0.51203 | 0.0 | 85.87 Neigh | 0.0045469 | 0.0045469 | 0.0045469 | 0.0 | 0.76 Comm | 0.013013 | 0.013013 | 0.013013 | 0.0 | 2.18 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.04 Other | | 0.06641 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54385 ave 54385 max 54385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54385 Ave neighs/atom = 468.836 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 : 74570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74570 -20.72937 -20.72937 3.9328665 -2.7091927 4.3272286 10.180564 -20.72937 0 74600 -20.729375 -20.729375 -0.87555937 -1.9782463 -2.0804803 1.4320485 -20.729375 0 74700 -20.729376 -20.729376 -0.019322456 -0.014981166 -0.017284486 -0.025701718 -20.729376 0 74800 -20.729376 -20.729376 0.0091383829 0.013933696 0.013746959 -0.00026550583 -20.729376 0 74900 -20.729376 -20.729376 -5.1274299e-06 -3.9566814e-05 -3.3879801e-05 5.8064325e-05 -20.729376 0 75000 -20.729376 -20.729376 -8.7954271e-07 -1.352072e-06 -4.6132049e-07 -8.2523569e-07 -20.729376 0 75100 -20.729376 -20.729376 -4.8254676e-09 -2.0102483e-09 -7.8519797e-09 -4.6141747e-09 -20.729376 0 75107 -20.729376 -20.729376 -6.2297555e-11 6.1174617e-11 1.5276025e-11 -2.6334331e-10 -20.729376 0 Loop time of 0.833089 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 = -20.7293698867 -20.7293759149 -20.7293759149 Force two-norm initial, final = 0.0149429 8.16365e-13 Force max component initial, final = 0.0129546 3.35099e-13 Final line search alpha, max atom move = 1 3.35099e-13 Iterations, force evaluations = 537 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71047 | 0.71047 | 0.71047 | 0.0 | 85.28 Neigh | 0.0044017 | 0.0044017 | 0.0044017 | 0.0 | 0.53 Comm | 0.029568 | 0.029568 | 0.029568 | 0.0 | 3.55 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.07 Other | | 0.08789 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54393 ave 54393 max 54393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54393 Ave neighs/atom = 468.905 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 : 75107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75107 -20.728479 -20.728479 3.5899411 -2.7669439 4.0583325 9.4784348 -20.728479 0 75200 -20.728485 -20.728485 -0.10425086 -0.059026747 -0.051777968 -0.20194786 -20.728485 0 75300 -20.728485 -20.728485 0.0075666972 0.04338039 -0.017337488 -0.0033428109 -20.728485 0 75400 -20.728485 -20.728485 0.0045520242 0.00050658636 0.010476249 0.0026732369 -20.728485 0 75476 -20.728485 -20.728485 -0.0011363083 -0.00044772045 -0.0032582051 0.00029700056 -20.728485 0 Loop time of 0.569045 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 = -20.7284792713 -20.7284847385 -20.7284847385 Force two-norm initial, final = 0.0140269 4.35251e-06 Force max component initial, final = 0.0120616 4.14624e-06 Final line search alpha, max atom move = 1 4.14624e-06 Iterations, force evaluations = 369 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48322 | 0.48322 | 0.48322 | 0.0 | 84.92 Neigh | 0.0054581 | 0.0054581 | 0.0054581 | 0.0 | 0.96 Comm | 0.020427 | 0.020427 | 0.020427 | 0.0 | 3.59 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.07 Other | | 0.05943 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54409 ave 54409 max 54409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54409 Ave neighs/atom = 469.043 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 : 75476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75476 -20.727626 -20.727626 3.4383301 -2.6123332 3.8447496 9.0825739 -20.727626 0 75500 -20.727631 -20.727631 -0.13440738 -0.6778376 0.116478 0.15813745 -20.727631 0 75600 -20.727631 -20.727631 -0.0064527233 -0.03137667 0.024863664 -0.012845164 -20.727631 0 75700 -20.727631 -20.727631 -0.0016228206 0.0002444253 -0.00080776851 -0.0043051187 -20.727631 0 75800 -20.727631 -20.727631 -0.00016040478 -0.00022755568 -0.00012184529 -0.00013181337 -20.727631 0 75900 -20.727631 -20.727631 2.99535e-07 -5.2513625e-07 1.8607185e-07 1.2376694e-06 -20.727631 0 76000 -20.727631 -20.727631 -4.5341623e-09 -5.3649553e-09 -2.4189357e-09 -5.818596e-09 -20.727631 0 76074 -20.727631 -20.727631 -1.2186179e-09 -1.5755552e-09 -3.6666609e-10 -1.7136324e-09 -20.727631 0 Loop time of 0.892234 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 = -20.7276264253 -20.7276314408 -20.7276314408 Force two-norm initial, final = 0.0134081 3.01534e-12 Force max component initial, final = 0.0115582 2.1807e-12 Final line search alpha, max atom move = 1 2.1807e-12 Iterations, force evaluations = 598 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76257 | 0.76257 | 0.76257 | 0.0 | 85.47 Neigh | 0.005214 | 0.005214 | 0.005214 | 0.0 | 0.58 Comm | 0.03141 | 0.03141 | 0.03141 | 0.0 | 3.52 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.07 Other | | 0.09228 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54409 ave 54409 max 54409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54409 Ave neighs/atom = 469.043 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 : 76074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76074 -20.726813 -20.726813 3.4142069 -2.4274915 3.8213643 8.8487479 -20.726813 0 76100 -20.726817 -20.726817 -0.0075121894 -0.11870537 -0.089654849 0.18582365 -20.726817 0 76200 -20.726818 -20.726818 0.0014692551 -0.064537639 0.17740281 -0.1084574 -20.726818 0 76300 -20.726818 -20.726818 0.0019135443 0.0060717298 -0.015556812 0.015225715 -20.726818 0 76400 -20.726818 -20.726818 -0.00036256247 0.0024048389 0.023518496 -0.027011022 -20.726818 0 76500 -20.726818 -20.726818 0.00093564328 0.0019384741 0.0026362417 -0.001767786 -20.726818 0 76600 -20.726818 -20.726818 0.0010861875 0.0015027592 0.0015653546 0.00019044883 -20.726818 0 76648 -20.726818 -20.726818 0.00046610088 0.00043934421 0.00058625059 0.00037270782 -20.726818 0 Loop time of 0.888306 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 = -20.7268131003 -20.7268177442 -20.7268177442 Force two-norm initial, final = 0.0130489 1.12236e-06 Force max component initial, final = 0.0112609 7.46078e-07 Final line search alpha, max atom move = 1 7.46078e-07 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75739 | 0.75739 | 0.75739 | 0.0 | 85.26 Neigh | 0.0046968 | 0.0046968 | 0.0046968 | 0.0 | 0.53 Comm | 0.031857 | 0.031857 | 0.031857 | 0.0 | 3.59 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.07 Other | | 0.09357 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54409 ave 54409 max 54409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54409 Ave neighs/atom = 469.043 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 : 76648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76648 -20.726041 -20.726041 3.1195727 -2.3058911 3.4258765 8.2387326 -20.726041 0 76700 -20.726045 -20.726045 0.0082564704 -0.11497795 -0.050439031 0.19018639 -20.726045 0 76800 -20.726045 -20.726045 -0.014322452 -0.00058446405 0.024558482 -0.066941373 -20.726045 0 76900 -20.726045 -20.726045 -0.00062288884 0.0070501715 -0.0087010554 -0.0002177826 -20.726045 0 77000 -20.726045 -20.726045 -0.0034803344 -0.0046607965 -0.0018376919 -0.0039425149 -20.726045 0 77100 -20.726045 -20.726045 -0.0012376847 -0.00084467778 -0.0015914447 -0.0012769316 -20.726045 0 77200 -20.726045 -20.726045 -0.00012397969 -0.0011252372 -3.6574673e-05 0.00078987282 -20.726045 0 77300 -20.726045 -20.726045 0.0010123492 0.0006984483 0.0011606182 0.0011779811 -20.726045 0 77329 -20.726045 -20.726045 0.00067829139 0.00018353743 0.00057847121 0.0012728655 -20.726045 0 Loop time of 0.998022 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 = -20.7260407075 -20.7260448377 -20.7260448377 Force two-norm initial, final = 0.0121144 1.84072e-06 Force max component initial, final = 0.0104849 1.61989e-06 Final line search alpha, max atom move = 1 1.61989e-06 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85486 | 0.85486 | 0.85486 | 0.0 | 85.66 Neigh | 0.0045779 | 0.0045779 | 0.0045779 | 0.0 | 0.46 Comm | 0.035285 | 0.035285 | 0.035285 | 0.0 | 3.54 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.07 Other | | 0.1024 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54409 ave 54409 max 54409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54409 Ave neighs/atom = 469.043 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 : 77329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77329 -20.72531 -20.72531 2.9516907 -2.155953 3.2147539 7.7962711 -20.72531 0 77400 -20.725314 -20.725314 0.037898625 -0.070040574 -0.037703176 0.22143963 -20.725314 0 77500 -20.725314 -20.725314 0.00050472775 -0.0013400341 0.0028052113 4.900604e-05 -20.725314 0 77542 -20.725314 -20.725314 0.00062073707 -0.0010151657 0.00073109081 0.0021462862 -20.725314 0 Loop time of 0.454512 on 1 procs for 213 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7253101611 -20.72531386 -20.72531386 Force two-norm initial, final = 0.0114435 3.32389e-06 Force max component initial, final = 0.00992205 2.7315e-06 Final line search alpha, max atom move = 1 2.7315e-06 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39056 | 0.39056 | 0.39056 | 0.0 | 85.93 Neigh | 0.0037038 | 0.0037038 | 0.0037038 | 0.0 | 0.81 Comm | 0.026969 | 0.026969 | 0.026969 | 0.0 | 5.93 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.05 Other | | 0.03302 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54409 ave 54409 max 54409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54409 Ave neighs/atom = 469.043 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 : 77542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77542 -20.724623 -20.724623 2.778095 -2.0923189 3.0257654 7.4008385 -20.724623 0 77600 -20.724626 -20.724626 0.33474954 -0.16566545 0.42776478 0.7421493 -20.724626 0 77700 -20.724626 -20.724626 -0.026075157 -0.037358598 -0.0083334324 -0.032533442 -20.724626 0 77800 -20.724626 -20.724626 0.00035730924 0.000244952 0.000529598 0.00029737773 -20.724626 0 77897 -20.724626 -20.724626 3.7971255e-09 2.8391623e-09 -5.3510411e-08 6.2062625e-08 -20.724626 0 Loop time of 0.495863 on 1 procs for 355 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 = -20.724623045 -20.724626342 -20.724626342 Force two-norm initial, final = 0.0108603 4.16314e-09 Force max component initial, final = 0.00941903 8.38291e-10 Final line search alpha, max atom move = 0.5 4.19145e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42677 | 0.42677 | 0.42677 | 0.0 | 86.07 Neigh | 0.0020692 | 0.0020692 | 0.0020692 | 0.0 | 0.42 Comm | 0.017346 | 0.017346 | 0.017346 | 0.0 | 3.50 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.08 Other | | 0.04923 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54409 ave 54409 max 54409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54409 Ave neighs/atom = 469.043 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 : 77897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77897 -20.723981 -20.723981 2.4000335 -2.2387322 2.7915883 6.6472443 -20.723981 0 77900 -20.723982 -20.723982 2.3160873 1.0983113 -0.29036608 6.1403165 -20.723982 0 78000 -20.723984 -20.723984 -0.004981876 0.010395947 -0.02810665 0.0027650752 -20.723984 0 78100 -20.723984 -20.723984 -0.029454266 -0.02053882 -0.033028047 -0.034795931 -20.723984 0 78200 -20.723984 -20.723984 -0.0014030602 -0.010248656 0.0060804998 -4.1024229e-05 -20.723984 0 78300 -20.723984 -20.723984 0.0010416643 -0.0022869729 0.013395569 -0.0079836028 -20.723984 0 78400 -20.723984 -20.723984 -0.0022123492 -0.005863551 -0.0013663863 0.0005928897 -20.723984 0 78500 -20.723984 -20.723984 0.0008914015 0.0011112069 0.0011733486 0.00038964905 -20.723984 0 78600 -20.723984 -20.723984 3.0873533e-05 0.0002208026 -0.00013401028 5.8282785e-06 -20.723984 0 78700 -20.723984 -20.723984 -9.2840174e-06 7.9118576e-06 -7.7994301e-05 4.2230391e-05 -20.723984 0 78800 -20.723984 -20.723984 4.5974656e-07 3.7607641e-06 -8.2060504e-06 5.8245259e-06 -20.723984 0 78900 -20.723984 -20.723984 1.9522557e-07 3.9121983e-07 -2.2597235e-07 4.2042924e-07 -20.723984 0 79000 -20.723984 -20.723984 -1.6859538e-07 -1.4955444e-07 -1.8374372e-07 -1.7248799e-07 -20.723984 0 79100 -20.723984 -20.723984 6.3959171e-08 4.5232995e-08 4.794281e-08 9.8701708e-08 -20.723984 0 79199 -20.723984 -20.723984 1.2089462e-08 2.2914974e-08 1.9205082e-08 -5.851671e-09 -20.723984 0 Loop time of 1.98631 on 1 procs for 1302 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 = -20.7239814504 -20.7239842577 -20.7239842577 Force two-norm initial, final = 0.00993337 3.99224e-11 Force max component initial, final = 0.00846012 2.91653e-11 Final line search alpha, max atom move = 1 2.91653e-11 Iterations, force evaluations = 1302 2601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6981 | 1.6981 | 1.6981 | 0.0 | 85.49 Neigh | 0.0018251 | 0.0018251 | 0.0018251 | 0.0 | 0.09 Comm | 0.076401 | 0.076401 | 0.076401 | 0.0 | 3.85 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.02 Modify | 0.0013123 | 0.0013123 | 0.0013123 | 0.0 | 0.07 Other | | 0.2084 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54405 ave 54405 max 54405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54405 Ave neighs/atom = 469.009 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 : 79199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79199 -20.723385 -20.723385 2.4165785 -1.7218003 2.581119 6.3904167 -20.723385 0 79200 -20.723385 -20.723385 -1.5675544 -2.3696169 -1.1715995 -1.1614469 -20.723385 0 79300 -20.723387 -20.723387 -0.018667684 -0.01621333 -0.017569926 -0.022219795 -20.723387 0 79394 -20.723387 -20.723387 -0.001283309 -0.0010822789 -0.0027824495 1.4801257e-05 -20.723387 0 Loop time of 0.28288 on 1 procs for 195 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 = -20.723384921 -20.723387419 -20.723387419 Force two-norm initial, final = 0.00934365 4.62489e-06 Force max component initial, final = 0.00813341 3.54142e-06 Final line search alpha, max atom move = 1 3.54142e-06 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24244 | 0.24244 | 0.24244 | 0.0 | 85.71 Neigh | 0.001869 | 0.001869 | 0.001869 | 0.0 | 0.66 Comm | 0.009954 | 0.009954 | 0.009954 | 0.0 | 3.52 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.07 Other | | 0.02837 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54405 ave 54405 max 54405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54405 Ave neighs/atom = 469.009 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 : 79394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79394 -20.722834 -20.722834 2.6263329 -1.5507848 2.5668104 6.8629732 -20.722834 0 79400 -20.722836 -20.722836 0.52545114 0.45028098 2.0467769 -0.92070448 -20.722836 0 79500 -20.722837 -20.722837 -0.035985883 -0.037670981 -0.032299786 -0.037986881 -20.722837 0 79600 -20.722837 -20.722837 -0.020977859 -0.0094704265 -0.023619551 -0.0298436 -20.722837 0 79700 -20.722837 -20.722837 -0.0083941842 -0.0056402368 -0.0035102945 -0.016032021 -20.722837 0 79800 -20.722837 -20.722837 8.2038562e-05 -5.8443818e-05 5.1685439e-05 0.00025287407 -20.722837 0 79900 -20.722837 -20.722837 -2.5279643e-05 -3.2489565e-05 7.0773515e-06 -5.0426716e-05 -20.722837 0 79988 -20.722837 -20.722837 4.3407524e-06 -3.0500781e-06 9.1645927e-06 6.9077427e-06 -20.722837 0 Loop time of 0.864255 on 1 procs for 594 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 = -20.7228342521 -20.7228365706 -20.7228365706 Force two-norm initial, final = 0.00978189 1.56939e-08 Force max component initial, final = 0.00873503 1.16647e-08 Final line search alpha, max atom move = 1 1.16647e-08 Iterations, force evaluations = 594 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74225 | 0.74225 | 0.74225 | 0.0 | 85.88 Neigh | 0.0026941 | 0.0026941 | 0.0026941 | 0.0 | 0.31 Comm | 0.029929 | 0.029929 | 0.029929 | 0.0 | 3.46 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.07 Other | | 0.08862 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54393 ave 54393 max 54393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54393 Ave neighs/atom = 468.905 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 : 79988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79988 -20.722331 -20.722331 2.1739063 -1.4325406 2.210529 5.7437306 -20.722331 0 80000 -20.722333 -20.722333 0.06797813 -0.043353555 0.052288239 0.19499971 -20.722333 0 80100 -20.722333 -20.722333 0.0075100503 -0.0013622789 0.026457712 -0.0025652824 -20.722333 0 80200 -20.722333 -20.722333 0.020787944 0.00067725234 0.056088559 0.0055980215 -20.722333 0 80300 -20.722333 -20.722333 0.0037774023 0.0038109502 0.022671839 -0.015150582 -20.722333 0 80400 -20.722333 -20.722333 0.00058166411 -0.0022662703 0.0028423483 0.0011689144 -20.722333 0 80500 -20.722333 -20.722333 -0.0012902962 -0.0018482884 -0.00074965019 -0.00127295 -20.722333 0 80600 -20.722333 -20.722333 0.00015366032 -0.00046847652 0.00137658 -0.00044712256 -20.722333 0 80694 -20.722333 -20.722333 -6.880922e-06 2.4900413e-05 -2.5170503e-05 -2.0372675e-05 -20.722333 0 Loop time of 0.985648 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7223314515 -20.7223333358 -20.7223333358 Force two-norm initial, final = 0.00828881 1.12043e-06 Force max component initial, final = 0.00731064 2.82462e-07 Final line search alpha, max atom move = 0.5 1.41231e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84983 | 0.84983 | 0.84983 | 0.0 | 86.22 Neigh | 0.0025108 | 0.0025108 | 0.0025108 | 0.0 | 0.25 Comm | 0.034274 | 0.034274 | 0.034274 | 0.0 | 3.48 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.07 Other | | 0.09816 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54393 ave 54393 max 54393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54393 Ave neighs/atom = 468.905 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 : 80694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80694 -20.721876 -20.721876 1.850695 -1.294319 1.9483249 4.8980791 -20.721876 0 80700 -20.721877 -20.721877 0.31877764 0.21911739 0.74273043 -0.0055148954 -20.721877 0 80800 -20.721878 -20.721878 0.012817092 0.0077253534 0.0074237716 0.02330215 -20.721878 0 80900 -20.721878 -20.721878 -0.0021659072 -0.0022796279 -0.0024379145 -0.0017801791 -20.721878 0 81000 -20.721878 -20.721878 3.4790453e-05 3.8756245e-05 0.00023409489 -0.00016847978 -20.721878 0 81100 -20.721878 -20.721878 1.9720959e-06 5.2083445e-06 4.0890031e-06 -3.3810599e-06 -20.721878 0 81200 -20.721878 -20.721878 -6.2581297e-09 -7.0553008e-09 -7.268271e-09 -4.4508174e-09 -20.721878 0 81224 -20.721878 -20.721878 1.1756553e-09 6.569483e-10 1.0007256e-09 1.8692919e-09 -20.721878 0 Loop time of 0.775449 on 1 procs for 530 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7218761523 -20.7218776407 -20.7218776407 Force two-norm initial, final = 0.00714417 4.37724e-12 Force max component initial, final = 0.00623441 2.37928e-12 Final line search alpha, max atom move = 1 2.37928e-12 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66782 | 0.66782 | 0.66782 | 0.0 | 86.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02714 | 0.02714 | 0.02714 | 0.0 | 3.50 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.08 Other | | 0.07973 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54417 ave 54417 max 54417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54417 Ave neighs/atom = 469.112 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 : 81224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81224 -20.721468 -20.721468 1.6585102 -1.1527469 1.7388011 4.3894763 -20.721468 0 81300 -20.721469 -20.721469 -0.032180673 -0.084043956 0.0052896614 -0.017787724 -20.721469 0 81400 -20.721469 -20.721469 2.7283688e-05 -0.00019161922 -0.0001512949 0.00042476518 -20.721469 0 81500 -20.721469 -20.721469 9.3996598e-07 2.8384377e-06 5.0870535e-07 -5.2724511e-07 -20.721469 0 81501 -20.721469 -20.721469 9.3996598e-07 2.8384377e-06 5.0870535e-07 -5.2724511e-07 -20.721469 0 Loop time of 0.437344 on 1 procs for 277 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.721468092 -20.7214692971 -20.7214692971 Force two-norm initial, final = 0.00639861 1.23037e-08 Force max component initial, final = 0.00558713 3.61296e-09 Final line search alpha, max atom move = 0.5 1.80648e-09 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38422 | 0.38422 | 0.38422 | 0.0 | 87.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013576 | 0.013576 | 0.013576 | 0.0 | 3.10 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.07 Other | | 0.0392 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54405 ave 54405 max 54405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54405 Ave neighs/atom = 469.009 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 : 81501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81501 -20.721108 -20.721108 1.5954397 -0.72882028 1.5588807 3.9562588 -20.721108 0 81600 -20.721109 -20.721109 0.0076392088 0.039439433 0.0043237523 -0.020845558 -20.721109 0 81700 -20.721109 -20.721109 0.0056543776 0.010416241 0.012069093 -0.0055222012 -20.721109 0 81800 -20.721109 -20.721109 0.0014371479 0.00088196811 0.001938228 0.0014912475 -20.721109 0 81856 -20.721109 -20.721109 -8.4521977e-08 -4.0758675e-08 1.0044356e-07 -3.1325082e-07 -20.721109 0 Loop time of 0.559365 on 1 procs for 355 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7211083005 -20.7211092741 -20.7211092741 Force two-norm initial, final = 0.00568258 6.49813e-08 Force max component initial, final = 0.00503578 1.1333e-08 Final line search alpha, max atom move = 0.5 5.66648e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48207 | 0.48207 | 0.48207 | 0.0 | 86.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017443 | 0.017443 | 0.017443 | 0.0 | 3.12 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.07 Other | | 0.05939 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54407 ave 54407 max 54407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54407 Ave neighs/atom = 469.026 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 : 81856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81856 -20.720797 -20.720797 1.1350417 -1.1221963 1.2536055 3.2737159 -20.720797 0 81900 -20.720798 -20.720798 0.023405927 0.024468952 0.026166515 0.019582315 -20.720798 0 82000 -20.720798 -20.720798 6.4696086e-05 0.00090787015 0.0039357931 -0.004649575 -20.720798 0 82100 -20.720798 -20.720798 0.00033128488 0.0001650329 0.00053513497 0.00029368676 -20.720798 0 82200 -20.720798 -20.720798 1.623829e-05 -9.3936394e-06 2.1692192e-05 3.6416316e-05 -20.720798 0 82211 -20.720798 -20.720798 -6.1918612e-08 -3.3446748e-07 1.1481356e-08 1.3723029e-07 -20.720798 0 Loop time of 0.519532 on 1 procs for 355 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 = -20.7207971296 -20.7207978437 -20.7207978437 Force two-norm initial, final = 0.00485243 4.2918e-09 Force max component initial, final = 0.00416705 1.13591e-09 Final line search alpha, max atom move = 0.5 5.67956e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44703 | 0.44703 | 0.44703 | 0.0 | 86.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018275 | 0.018275 | 0.018275 | 0.0 | 3.52 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.07 Other | | 0.05381 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54407 ave 54407 max 54407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54407 Ave neighs/atom = 469.026 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 : 82211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82211 -20.720535 -20.720535 1.0691592 -0.736154 1.1111734 2.8324583 -20.720535 0 82300 -20.720535 -20.720535 -0.0015667863 -0.0046359936 0.0011469163 -0.0012112815 -20.720535 0 82400 -20.720535 -20.720535 -3.464011e-05 -0.00045515348 0.00010540794 0.00024582522 -20.720535 0 82500 -20.720535 -20.720535 -3.0326953e-05 -5.1400734e-05 -2.7223959e-05 -1.2356168e-05 -20.720535 0 82566 -20.720535 -20.720535 6.0138818e-09 -1.1430267e-07 -5.9266686e-08 1.91611e-07 -20.720535 0 Loop time of 0.484886 on 1 procs for 355 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 = -20.7205347249 -20.7205352562 -20.7205352562 Force two-norm initial, final = 0.00412984 6.8891e-10 Force max component initial, final = 0.00360541 2.439e-10 Final line search alpha, max atom move = 0.5 1.2195e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41963 | 0.41963 | 0.41963 | 0.0 | 86.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016959 | 0.016959 | 0.016959 | 0.0 | 3.50 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.08 Other | | 0.04786 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54423 ave 54423 max 54423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54423 Ave neighs/atom = 469.164 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 : 82566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82566 -20.720321 -20.720321 0.87076087 -0.59743828 0.90294625 2.3067746 -20.720321 0 82600 -20.720321 -20.720321 0.0011083996 -0.11952332 -0.037189329 0.16003785 -20.720321 0 82700 -20.720321 -20.720321 0.0028442434 0.022886594 0.03208567 -0.046439534 -20.720321 0 82800 -20.720321 -20.720321 -0.0014724434 -0.00061175438 -0.0026171325 -0.0011884432 -20.720321 0 82900 -20.720321 -20.720321 1.1373219e-05 -8.0182902e-05 5.0387041e-05 6.3915517e-05 -20.720321 0 83000 -20.720321 -20.720321 -7.2529884e-07 5.7528058e-08 -1.5112552e-06 -7.221694e-07 -20.720321 0 83068 -20.720321 -20.720321 -1.1569793e-08 -2.3030662e-08 -3.5412996e-10 -1.1324585e-08 -20.720321 0 Loop time of 0.742617 on 1 procs for 502 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.72032105 -20.7203214194 -20.7203214194 Force two-norm initial, final = 0.00336749 3.27695e-11 Force max component initial, final = 0.0029363 2.93161e-11 Final line search alpha, max atom move = 1 2.93161e-11 Iterations, force evaluations = 502 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63844 | 0.63844 | 0.63844 | 0.0 | 85.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026179 | 0.026179 | 0.026179 | 0.0 | 3.53 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.07 Other | | 0.07734 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54423 ave 54423 max 54423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54423 Ave neighs/atom = 469.164 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 : 83068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83068 -20.720156 -20.720156 0.67147552 -0.45921751 0.69500871 1.7786353 -20.720156 0 83100 -20.720157 -20.720157 0.072126446 0.066368955 -0.011985548 0.16199593 -20.720157 0 83200 -20.720157 -20.720157 0.053902862 0.057064269 0.093624091 0.011020224 -20.720157 0 83300 -20.720157 -20.720157 0.0041522414 0.0003604437 0.0054483364 0.0066479441 -20.720157 0 83400 -20.720157 -20.720157 0.00037042451 0.00090222351 0.00036820254 -0.00015915251 -20.720157 0 83468 -20.720157 -20.720157 1.7789355e-05 1.794631e-05 1.7691111e-05 1.7730645e-05 -20.720157 0 Loop time of 0.57192 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 = -20.720156302 -20.7201565421 -20.7201565421 Force two-norm initial, final = 0.00260428 4.00555e-08 Force max component initial, final = 0.00226405 2.28443e-08 Final line search alpha, max atom move = 1 2.28443e-08 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49278 | 0.49278 | 0.49278 | 0.0 | 86.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01993 | 0.01993 | 0.01993 | 0.0 | 3.48 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.07 Other | | 0.05871 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7820 ave 7820 max 7820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54447 ave 54447 max 54447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54447 Ave neighs/atom = 469.371 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 : 83468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83468 -20.720041 -20.720041 0.47156384 -0.3213826 0.48735091 1.2487232 -20.720041 0 83500 -20.720041 -20.720041 0.12692196 0.21067125 0.20221642 -0.032121788 -20.720041 0 83600 -20.720041 -20.720041 0.0060107455 0.0058965559 0.0051835343 0.0069521464 -20.720041 0 83700 -20.720041 -20.720041 0.00012455268 -8.0394841e-06 0.00013861075 0.00024308679 -20.720041 0 83710 -20.720041 -20.720041 0.00035925876 0.00039048775 0.00068255311 4.7354079e-06 -20.720041 0 Loop time of 0.371412 on 1 procs for 242 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7200406388 -20.7200407827 -20.7200407827 Force two-norm initial, final = 0.00184326 1.08462e-06 Force max component initial, final = 0.00158952 8.68838e-07 Final line search alpha, max atom move = 1 8.68838e-07 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31885 | 0.31885 | 0.31885 | 0.0 | 85.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013099 | 0.013099 | 0.013099 | 0.0 | 3.53 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.09 Other | | 0.03904 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54441 ave 54441 max 54441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54441 Ave neighs/atom = 469.319 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 : 83710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83710 -20.719974 -20.719974 0.40335953 0.063902827 0.34693177 0.799244 -20.719974 0 83800 -20.719974 -20.719974 0.0069020494 -0.0099997171 0.030256897 0.00044896794 -20.719974 0 83900 -20.719974 -20.719974 -0.00061142382 2.800258e-05 -0.001241658 -0.00062061599 -20.719974 0 84000 -20.719974 -20.719974 -1.950878e-05 7.2334511e-06 -5.6973498e-05 -8.7862938e-06 -20.719974 0 84065 -20.719974 -20.719974 -2.301577e-08 -3.8374241e-07 -5.7063476e-07 8.8532986e-07 -20.719974 0 Loop time of 0.533739 on 1 procs for 355 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 = -20.7199742288 -20.7199743094 -20.7199743094 Force two-norm initial, final = 0.00119003 1.95907e-08 Force max component initial, final = 0.00101738 4.60731e-09 Final line search alpha, max atom move = 0.5 2.30365e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45853 | 0.45853 | 0.45853 | 0.0 | 85.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01884 | 0.01884 | 0.01884 | 0.0 | 3.53 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.07 Other | | 0.05592 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 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 : 84065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84065 -20.719958 -20.719958 0.33341323 -0.030919224 0.20479198 0.82636693 -20.719958 0 84100 -20.719958 -20.719958 -0.074593137 -0.10384089 -0.19125959 0.071321068 -20.719958 0 84200 -20.719958 -20.719958 -0.011145636 -0.0028023488 -0.0078277864 -0.022806773 -20.719958 0 84300 -20.719958 -20.719958 -0.001847689 -0.0027984615 -0.0038218963 0.0010772908 -20.719958 0 84400 -20.719958 -20.719958 -0.0025012722 -0.0002933332 -0.0022482366 -0.0049622466 -20.719958 0 84448 -20.719958 -20.719958 -7.799717e-07 9.5136086e-05 4.0461754e-05 -0.00013793776 -20.719958 0 Loop time of 0.642429 on 1 procs for 383 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7199576872 -20.7199577741 -20.7199577741 Force two-norm initial, final = 0.0011382 6.97552e-07 Force max component initial, final = 0.00105191 1.75585e-07 Final line search alpha, max atom move = 0.5 8.77925e-08 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52933 | 0.52933 | 0.52933 | 0.0 | 82.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042922 | 0.042922 | 0.042922 | 0.0 | 6.68 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.06 Other | | 0.06968 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 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 : 84448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84448 -20.719991 -20.719991 -0.1317625 -0.15002948 -0.13573852 -0.10951949 -20.719991 0 84500 -20.719991 -20.719991 -0.023425282 -0.10030213 0.02263797 0.0073883111 -20.719991 0 84600 -20.719991 -20.719991 0.032414673 0.019496368 0.048090914 0.029656737 -20.719991 0 84700 -20.719991 -20.719991 -0.0031295144 -0.00091184177 -0.003558953 -0.0049177484 -20.719991 0 84800 -20.719991 -20.719991 -1.5226122e-05 -1.3623555e-05 -1.9786346e-05 -1.2268464e-05 -20.719991 0 84803 -20.719991 -20.719991 -1.0878019e-08 -1.5265384e-07 1.1081762e-07 9.2021632e-09 -20.719991 0 Loop time of 0.498913 on 1 procs for 355 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 = -20.7199910349 -20.7199910981 -20.7199910981 Force two-norm initial, final = 0.00046681 1.88277e-08 Force max component initial, final = 0.000190977 4.24698e-09 Final line search alpha, max atom move = 0.5 2.12349e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43069 | 0.43069 | 0.43069 | 0.0 | 86.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017563 | 0.017563 | 0.017563 | 0.0 | 3.52 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.07 Other | | 0.0502 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54441 ave 54441 max 54441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54441 Ave neighs/atom = 469.319 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 : 84803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84803 -20.720074 -20.720074 -0.33247142 0.22518932 -0.34305216 -0.87955142 -20.720074 0 84900 -20.720074 -20.720074 0.00017520997 0.00073799628 -0.0045682172 0.0043558508 -20.720074 0 85000 -20.720074 -20.720074 0.00039551637 0.00020192084 0.00039745759 0.00058717068 -20.720074 0 85100 -20.720074 -20.720074 1.2448163e-08 2.7530065e-08 2.0718265e-07 -1.9736822e-07 -20.720074 0 85158 -20.720074 -20.720074 -1.6811815e-10 -3.0558839e-08 -4.6628882e-09 3.4717373e-08 -20.720074 0 Loop time of 0.501613 on 1 procs for 355 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 = -20.7200739396 -20.7200740358 -20.7200740358 Force two-norm initial, final = 0.00131853 2.06875e-10 Force max component initial, final = 0.00111961 5.24733e-11 Final line search alpha, max atom move = 0.5 2.62366e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43292 | 0.43292 | 0.43292 | 0.0 | 86.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017491 | 0.017491 | 0.017491 | 0.0 | 3.49 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.08 Other | | 0.05072 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54440 ave 54440 max 54440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54440 Ave neighs/atom = 469.31 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 : 85158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85158 -20.720206 -20.720206 -0.53212215 0.3623132 -0.54985198 -1.4088277 -20.720206 0 85200 -20.720206 -20.720206 -0.012419872 -0.058802448 -0.075414742 0.096957572 -20.720206 0 85300 -20.720206 -20.720206 -8.9620282e-05 -0.00017534119 0.00013821089 -0.00023173054 -20.720206 0 85400 -20.720206 -20.720206 -5.9847608e-05 -4.5478901e-05 -5.0410479e-05 -8.3653443e-05 -20.720206 0 85500 -20.720206 -20.720206 2.7354935e-05 6.8578617e-05 5.9758305e-05 -4.6272115e-05 -20.720206 0 85600 -20.720206 -20.720206 9.5444722e-06 2.7481848e-05 1.3796294e-05 -1.2644726e-05 -20.720206 0 85700 -20.720206 -20.720206 -1.2277003e-08 -2.8329164e-08 -1.4231384e-08 5.7295392e-09 -20.720206 0 85800 -20.720206 -20.720206 3.0337942e-10 2.185255e-09 6.5934901e-10 -1.9344657e-09 -20.720206 0 85876 -20.720206 -20.720206 -3.2223106e-10 3.6698285e-10 -9.412387e-10 -3.9243732e-10 -20.720206 0 Loop time of 1.08372 on 1 procs for 718 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7202059927 -20.7202061615 -20.7202061615 Force two-norm initial, final = 0.00207133 1.42018e-12 Force max component initial, final = 0.00179334 1.19812e-12 Final line search alpha, max atom move = 1 1.19812e-12 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92996 | 0.92996 | 0.92996 | 0.0 | 85.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0437 | 0.0437 | 0.0437 | 0.0 | 4.03 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.07 Other | | 0.1092 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54436 ave 54436 max 54436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54436 Ave neighs/atom = 469.276 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 : 85876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85876 -20.720387 -20.720387 -0.73104937 0.49958233 -0.75659634 -1.9361341 -20.720387 0 85900 -20.720387 -20.720387 -0.010500268 0.047454799 -0.037322058 -0.041633546 -20.720387 0 85988 -20.720387 -20.720387 -0.011504449 -0.012992881 -0.009504027 -0.012016439 -20.720387 0 Loop time of 0.159975 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 = -20.7203870771 -20.7203873508 -20.7203873508 Force two-norm initial, final = 0.00283031 2.89004e-05 Force max component initial, final = 0.00246455 1.65388e-05 Final line search alpha, max atom move = 1 1.65388e-05 Iterations, force evaluations = 112 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13784 | 0.13784 | 0.13784 | 0.0 | 86.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056984 | 0.0056984 | 0.0056984 | 0.0 | 3.56 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.07 Other | | 0.0163 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54436 ave 54436 max 54436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54436 Ave neighs/atom = 469.276 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 : 85988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85988 -20.720617 -20.720617 -0.94051518 0.62408859 -0.97281051 -2.4728236 -20.720617 0 86000 -20.720617 -20.720617 0.046914518 -0.093608226 0.021977558 0.21237422 -20.720617 0 86100 -20.720617 -20.720617 -0.00033309309 -0.0094055393 -0.0030449074 0.011451167 -20.720617 0 86200 -20.720617 -20.720617 5.463698e-06 -2.429246e-05 2.5184828e-05 1.5498727e-05 -20.720617 0 86300 -20.720617 -20.720617 3.5125e-07 -3.842104e-07 4.7348584e-08 1.3906118e-06 -20.720617 0 86301 -20.720617 -20.720617 -3.7983089e-06 -6.3069706e-07 -1.7891202e-06 -8.9751095e-06 -20.720617 0 Loop time of 0.456297 on 1 procs for 313 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 = -20.7206170173 -20.7206174337 -20.7206174337 Force two-norm initial, final = 0.00360378 1.24955e-08 Force max component initial, final = 0.00314769 1.14246e-08 Final line search alpha, max atom move = 1 1.14246e-08 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39324 | 0.39324 | 0.39324 | 0.0 | 86.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015956 | 0.015956 | 0.015956 | 0.0 | 3.50 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.07 Other | | 0.04668 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54444 ave 54444 max 54444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54444 Ave neighs/atom = 469.345 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 : 86301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86301 -20.720896 -20.720896 -1.1260372 0.87430922 -1.1702084 -3.0822123 -20.720896 0 86400 -20.720896 -20.720896 0.041191168 0.098921437 0.045591497 -0.020939431 -20.720896 0 86500 -20.720896 -20.720896 -0.00099996733 -0.00058399762 -0.0026719576 0.0002560532 -20.720896 0 86600 -20.720896 -20.720896 6.5438968e-06 3.1183062e-05 7.0441845e-06 -1.8595556e-05 -20.720896 0 86700 -20.720896 -20.720896 -1.5633214e-07 -1.2120476e-07 -1.0343237e-07 -2.4435928e-07 -20.720896 0 86781 -20.720896 -20.720896 7.5748719e-10 7.7202715e-09 1.7656075e-09 -7.2134174e-09 -20.720896 0 Loop time of 0.698026 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 = -20.7208957533 -20.7208963586 -20.7208963586 Force two-norm initial, final = 0.00448976 2.51217e-11 Force max component initial, final = 0.00392336 9.82704e-12 Final line search alpha, max atom move = 1 9.82704e-12 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60134 | 0.60134 | 0.60134 | 0.0 | 86.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024273 | 0.024273 | 0.024273 | 0.0 | 3.48 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.07 Other | | 0.07185 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54444 ave 54444 max 54444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54444 Ave neighs/atom = 469.345 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 : 86781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86781 -20.721224 -20.721224 -1.3229388 0.91139057 -1.3780645 -3.5021426 -20.721224 0 86800 -20.721225 -20.721225 0.43375108 0.18050161 0.58020206 0.54054958 -20.721225 0 86900 -20.721225 -20.721225 0.0042869728 0.01805804 -0.02306874 0.017871618 -20.721225 0 87000 -20.721225 -20.721225 9.0177283e-05 -0.00063869252 0.0004941342 0.00041509018 -20.721225 0 87100 -20.721225 -20.721225 2.6797783e-07 -7.2340247e-07 1.1358816e-06 3.9145437e-07 -20.721225 0 87120 -20.721225 -20.721225 3.4647743e-06 1.0159376e-06 5.4741833e-06 3.9042018e-06 -20.721225 0 Loop time of 0.494715 on 1 procs for 339 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 = -20.7212238449 -20.7212246317 -20.7212246317 Force two-norm initial, final = 0.00510163 8.70697e-09 Force max component initial, final = 0.00445785 6.96798e-09 Final line search alpha, max atom move = 1 6.96798e-09 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42638 | 0.42638 | 0.42638 | 0.0 | 86.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01739 | 0.01739 | 0.01739 | 0.0 | 3.52 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.07 Other | | 0.05048 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54443 ave 54443 max 54443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54443 Ave neighs/atom = 469.336 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 : 87120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87120 -20.7216 -20.7216 -1.6492984 0.7639543 -1.6146498 -4.0971997 -20.7216 0 87200 -20.721602 -20.721602 0.0026451433 -0.0086336102 0.00026793469 0.016301106 -20.721602 0 87300 -20.721602 -20.721602 -1.9420088e-05 -0.0019037726 0.0065166177 -0.0046711053 -20.721602 0 87400 -20.721602 -20.721602 -0.0014886697 -0.0012948877 -0.00072326043 -0.0024478608 -20.721602 0 87480 -20.721602 -20.721602 2.8865562e-07 -2.4407094e-05 2.0639038e-05 4.6340229e-06 -20.721602 0 Loop time of 0.539821 on 1 procs for 360 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 = -20.7216004844 -20.7216015283 -20.7216015283 Force two-norm initial, final = 0.0058855 6.22606e-08 Force max component initial, final = 0.00521524 3.10668e-08 Final line search alpha, max atom move = 0.5 1.55334e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46372 | 0.46372 | 0.46372 | 0.0 | 85.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01897 | 0.01897 | 0.01897 | 0.0 | 3.51 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.07 Other | | 0.05669 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54435 ave 54435 max 54435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54435 Ave neighs/atom = 469.267 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 : 87480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87480 -20.722025 -20.722025 -1.7093578 1.1876435 -1.7921838 -4.5235329 -20.722025 0 87500 -20.722026 -20.722026 0.013388432 0.029677477 -0.046234158 0.056721978 -20.722026 0 87600 -20.722026 -20.722026 0.11472775 0.15081979 0.073050723 0.12031275 -20.722026 0 87700 -20.722026 -20.722026 0.0061591542 0.0051964079 0.024827529 -0.011546474 -20.722026 0 87800 -20.722026 -20.722026 0.0001451787 0.00029642358 0.00020231541 -6.32029e-05 -20.722026 0 87835 -20.722026 -20.722026 1.61571e-06 -4.7944666e-06 5.485712e-06 4.1558846e-06 -20.722026 0 Loop time of 0.550908 on 1 procs for 355 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7220249422 -20.722026224 -20.722026224 Force two-norm initial, final = 0.00659253 7.31674e-07 Force max component initial, final = 0.00575783 1.45058e-07 Final line search alpha, max atom move = 0.5 7.25292e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47649 | 0.47649 | 0.47649 | 0.0 | 86.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018719 | 0.018719 | 0.018719 | 0.0 | 3.40 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.07 Other | | 0.05524 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54471 ave 54471 max 54471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54471 Ave neighs/atom = 469.578 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 : 87835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87835 -20.722497 -20.722497 -2.1627744 0.95757804 -2.0582881 -5.3876133 -20.722497 0 87900 -20.722498 -20.722498 -0.059363951 0.11679707 0.16533901 -0.46022793 -20.722498 0 88000 -20.722498 -20.722498 -0.02283689 -0.022878891 -0.026613201 -0.019018576 -20.722498 0 88100 -20.722498 -20.722498 -0.0042800487 -0.0033783437 -0.0078572104 -0.0016045919 -20.722498 0 88200 -20.722498 -20.722498 0.0039327435 0.0033491145 0.0065797839 0.001869332 -20.722498 0 88300 -20.722498 -20.722498 0.00016906183 -0.00017515725 0.00043197202 0.00025037072 -20.722498 0 88400 -20.722498 -20.722498 -0.00040878674 -0.00035684445 -0.00055483113 -0.00031468465 -20.722498 0 88500 -20.722498 -20.722498 -8.2121423e-07 1.2982225e-06 -2.4479791e-06 -1.3138861e-06 -20.722498 0 88600 -20.722498 -20.722498 1.3527547e-06 1.4854392e-06 9.7143108e-07 1.6013938e-06 -20.722498 0 88700 -20.722498 -20.722498 1.8032236e-07 3.9262869e-08 4.0609759e-07 9.5606629e-08 -20.722498 0 88760 -20.722498 -20.722498 2.9768501e-08 2.6116766e-08 3.886472e-08 2.4324019e-08 -20.722498 0 Loop time of 1.30614 on 1 procs for 925 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 = -20.7224967146 -20.7224983793 -20.7224983793 Force two-norm initial, final = 0.00767356 8.70542e-11 Force max component initial, final = 0.00685759 4.94679e-11 Final line search alpha, max atom move = 1 4.94679e-11 Iterations, force evaluations = 925 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1277 | 1.1277 | 1.1277 | 0.0 | 86.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045502 | 0.045502 | 0.045502 | 0.0 | 3.48 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.07 Other | | 0.1318 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54471 ave 54471 max 54471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54471 Ave neighs/atom = 469.578 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 : 88760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88760 -20.723017 -20.723017 -1.95641 1.8328359 -2.19984 -5.5022258 -20.723017 0 88800 -20.723019 -20.723019 -0.047287359 -0.40142982 0.35756819 -0.098000454 -20.723019 0 88900 -20.723019 -20.723019 -0.0030690458 -0.0034724401 -0.0022866173 -0.0034480798 -20.723019 0 89000 -20.723019 -20.723019 1.9628405e-05 5.0225172e-05 -4.5486381e-05 5.4146424e-05 -20.723019 0 89100 -20.723019 -20.723019 5.0975199e-06 -1.8819197e-05 1.8659156e-05 1.5452602e-05 -20.723019 0 89115 -20.723019 -20.723019 -6.8462304e-10 -3.0703784e-07 -4.8698651e-07 7.9197048e-07 -20.723019 0 Loop time of 0.524222 on 1 procs for 355 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 = -20.7230167088 -20.7230185854 -20.7230185854 Force two-norm initial, final = 0.00815159 3.29393e-09 Force max component initial, final = 0.00700334 1.00804e-09 Final line search alpha, max atom move = 0.5 5.0402e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4518 | 0.4518 | 0.4518 | 0.0 | 86.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018188 | 0.018188 | 0.018188 | 0.0 | 3.47 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.07 Other | | 0.05379 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54447 ave 54447 max 54447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54447 Ave neighs/atom = 469.371 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 : 89115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89115 -20.723583 -20.723583 -2.2726341 1.6060082 -2.4143075 -6.0096029 -20.723583 0 89200 -20.723585 -20.723585 -0.018188663 0.019770425 -0.1057885 0.031452088 -20.723585 0 89300 -20.723585 -20.723585 0.077507797 0.10214712 0.066851576 0.063524692 -20.723585 0 89400 -20.723585 -20.723585 -0.004456161 0.0082907359 -0.010307556 -0.011351663 -20.723585 0 89500 -20.723585 -20.723585 -0.0003696404 -0.0090474166 0.007511739 0.00042675636 -20.723585 0 89600 -20.723585 -20.723585 0.00037562604 0.00054162481 0.00028903249 0.00029622081 -20.723585 0 89700 -20.723585 -20.723585 -1.7630658e-06 -1.1596016e-06 -2.4294906e-06 -1.7001052e-06 -20.723585 0 89710 -20.723585 -20.723585 4.0175223e-08 1.4809395e-07 -1.6435191e-07 1.3678363e-07 -20.723585 0 Loop time of 1.259 on 1 procs for 595 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.723582936 -20.7235851669 -20.7235851669 Force two-norm initial, final = 0.00877686 4.70362e-10 Force max component initial, final = 0.00764902 2.09184e-10 Final line search alpha, max atom move = 1 2.09184e-10 Iterations, force evaluations = 595 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0293 | 1.0293 | 1.0293 | 0.0 | 81.75 Neigh | 0.0026908 | 0.0026908 | 0.0026908 | 0.0 | 0.21 Comm | 0.039339 | 0.039339 | 0.039339 | 0.0 | 3.12 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.05 Other | | 0.1869 | | | 14.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54459 ave 54459 max 54459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54459 Ave neighs/atom = 469.474 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 : 89710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89710 -20.724195 -20.724195 -2.2559389 2.1200487 -2.6214658 -6.2663997 -20.724195 0 89800 -20.724197 -20.724197 -0.17458972 -0.14382742 -0.11506614 -0.26487559 -20.724197 0 89900 -20.724197 -20.724197 -0.0015062581 0.00070878589 -0.0023911129 -0.0028364474 -20.724197 0 90000 -20.724197 -20.724197 -0.0026306063 -0.0051197768 5.2398435e-05 -0.0028244407 -20.724197 0 90100 -20.724197 -20.724197 5.067819e-05 0.00012070373 -0.00011699718 0.00014832802 -20.724197 0 90200 -20.724197 -20.724197 -9.2676506e-07 9.7170901e-05 -0.00014117833 4.1227135e-05 -20.724197 0 90300 -20.724197 -20.724197 3.085044e-09 5.235858e-08 -6.6290497e-08 2.3187049e-08 -20.724197 0 90400 -20.724197 -20.724197 -1.3471713e-08 9.8418084e-08 -1.5819913e-07 1.9365909e-08 -20.724197 0 90463 -20.724197 -20.724197 -2.2126552e-10 -5.7902504e-10 -1.6938735e-09 1.609102e-09 -20.724197 0 Loop time of 1.29608 on 1 procs for 753 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7241948705 -20.724197396 -20.724197396 Force two-norm initial, final = 0.00936376 4.054e-12 Force max component initial, final = 0.00797572 2.15589e-12 Final line search alpha, max atom move = 1 2.15589e-12 Iterations, force evaluations = 753 1505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1269 | 1.1269 | 1.1269 | 0.0 | 86.94 Neigh | 0.001797 | 0.001797 | 0.001797 | 0.0 | 0.14 Comm | 0.039365 | 0.039365 | 0.039365 | 0.0 | 3.04 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.06 Other | | 0.1271 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54473 ave 54473 max 54473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54473 Ave neighs/atom = 469.595 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 : 90463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90463 -20.724852 -20.724852 -2.6316515 1.9720629 -2.8504145 -7.0166029 -20.724852 0 90500 -20.724855 -20.724855 0.007876236 0.026064893 -0.08960806 0.087171875 -20.724855 0 90600 -20.724855 -20.724855 -0.00069293588 -0.0027379982 -0.00087699816 0.0015361887 -20.724855 0 90700 -20.724855 -20.724855 -0.00045886013 -0.00044229949 -0.00091947473 -1.4806156e-05 -20.724855 0 90800 -20.724855 -20.724855 -5.0912575e-06 -4.1118233e-06 -1.9700563e-06 -9.191893e-06 -20.724855 0 90870 -20.724855 -20.724855 -1.2078407e-06 7.3018901e-07 -3.6089543e-07 -3.9928158e-06 -20.724855 0 Loop time of 0.577025 on 1 procs for 407 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7248519777 -20.7248549742 -20.7248549742 Force two-norm initial, final = 0.0102839 5.29374e-09 Force max component initial, final = 0.00893039 5.08188e-09 Final line search alpha, max atom move = 1 5.08188e-09 Iterations, force evaluations = 407 813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49649 | 0.49649 | 0.49649 | 0.0 | 86.04 Neigh | 0.0019097 | 0.0019097 | 0.0019097 | 0.0 | 0.33 Comm | 0.020159 | 0.020159 | 0.020159 | 0.0 | 3.49 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.07 Other | | 0.05798 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54473 ave 54473 max 54473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54473 Ave neighs/atom = 469.595 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 : 90870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90870 -20.725554 -20.725554 -2.806585 2.0300874 -3.035802 -7.4140403 -20.725554 0 90900 -20.725557 -20.725557 -0.31674194 -1.8682145 -0.30202342 1.2200121 -20.725557 0 91000 -20.725558 -20.725558 0.018055287 0.018887445 -0.012611973 0.04789039 -20.725558 0 91100 -20.725558 -20.725558 0.0083097946 0.0074135274 0.011376969 0.0061388873 -20.725558 0 91200 -20.725558 -20.725558 0.0010887122 0.0020567756 0.0027630881 -0.0015537272 -20.725558 0 91237 -20.725558 -20.725558 -0.00075465919 -0.0044268713 -0.0042405534 0.0064034471 -20.725558 0 Loop time of 1.10615 on 1 procs for 367 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7255541351 -20.7255575174 -20.7255575174 Force two-norm initial, final = 0.0108662 1.14328e-05 Force max component initial, final = 0.00943603 8.14985e-06 Final line search alpha, max atom move = 1 8.14985e-06 Iterations, force evaluations = 367 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94859 | 0.94859 | 0.94859 | 0.0 | 85.76 Neigh | 0.0025089 | 0.0025089 | 0.0025089 | 0.0 | 0.23 Comm | 0.035634 | 0.035634 | 0.035634 | 0.0 | 3.22 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.04 Other | | 0.1189 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54473 ave 54473 max 54473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54473 Ave neighs/atom = 469.595 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 : 91237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91237 -20.726299 -20.726299 -3.107827 2.0235719 -3.3135867 -8.0334662 -20.726299 0 91300 -20.726303 -20.726303 -0.58244057 -0.68447791 -0.83494301 -0.22790079 -20.726303 0 91400 -20.726303 -20.726303 0.0035135894 0.004487504 0.012177908 -0.0061246441 -20.726303 0 91500 -20.726303 -20.726303 0.0055551955 -0.010675943 -0.0024460459 0.029787575 -20.726303 0 91600 -20.726303 -20.726303 0.00034091783 0.00038106394 0.00037141411 0.00027027542 -20.726303 0 91700 -20.726303 -20.726303 3.4045207e-05 0.00014179079 0.00013998957 -0.00017964475 -20.726303 0 91800 -20.726303 -20.726303 1.9669656e-05 -6.8249918e-05 -2.8000358e-05 0.00015525924 -20.726303 0 91886 -20.726303 -20.726303 2.3258388e-06 1.6730417e-05 1.548371e-05 -2.523661e-05 -20.726303 0 Loop time of 1.30102 on 1 procs for 649 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.726299095 -20.7263029469 -20.7263029469 Force two-norm initial, final = 0.01172 4.4948e-08 Force max component initial, final = 0.0102241 3.21186e-08 Final line search alpha, max atom move = 1 3.21186e-08 Iterations, force evaluations = 649 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0914 | 1.0914 | 1.0914 | 0.0 | 83.89 Neigh | 0.0062501 | 0.0062501 | 0.0062501 | 0.0 | 0.48 Comm | 0.04013 | 0.04013 | 0.04013 | 0.0 | 3.08 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.06 Other | | 0.1623 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54473 ave 54473 max 54473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54473 Ave neighs/atom = 469.595 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 : 91886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91886 -20.727086 -20.727086 -3.1392699 2.3239692 -3.4502721 -8.2915067 -20.727086 0 91900 -20.72709 -20.72709 1.1090261 0.69305306 0.58152858 2.0524967 -20.72709 0 92000 -20.72709 -20.72709 0.18011033 0.10282357 0.1800672 0.25744023 -20.72709 0 92100 -20.72709 -20.72709 0.00057674199 0.00064269019 -0.014319106 0.015406642 -20.72709 0 92200 -20.72709 -20.72709 -0.011316198 -0.015292372 -0.018835867 0.0001796459 -20.72709 0 92300 -20.72709 -20.72709 0.001136974 0.00016385245 0.0029513495 0.0002957202 -20.72709 0 92324 -20.72709 -20.72709 0.0025588887 0.0085393572 -0.0046270092 0.0037643181 -20.72709 0 Loop time of 0.959203 on 1 procs for 438 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7270860766 -20.7270903066 -20.7270903066 Force two-norm initial, final = 0.012193 1.36113e-05 Force max component initial, final = 0.0105523 1.08673e-05 Final line search alpha, max atom move = 1 1.08673e-05 Iterations, force evaluations = 438 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82064 | 0.82064 | 0.82064 | 0.0 | 85.55 Neigh | 0.0025499 | 0.0025499 | 0.0025499 | 0.0 | 0.27 Comm | 0.02584 | 0.02584 | 0.02584 | 0.0 | 2.69 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.05 Other | | 0.1095 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54473 ave 54473 max 54473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54473 Ave neighs/atom = 469.595 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 : 92324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92324 -20.727913 -20.727913 -3.2945953 2.4816676 -3.6613849 -8.7040686 -20.727913 0 92400 -20.727918 -20.727918 0.27298372 -0.22566913 0.88214997 0.16247031 -20.727918 0 92500 -20.727918 -20.727918 -0.011725019 -0.042204391 0.032784514 -0.025755181 -20.727918 0 92551 -20.727918 -20.727918 0.0019031548 0.0030736876 -0.0043006011 0.0069363779 -20.727918 0 Loop time of 0.356712 on 1 procs for 227 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 = -20.7279133402 -20.7279180032 -20.7279180032 Force two-norm initial, final = 0.0128313 1.51522e-05 Force max component initial, final = 0.0110771 8.82748e-06 Final line search alpha, max atom move = 1 8.82748e-06 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30403 | 0.30403 | 0.30403 | 0.0 | 85.23 Neigh | 0.0018818 | 0.0018818 | 0.0018818 | 0.0 | 0.53 Comm | 0.013388 | 0.013388 | 0.013388 | 0.0 | 3.75 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.07 Other | | 0.03713 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54457 ave 54457 max 54457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54457 Ave neighs/atom = 469.457 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 : 92551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92551 -20.72878 -20.72878 -3.4470805 2.6269124 -3.8670991 -9.1010548 -20.72878 0 92600 -20.728784 -20.728784 -0.45716297 -1.2774301 -0.057489629 -0.036569207 -20.728784 0 92700 -20.728785 -20.728785 -0.02515965 -0.044002605 -0.012415097 -0.019061248 -20.728785 0 92800 -20.728785 -20.728785 -0.00052880007 -0.0086375938 0.012815875 -0.0057646817 -20.728785 0 92900 -20.728785 -20.728785 0.00042395983 0.0004633091 0.00057654782 0.00023202256 -20.728785 0 92910 -20.728785 -20.728785 2.5657798e-07 -3.4746819e-05 3.4836438e-05 6.8011503e-07 -20.728785 0 Loop time of 0.519123 on 1 procs for 359 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 = -20.7287795516 -20.7287846493 -20.7287846493 Force two-norm initial, final = 0.0134442 1.22284e-07 Force max component initial, final = 0.011582 4.43317e-08 Final line search alpha, max atom move = 0.5 2.21658e-08 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44537 | 0.44537 | 0.44537 | 0.0 | 85.79 Neigh | 0.0018461 | 0.0018461 | 0.0018461 | 0.0 | 0.36 Comm | 0.018023 | 0.018023 | 0.018023 | 0.0 | 3.47 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.08 Other | | 0.05336 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54441 ave 54441 max 54441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54441 Ave neighs/atom = 469.319 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 : 92910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92910 -20.729684 -20.729684 -3.7928775 2.561204 -4.1273931 -9.8124435 -20.729684 0 93000 -20.729689 -20.729689 -0.72334743 -0.59834611 -0.53778788 -1.0339083 -20.729689 0 93100 -20.729689 -20.729689 0.047352465 0.062169242 0.0114964 0.068391754 -20.729689 0 93200 -20.729689 -20.729689 -0.0079830533 -0.011839443 0.011187102 -0.023296819 -20.729689 0 93296 -20.729689 -20.729689 -8.9989229e-05 -0.0014709658 0.0017952895 -0.00059429139 -20.729689 0 Loop time of 0.573999 on 1 procs for 386 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 = -20.7296837432 -20.7296894141 -20.7296894141 Force two-norm initial, final = 0.0143659 3.97819e-06 Force max component initial, final = 0.0124869 2.28456e-06 Final line search alpha, max atom move = 1 2.28456e-06 Iterations, force evaluations = 386 771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49256 | 0.49256 | 0.49256 | 0.0 | 85.81 Neigh | 0.0018258 | 0.0018258 | 0.0018258 | 0.0 | 0.32 Comm | 0.019789 | 0.019789 | 0.019789 | 0.0 | 3.45 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.08 Other | | 0.0593 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54441 ave 54441 max 54441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54441 Ave neighs/atom = 469.319 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 : 93296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93296 -20.730625 -20.730625 -3.7346204 2.9262406 -4.2719966 -9.8581051 -20.730625 0 93300 -20.730627 -20.730627 -7.6106669 -8.9164016 1.9356608 -15.85126 -20.730627 0 93400 -20.730631 -20.730631 0.48685489 0.51018106 0.83080647 0.11957715 -20.730631 0 93500 -20.730631 -20.730631 0.0030231396 -0.036949832 0.013719193 0.032300058 -20.730631 0 93600 -20.730631 -20.730631 -0.017659771 -0.010183485 -0.042866523 7.0693731e-05 -20.730631 0 93700 -20.730631 -20.730631 -0.0042695235 0.0012920965 3.5676791e-05 -0.014136344 -20.730631 0 93800 -20.730631 -20.730631 0.00012576335 0.00021919104 0.0001915293 -3.3430291e-05 -20.730631 0 93900 -20.730631 -20.730631 5.7477321e-05 -3.0808413e-06 1.111429e-05 0.00016439851 -20.730631 0 93940 -20.730631 -20.730631 2.6464471e-05 2.4933054e-05 2.4698681e-05 2.9761679e-05 -20.730631 0 Loop time of 0.967472 on 1 procs for 644 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 = -20.730624717 -20.7306307199 -20.7306307199 Force two-norm initial, final = 0.0146272 5.87181e-08 Force max component initial, final = 0.0125446 3.78725e-08 Final line search alpha, max atom move = 1 3.78725e-08 Iterations, force evaluations = 644 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8264 | 0.8264 | 0.8264 | 0.0 | 85.42 Neigh | 0.004611 | 0.004611 | 0.004611 | 0.0 | 0.48 Comm | 0.034635 | 0.034635 | 0.034635 | 0.0 | 3.58 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.07 Other | | 0.101 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54465 ave 54465 max 54465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54465 Ave neighs/atom = 469.526 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 : 93940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93940 -20.731599 -20.731599 -3.996373 3.0341613 -4.743502 -10.279778 -20.731599 0 94000 -20.731606 -20.731606 0.1404124 -0.3037255 -0.026717244 0.75167995 -20.731606 0 94100 -20.731606 -20.731606 -0.0015346871 0.015414795 -0.030389139 0.010370283 -20.731606 0 94200 -20.731606 -20.731606 -0.0060485886 -0.0025936444 -0.0050297993 -0.010522322 -20.731606 0 94300 -20.731606 -20.731606 -0.00091041001 -0.00042403953 -0.0014807666 -0.00082642388 -20.731606 0 94356 -20.731606 -20.731606 0.0010595797 0.00056410407 0.00058282616 0.0020318087 -20.731606 0 Loop time of 0.663906 on 1 procs for 416 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7315994767 -20.7316059651 -20.7316059651 Force two-norm initial, final = 0.0153824 3.16466e-06 Force max component initial, final = 0.0130808 2.58545e-06 Final line search alpha, max atom move = 1 2.58545e-06 Iterations, force evaluations = 416 831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54221 | 0.54221 | 0.54221 | 0.0 | 81.67 Neigh | 0.003675 | 0.003675 | 0.003675 | 0.0 | 0.55 Comm | 0.034007 | 0.034007 | 0.034007 | 0.0 | 5.12 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.07 Other | | 0.08348 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54457 ave 54457 max 54457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54457 Ave neighs/atom = 469.457 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 : 94356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94356 -20.732606 -20.732606 -3.9849731 3.241962 -4.6807376 -10.516144 -20.732606 0 94400 -20.732613 -20.732613 -0.22315582 -0.70431221 -0.020015807 0.054860555 -20.732613 0 94500 -20.732613 -20.732613 -0.04343738 -0.1996913 0.12166072 -0.052281556 -20.732613 0 94600 -20.732613 -20.732613 0.030795629 0.021240477 0.052618361 0.018528048 -20.732613 0 94700 -20.732613 -20.732613 -0.012037284 0.0038909057 -0.013178481 -0.026824277 -20.732613 0 94800 -20.732613 -20.732613 0.000726083 0.00099607131 0.00095263366 0.00022954403 -20.732613 0 94900 -20.732613 -20.732613 -0.00028899309 -0.00073211172 -0.00062404415 0.00048917661 -20.732613 0 94948 -20.732613 -20.732613 -0.00010087874 -9.704198e-05 -9.691517e-05 -0.00010867907 -20.732613 0 Loop time of 0.876844 on 1 procs for 592 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 = -20.7326062765 -20.732613128 -20.732613128 Force two-norm initial, final = 0.0157028 2.26179e-07 Force max component initial, final = 0.0133812 1.38288e-07 Final line search alpha, max atom move = 1 1.38288e-07 Iterations, force evaluations = 592 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74716 | 0.74716 | 0.74716 | 0.0 | 85.21 Neigh | 0.0066061 | 0.0066061 | 0.0066061 | 0.0 | 0.75 Comm | 0.031578 | 0.031578 | 0.031578 | 0.0 | 3.60 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.07 Other | | 0.09073 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54457 ave 54457 max 54457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54457 Ave neighs/atom = 469.457 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 : 94948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94948 -20.733643 -20.733643 -3.7683076 3.7322629 -4.8823169 -10.154869 -20.733643 0 95000 -20.73365 -20.73365 -0.6823888 -0.060524812 -0.11009171 -1.8765499 -20.73365 0 95100 -20.73365 -20.73365 -0.0018819567 -0.00012075894 -0.0026499678 -0.0028751434 -20.73365 0 95119 -20.73365 -20.73365 0.00037825664 0.00081142682 0.0027263115 -0.0024029684 -20.73365 0 Loop time of 0.242623 on 1 procs for 171 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 = -20.7336428077 -20.7336498305 -20.7336498305 Force two-norm initial, final = 0.0156171 5.27752e-06 Force max component initial, final = 0.012921 3.46888e-06 Final line search alpha, max atom move = 1 3.46888e-06 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20496 | 0.20496 | 0.20496 | 0.0 | 84.48 Neigh | 0.005131 | 0.005131 | 0.005131 | 0.0 | 2.11 Comm | 0.0087895 | 0.0087895 | 0.0087895 | 0.0 | 3.62 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.09 Other | | 0.02349 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54457 ave 54457 max 54457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54457 Ave neighs/atom = 469.457 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 : 95119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95119 -20.734707 -20.734707 -4.2652072 3.5297652 -5.0848766 -11.24051 -20.734707 0 95200 -20.734714 -20.734714 -0.3561482 -0.93936944 0.27839907 -0.40747422 -20.734714 0 95300 -20.734714 -20.734714 -0.16872633 -0.0085964952 -0.17408429 -0.32349821 -20.734714 0 95400 -20.734714 -20.734714 0.0023264684 0.018263535 -0.031454179 0.020170049 -20.734714 0 95500 -20.734714 -20.734714 -0.0044194485 0.00070142754 0.0070039092 -0.020963682 -20.734714 0 95600 -20.734714 -20.734714 0.00096113142 0.0011548326 0.00022675592 0.0015018057 -20.734714 0 95700 -20.734714 -20.734714 -0.00170334 -0.0015645815 -0.0033234583 -0.00022198023 -20.734714 0 95762 -20.734714 -20.734714 -0.00013887979 -0.00010360194 -0.00024112101 -7.1916436e-05 -20.734714 0 Loop time of 0.952862 on 1 procs for 643 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 = -20.7347066161 -20.7347143085 -20.7347143085 Force two-norm initial, final = 0.0168331 4.36817e-07 Force max component initial, final = 0.014302 3.06785e-07 Final line search alpha, max atom move = 1 3.06785e-07 Iterations, force evaluations = 643 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81451 | 0.81451 | 0.81451 | 0.0 | 85.48 Neigh | 0.0057786 | 0.0057786 | 0.0057786 | 0.0 | 0.61 Comm | 0.033758 | 0.033758 | 0.033758 | 0.0 | 3.54 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.07 Other | | 0.098 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54410 ave 54410 max 54410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54410 Ave neighs/atom = 469.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95762 -20.735795 -20.735795 -4.2900234 3.7238709 -5.2776466 -11.316294 -20.735795 0 95800 -20.735802 -20.735802 -1.3776583 -1.3358679 -2.1281958 -0.66891117 -20.735802 0 95900 -20.735803 -20.735803 -0.015218592 -0.14968188 0.4273574 -0.32333129 -20.735803 0 96000 -20.735803 -20.735803 0.019791369 0.035414123 0.026254314 -0.0022943299 -20.735803 0 96100 -20.735803 -20.735803 0.0026074521 0.0058400676 -0.0038613408 0.0058436295 -20.735803 0 96133 -20.735803 -20.735803 0.00099344911 0.0021672936 -0.002235469 0.0030485227 -20.735803 0 Loop time of 0.546381 on 1 procs for 371 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 = -20.7357951497 -20.735803122 -20.735803122 Force two-norm initial, final = 0.0170968 6.16806e-06 Force max component initial, final = 0.0143979 3.87871e-06 Final line search alpha, max atom move = 1 3.87871e-06 Iterations, force evaluations = 371 741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4641 | 0.4641 | 0.4641 | 0.0 | 84.94 Neigh | 0.0062056 | 0.0062056 | 0.0062056 | 0.0 | 1.14 Comm | 0.019256 | 0.019256 | 0.019256 | 0.0 | 3.52 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.08 Other | | 0.05631 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54457 ave 54457 max 54457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54457 Ave neighs/atom = 469.457 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 : 96133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96133 -20.736905 -20.736905 -4.3661429 3.8911933 -5.4738222 -11.5158 -20.736905 0 96200 -20.736913 -20.736913 0.21160925 0.25955969 0.57133466 -0.19606661 -20.736913 0 96300 -20.736913 -20.736913 0.01111024 0.056079605 0.0042967062 -0.027045592 -20.736913 0 96400 -20.736913 -20.736913 -4.6013805e-06 -0.0010208454 -0.0012225816 0.0022296228 -20.736913 0 96500 -20.736913 -20.736913 -0.00046550572 -0.00059542407 -0.00012265318 -0.00067843992 -20.736913 0 96600 -20.736913 -20.736913 0.00014274666 0.00030328112 1.5584098e-05 0.00010937477 -20.736913 0 96700 -20.736913 -20.736913 -3.5703321e-07 8.6333717e-08 -1.4486835e-06 2.9125016e-07 -20.736913 0 96780 -20.736913 -20.736913 5.5567268e-08 5.7201466e-07 7.8546041e-07 -1.1907733e-06 -20.736913 0 Loop time of 0.975638 on 1 procs for 647 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 = -20.7369046685 -20.7369129565 -20.7369129565 Force two-norm initial, final = 0.0174872 1.95798e-09 Force max component initial, final = 0.0146512 1.515e-09 Final line search alpha, max atom move = 1 1.515e-09 Iterations, force evaluations = 647 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82327 | 0.82327 | 0.82327 | 0.0 | 84.38 Neigh | 0.0055501 | 0.0055501 | 0.0055501 | 0.0 | 0.57 Comm | 0.033155 | 0.033155 | 0.033155 | 0.0 | 3.40 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.07 Other | | 0.1129 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54433 ave 54433 max 54433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54433 Ave neighs/atom = 469.25 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 : 96780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96780 -20.738032 -20.738032 -4.4310565 4.0560294 -5.6627964 -11.686403 -20.738032 0 96800 -20.73804 -20.73804 -0.31911131 1.7782164 0.049885938 -2.7854362 -20.73804 0 96900 -20.738041 -20.738041 -0.064217215 0.020042254 -0.1260773 -0.086616594 -20.738041 0 97000 -20.738041 -20.738041 -0.016719089 -0.10448876 0.095758163 -0.041426674 -20.738041 0 97100 -20.738041 -20.738041 -0.0021521744 0.0010788485 -0.0087809778 0.0012456061 -20.738041 0 97200 -20.738041 -20.738041 -0.0002139715 0.00024387075 -0.00056254865 -0.00032323662 -20.738041 0 97204 -20.738041 -20.738041 3.4632814e-06 2.6222199e-05 5.9275232e-05 -7.5107587e-05 -20.738041 0 Loop time of 0.797155 on 1 procs for 424 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7380319319 -20.738040536 -20.738040536 Force two-norm initial, final = 0.0178403 2.54264e-07 Force max component initial, final = 0.0148677 9.55545e-08 Final line search alpha, max atom move = 0.5 4.77772e-08 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67153 | 0.67153 | 0.67153 | 0.0 | 84.24 Neigh | 0.005491 | 0.005491 | 0.005491 | 0.0 | 0.69 Comm | 0.031019 | 0.031019 | 0.031019 | 0.0 | 3.89 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.06 Other | | 0.0885 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54410 ave 54410 max 54410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54410 Ave neighs/atom = 469.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97204 -20.739174 -20.739174 -4.4811332 4.2252957 -5.8518383 -11.816857 -20.739174 0 97300 -20.739182 -20.739182 0.35034847 0.4014347 0.57045581 0.079154897 -20.739182 0 97400 -20.739182 -20.739182 -0.017745088 -0.060752551 -0.042928833 0.05044612 -20.739182 0 97500 -20.739182 -20.739182 0.0052394262 0.0097837696 -0.012556305 0.018490814 -20.739182 0 97600 -20.739182 -20.739182 -0.002921227 -0.0094963103 0.002361506 -0.0016288766 -20.739182 0 97628 -20.739182 -20.739182 -0.0021567172 -0.0073393605 0.0014637847 -0.00059457587 -20.739182 0 Loop time of 0.739389 on 1 procs for 424 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 = -20.7391736896 -20.7391824494 -20.7391824494 Force two-norm initial, final = 0.0181512 1.0149e-05 Force max component initial, final = 0.0150332 9.33643e-06 Final line search alpha, max atom move = 1 9.33643e-06 Iterations, force evaluations = 424 847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63727 | 0.63727 | 0.63727 | 0.0 | 86.19 Neigh | 0.0066183 | 0.0066183 | 0.0066183 | 0.0 | 0.90 Comm | 0.023899 | 0.023899 | 0.023899 | 0.0 | 3.23 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.06 Other | | 0.07103 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54411 ave 54411 max 54411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54411 Ave neighs/atom = 469.06 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 : 97628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97628 -20.740326 -20.740326 -4.517024 4.3884916 -6.0338933 -11.90567 -20.740326 0 97700 -20.740334 -20.740334 -0.20407588 -0.5473293 -0.084446415 0.019548085 -20.740334 0 97800 -20.740334 -20.740334 -0.21154431 -0.18820365 -0.2220164 -0.22441287 -20.740334 0 97900 -20.740334 -20.740334 0.1277295 -0.0086345585 0.19108254 0.20074051 -20.740334 0 98000 -20.740334 -20.740334 -0.020106803 -0.10500384 0.0604053 -0.015721867 -20.740334 0 98100 -20.740334 -20.740334 0.00022491407 0.00035483407 0.00012790098 0.00019200716 -20.740334 0 98200 -20.740334 -20.740334 -2.1385157e-06 -2.4081881e-06 -2.3177397e-06 -1.6896192e-06 -20.740334 0 98300 -20.740334 -20.740334 4.0195225e-08 5.5694727e-08 1.6385344e-08 4.8505605e-08 -20.740334 0 98373 -20.740334 -20.740334 -4.1516039e-09 -8.6770301e-09 2.7515175e-09 -6.529299e-09 -20.740334 0 Loop time of 1.70328 on 1 procs for 745 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7403255344 -20.7403344613 -20.7403344613 Force two-norm initial, final = 0.0184108 1.42702e-11 Force max component initial, final = 0.0151456 1.10377e-11 Final line search alpha, max atom move = 1 1.10377e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4427 | 1.4427 | 1.4427 | 0.0 | 84.70 Neigh | 0.0073092 | 0.0073092 | 0.0073092 | 0.0 | 0.43 Comm | 0.040621 | 0.040621 | 0.040621 | 0.0 | 2.38 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.05 Other | | 0.2117 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54427 ave 54427 max 54427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54427 Ave neighs/atom = 469.198 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 : 98373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98373 -20.741484 -20.741484 -4.6644827 4.4364017 -6.4000766 -12.029773 -20.741484 0 98400 -20.741492 -20.741492 -0.014746559 -0.07954009 0.11027537 -0.074974962 -20.741492 0 98500 -20.741493 -20.741493 -0.0086292496 -0.016347045 0.020175919 -0.029716623 -20.741493 0 98600 -20.741493 -20.741493 9.6640675e-05 8.9877888e-05 0.00017128704 2.8757098e-05 -20.741493 0 98652 -20.741493 -20.741493 -9.1173715e-05 0.00061021834 -0.00053300211 -0.00035073737 -20.741493 0 Loop time of 0.455547 on 1 procs for 279 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 = -20.7414837198 -20.7414927953 -20.7414927953 Force two-norm initial, final = 0.018763 1.14025e-06 Force max component initial, final = 0.0153029 7.76203e-07 Final line search alpha, max atom move = 1 7.76203e-07 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38474 | 0.38474 | 0.38474 | 0.0 | 84.46 Neigh | 0.0073049 | 0.0073049 | 0.0073049 | 0.0 | 1.60 Comm | 0.01602 | 0.01602 | 0.01602 | 0.0 | 3.52 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.07 Other | | 0.04705 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54427 ave 54427 max 54427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54427 Ave neighs/atom = 469.198 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 : 98652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98652 -20.742643 -20.742643 -4.5316443 4.7425598 -6.3898695 -11.947623 -20.742643 0 98700 -20.742651 -20.742651 -0.11796888 0.5318878 -0.37064365 -0.51515078 -20.742651 0 98800 -20.742652 -20.742652 -0.037053169 0.3913587 -0.18937428 -0.31314393 -20.742652 0 98900 -20.742652 -20.742652 0.073976042 0.13704008 0.080555721 0.0043323296 -20.742652 0 99000 -20.742652 -20.742652 -0.013077741 0.054046242 -0.022515266 -0.070764199 -20.742652 0 99035 -20.742652 -20.742652 0.0036215983 0.0031778213 0.0035027647 0.004184209 -20.742652 0 Loop time of 0.626257 on 1 procs for 383 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7426432815 -20.7426523233 -20.7426523233 Force two-norm initial, final = 0.0187921 9.21144e-06 Force max component initial, final = 0.0151979 5.32253e-06 Final line search alpha, max atom move = 1 5.32253e-06 Iterations, force evaluations = 383 765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52963 | 0.52963 | 0.52963 | 0.0 | 84.57 Neigh | 0.0054629 | 0.0054629 | 0.0054629 | 0.0 | 0.87 Comm | 0.022459 | 0.022459 | 0.022459 | 0.0 | 3.59 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.07 Other | | 0.06814 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54435 ave 54435 max 54435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54435 Ave neighs/atom = 469.267 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 : 99035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99035 -20.743799 -20.743799 -4.5073202 4.9202417 -6.5531687 -11.889034 -20.743799 0 99100 -20.743807 -20.743807 0.56566735 1.3204218 0.3671899 0.0093903311 -20.743807 0 99200 -20.743808 -20.743808 -0.19957421 -0.22631787 0.20757319 -0.57997797 -20.743808 0 99300 -20.743808 -20.743808 0.040910673 -0.0036182893 0.028131945 0.098218362 -20.743808 0 99400 -20.743808 -20.743808 6.5703235e-05 0.0031309502 -0.0035352842 0.00060144371 -20.743808 0 99500 -20.743808 -20.743808 -0.0015973656 -0.0064985771 0.0040783638 -0.0023718834 -20.743808 0 99600 -20.743808 -20.743808 -0.00076872886 -0.0012018925 -0.00031192061 -0.0007923735 -20.743808 0 99606 -20.743808 -20.743808 0.00027868911 0.00055544263 -0.00055530645 0.00083593116 -20.743808 0 Loop time of 1.24683 on 1 procs for 571 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.743799047 -20.7438080423 -20.7438080423 Force two-norm initial, final = 0.0188926 1.60108e-06 Force max component initial, final = 0.0151228 1.06331e-06 Final line search alpha, max atom move = 1 1.06331e-06 Iterations, force evaluations = 571 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0445 | 1.0445 | 1.0445 | 0.0 | 83.77 Neigh | 0.0040901 | 0.0040901 | 0.0040901 | 0.0 | 0.33 Comm | 0.044954 | 0.044954 | 0.044954 | 0.0 | 3.61 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.05 Other | | 0.1526 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54435 ave 54435 max 54435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54435 Ave neighs/atom = 469.267 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 : 99606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99606 -20.744946 -20.744946 -4.469314 5.0938111 -6.717689 -11.784064 -20.744946 0 99700 -20.744954 -20.744954 -0.08912261 -0.067337367 -0.75306167 0.5530312 -20.744954 0 99800 -20.744955 -20.744955 0.15244202 -0.01048705 0.14780489 0.32000823 -20.744955 0 99900 -20.744955 -20.744955 -0.0056387987 -0.015077214 -0.028958126 0.027118944 -20.744955 0 100000 -20.744955 -20.744955 0.0055422409 0.0086593907 0.0081818552 -0.00021452315 -20.744955 0 100100 -20.744955 -20.744955 -0.0037616367 -0.0028668313 -0.0027403475 -0.0056777314 -20.744955 0 100200 -20.744955 -20.744955 0.00099634999 -0.0030442334 -0.0015843385 0.0076176219 -20.744955 0 100226 -20.744955 -20.744955 -0.0019514191 -0.0029368135 -0.002847847 -6.9596749e-05 -20.744955 0 Loop time of 0.979574 on 1 procs for 620 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7449457219 -20.7449545918 -20.7449545918 Force two-norm initial, final = 0.0189452 5.59402e-06 Force max component initial, final = 0.0149887 3.73523e-06 Final line search alpha, max atom move = 1 3.73523e-06 Iterations, force evaluations = 620 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83811 | 0.83811 | 0.83811 | 0.0 | 85.56 Neigh | 0.0041151 | 0.0041151 | 0.0041151 | 0.0 | 0.42 Comm | 0.032121 | 0.032121 | 0.032121 | 0.0 | 3.28 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.07 Other | | 0.1044 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54435 ave 54435 max 54435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54435 Ave neighs/atom = 469.267 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 : 100226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100226 -20.746078 -20.746078 -4.408125 5.267308 -6.872772 -11.618911 -20.746078 0 100300 -20.746086 -20.746086 0.81384458 1.4513562 0.0396251 0.95055246 -20.746086 0 100400 -20.746086 -20.746086 -0.12521697 -0.27425247 -0.39958707 0.29818863 -20.746086 0 100500 -20.746086 -20.746086 0.0069837524 -0.024794923 0.010538332 0.035207848 -20.746086 0 100600 -20.746086 -20.746086 0.011880305 0.030108521 0.025715048 -0.020182654 -20.746086 0 100700 -20.746086 -20.746086 2.6584626e-05 0.00011390492 -5.0112939e-06 -2.913975e-05 -20.746086 0 100800 -20.746086 -20.746086 2.4914337e-05 3.0834283e-05 3.1574353e-05 1.2334374e-05 -20.746086 0 100900 -20.746086 -20.746086 7.0391742e-08 6.2578909e-08 1.0745112e-07 4.1145196e-08 -20.746086 0 100982 -20.746086 -20.746086 1.578981e-07 2.7030112e-07 1.8167728e-08 1.8522544e-07 -20.746086 0 Loop time of 1.26058 on 1 procs for 756 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7460775787 -20.746086237 -20.746086237 Force two-norm initial, final = 0.0189332 4.22272e-10 Force max component initial, final = 0.0147782 3.43774e-10 Final line search alpha, max atom move = 1 3.43774e-10 Iterations, force evaluations = 756 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0548 | 1.0548 | 1.0548 | 0.0 | 83.68 Neigh | 0.0036209 | 0.0036209 | 0.0036209 | 0.0 | 0.29 Comm | 0.055227 | 0.055227 | 0.055227 | 0.0 | 4.38 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.07 Other | | 0.1459 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54433 ave 54433 max 54433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54433 Ave neighs/atom = 469.25 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100982 -20.747189 -20.747189 -4.4513477 5.3757775 -7.0214417 -11.708379 -20.747189 0 101000 -20.747196 -20.747196 -0.13779166 -1.2432558 0.11375476 0.71612609 -20.747196 0 101100 -20.747197 -20.747197 -0.063015235 -0.36553078 0.19762111 -0.021136034 -20.747197 0 101200 -20.747197 -20.747197 0.023126467 0.034783092 0.087860553 -0.053264245 -20.747197 0 101300 -20.747197 -20.747197 0.00084162422 0.020976943 -0.0014109244 -0.017041146 -20.747197 0 101400 -20.747197 -20.747197 0.0071361381 0.0047583919 0.0054983406 0.011151682 -20.747197 0 101500 -20.747197 -20.747197 0.00028430815 0.00029317625 0.00040944073 0.00015030748 -20.747197 0 101600 -20.747197 -20.747197 0.00020357764 -0.00034310217 0.0006672014 0.0002866337 -20.747197 0 101700 -20.747197 -20.747197 -2.9136593e-05 -2.9118469e-05 -2.9024128e-05 -2.9267182e-05 -20.747197 0 101713 -20.747197 -20.747197 2.9103338e-07 -1.4038834e-07 7.2559496e-08 9.4092899e-07 -20.747197 0 Loop time of 1.11119 on 1 procs for 731 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7471885431 -20.7471970416 -20.7471970416 Force two-norm initial, final = 0.019144 3.58597e-09 Force max component initial, final = 0.0148914 1.19674e-09 Final line search alpha, max atom move = 0.5 5.98371e-10 Iterations, force evaluations = 731 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96045 | 0.96045 | 0.96045 | 0.0 | 86.43 Neigh | 0.0054841 | 0.0054841 | 0.0054841 | 0.0 | 0.49 Comm | 0.036765 | 0.036765 | 0.036765 | 0.0 | 3.31 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.07 Other | | 0.1076 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54433 ave 54433 max 54433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54433 Ave neighs/atom = 469.25 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101713 -20.748273 -20.748273 -4.4735293 5.1827808 -7.4015541 -11.201815 -20.748273 0 101800 -20.748281 -20.748281 0.21262783 0.28965114 0.7073621 -0.35912974 -20.748281 0 101900 -20.748281 -20.748281 0.015645828 -0.26181315 0.12795521 0.18079542 -20.748281 0 102000 -20.748281 -20.748281 -0.0062322451 0.01132764 -0.060772792 0.030748417 -20.748281 0 102100 -20.748281 -20.748281 0.0013087396 0.011643622 0.0057205466 -0.01343795 -20.748281 0 102200 -20.748281 -20.748281 0.011381746 0.0026448677 0.0058505097 0.025649861 -20.748281 0 102300 -20.748281 -20.748281 -0.016264681 -0.023143704 -0.014960954 -0.010689384 -20.748281 0 102400 -20.748281 -20.748281 0.00040198778 0.0018371859 0.00054684168 -0.0011780643 -20.748281 0 102500 -20.748281 -20.748281 6.6491888e-05 8.5029354e-05 0.00014648573 -3.2039417e-05 -20.748281 0 102600 -20.748281 -20.748281 7.7725019e-06 1.0545701e-05 5.0672944e-06 7.7045106e-06 -20.748281 0 102700 -20.748281 -20.748281 1.7484419e-08 5.3134862e-08 -4.0682884e-08 4.000128e-08 -20.748281 0 102800 -20.748281 -20.748281 1.119918e-09 5.0928763e-09 -6.8473645e-10 -1.0483858e-09 -20.748281 0 102862 -20.748281 -20.748281 4.7759328e-10 -4.1087201e-10 -1.2167057e-11 1.8558189e-09 -20.748281 0 Loop time of 1.74665 on 1 procs for 1149 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7482732336 -20.748281315 -20.748281315 Force two-norm initial, final = 0.0187724 2.46219e-12 Force max component initial, final = 0.0142467 2.36028e-12 Final line search alpha, max atom move = 1 2.36028e-12 Iterations, force evaluations = 1149 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4993 | 1.4993 | 1.4993 | 0.0 | 85.84 Neigh | 0.0080764 | 0.0080764 | 0.0080764 | 0.0 | 0.46 Comm | 0.058383 | 0.058383 | 0.058383 | 0.0 | 3.34 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.02 Modify | 0.0012128 | 0.0012128 | 0.0012128 | 0.0 | 0.07 Other | | 0.1793 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54433 ave 54433 max 54433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54433 Ave neighs/atom = 469.25 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 : 102862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102862 -20.749324 -20.749324 -4.0729396 5.8003281 -7.2763985 -10.742748 -20.749324 0 102900 -20.749331 -20.749331 -0.59737858 -1.6099947 0.065988304 -0.24812933 -20.749331 0 103000 -20.749332 -20.749332 0.060772327 0.29584537 -0.12528738 0.011758987 -20.749332 0 103100 -20.749332 -20.749332 0.045338022 0.019409888 0.083369151 0.033235028 -20.749332 0 103200 -20.749332 -20.749332 0.050967371 0.054497349 0.018426756 0.079978009 -20.749332 0 103300 -20.749332 -20.749332 -0.0002904182 0.00038244181 -1.6521985e-05 -0.0012371744 -20.749332 0 103332 -20.749332 -20.749332 -7.4210417e-06 -6.1310611e-05 1.8584653e-05 2.0462833e-05 -20.749332 0 Loop time of 0.806743 on 1 procs for 470 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7493242516 -20.7493318048 -20.7493318048 Force two-norm initial, final = 0.018518 1.54036e-07 Force max component initial, final = 0.0136623 7.79678e-08 Final line search alpha, max atom move = 1 7.79678e-08 Iterations, force evaluations = 470 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66834 | 0.66834 | 0.66834 | 0.0 | 82.84 Neigh | 0.003634 | 0.003634 | 0.003634 | 0.0 | 0.45 Comm | 0.027279 | 0.027279 | 0.027279 | 0.0 | 3.38 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.06 Other | | 0.1069 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54433 ave 54433 max 54433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54433 Ave neighs/atom = 469.25 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103332 -20.750334 -20.750334 -3.907901 5.9759091 -7.3891199 -10.310492 -20.750334 0 103400 -20.75034 -20.75034 -0.002368978 0.62106414 -0.29208822 -0.33608286 -20.75034 0 103500 -20.750341 -20.750341 -0.098083888 -0.082782668 0.22803101 -0.4395 -20.750341 0 103600 -20.750341 -20.750341 -0.033196579 -0.085107802 0.008631114 -0.02311305 -20.750341 0 103700 -20.750341 -20.750341 -0.0093185479 -0.011121948 -0.0021549796 -0.014678716 -20.750341 0 103800 -20.750341 -20.750341 -0.00043746795 -0.0021699908 -0.0021670974 0.0030246844 -20.750341 0 103900 -20.750341 -20.750341 0.00013406918 0.00017693148 0.00010485673 0.00012041934 -20.750341 0 103902 -20.750341 -20.750341 -3.5555962e-05 -4.855819e-05 -1.6156862e-05 -4.1952833e-05 -20.750341 0 Loop time of 1.02694 on 1 procs for 570 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7503337454 -20.7503407684 -20.7503407684 Force two-norm initial, final = 0.0182478 9.29287e-08 Force max component initial, final = 0.0131122 6.17488e-08 Final line search alpha, max atom move = 1 6.17488e-08 Iterations, force evaluations = 570 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89314 | 0.89314 | 0.89314 | 0.0 | 86.97 Neigh | 0.01248 | 0.01248 | 0.01248 | 0.0 | 1.22 Comm | 0.028567 | 0.028567 | 0.028567 | 0.0 | 2.78 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.05 Other | | 0.09204 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54441 ave 54441 max 54441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54441 Ave neighs/atom = 469.319 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 : 103902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103902 -20.751294 -20.751294 -3.8464922 5.8399512 -7.5558505 -9.8235774 -20.751294 0 104000 -20.751301 -20.751301 -0.20876648 -0.014341115 -0.68576856 0.073810234 -20.751301 0 104100 -20.751301 -20.751301 0.075369593 0.14210243 0.1165273 -0.032520947 -20.751301 0 104200 -20.751301 -20.751301 -0.071549867 -0.063191764 -0.08608649 -0.065371348 -20.751301 0 104300 -20.751301 -20.751301 -0.010793958 -0.016390639 -0.016812785 0.0008215508 -20.751301 0 104400 -20.751301 -20.751301 -0.0038682871 0.0017833991 -8.197101e-05 -0.013306289 -20.751301 0 104500 -20.751301 -20.751301 0.0044810411 0.0056323707 0.0058776797 0.0019330728 -20.751301 0 104580 -20.751301 -20.751301 -0.0031530946 -0.0024685952 -0.0023094668 -0.0046812218 -20.751301 0 Loop time of 0.96004 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7512943128 -20.7513007516 -20.7513007516 Force two-norm initial, final = 0.0178109 7.58514e-06 Force max component initial, final = 0.0124926 5.95313e-06 Final line search alpha, max atom move = 1 5.95313e-06 Iterations, force evaluations = 678 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82352 | 0.82352 | 0.82352 | 0.0 | 85.78 Neigh | 0.0053658 | 0.0053658 | 0.0053658 | 0.0 | 0.56 Comm | 0.033575 | 0.033575 | 0.033575 | 0.0 | 3.50 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.07 Other | | 0.09678 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54461 ave 54461 max 54461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54461 Ave neighs/atom = 469.491 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 : 104580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104580 -20.752199 -20.752199 -3.4956868 6.3162232 -7.5792648 -9.2240189 -20.752199 0 104600 -20.752204 -20.752204 0.22724552 -2.3077378 1.8939929 1.0954815 -20.752204 0 104700 -20.752205 -20.752205 0.12552561 0.039426177 0.29987021 0.03728045 -20.752205 0 104800 -20.752205 -20.752205 -0.028192595 0.0060920917 -0.093473272 0.0028033952 -20.752205 0 104900 -20.752205 -20.752205 0.0027412073 -0.0056575921 0.021299791 -0.0074185767 -20.752205 0 105000 -20.752205 -20.752205 -0.0022873549 0.0051351273 -0.0052387193 -0.0067584727 -20.752205 0 105089 -20.752205 -20.752205 0.00021632635 0.00038173096 0.0007849518 -0.00051770371 -20.752205 0 Loop time of 1.00404 on 1 procs for 509 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7521988062 -20.752204574 -20.752204574 Force two-norm initial, final = 0.0175249 1.32292e-06 Force max component initial, final = 0.0117298 9.98195e-07 Final line search alpha, max atom move = 1 9.98195e-07 Iterations, force evaluations = 509 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8838 | 0.8838 | 0.8838 | 0.0 | 88.02 Neigh | 0.0039923 | 0.0039923 | 0.0039923 | 0.0 | 0.40 Comm | 0.02626 | 0.02626 | 0.02626 | 0.0 | 2.62 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.05 Other | | 0.08933 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54461 ave 54461 max 54461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54461 Ave neighs/atom = 469.491 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 : 105089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105089 -20.753038 -20.753038 -3.2389708 6.4866374 -7.6482774 -8.5552724 -20.753038 0 105100 -20.753043 -20.753043 3.5293462 3.373934 2.0055322 5.2085724 -20.753043 0 105200 -20.753043 -20.753043 0.043113763 0.27801508 -0.32931816 0.18064437 -20.753043 0 105300 -20.753044 -20.753044 -0.013844354 0.084264481 -0.091560681 -0.034236861 -20.753044 0 105400 -20.753044 -20.753044 -0.020541304 0.001827227 -0.016251867 -0.047199272 -20.753044 0 105500 -20.753044 -20.753044 0.029917874 0.034820087 0.024555416 0.030378121 -20.753044 0 105600 -20.753044 -20.753044 0.0068183349 0.011475271 0.0072115243 0.0017682093 -20.753044 0 105675 -20.753044 -20.753044 -0.0038646936 -0.0052223812 -0.0083118719 0.0019401723 -20.753044 0 Loop time of 0.845883 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 = -20.7530384796 -20.7530435469 -20.7530435469 Force two-norm initial, final = 0.0170736 1.29207e-05 Force max component initial, final = 0.0108791 1.05697e-05 Final line search alpha, max atom move = 1 1.05697e-05 Iterations, force evaluations = 586 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.725 | 0.725 | 0.725 | 0.0 | 85.71 Neigh | 0.0043919 | 0.0043919 | 0.0043919 | 0.0 | 0.52 Comm | 0.029638 | 0.029638 | 0.029638 | 0.0 | 3.50 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.07 Other | | 0.08608 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54461 ave 54461 max 54461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54461 Ave neighs/atom = 469.491 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 : 105675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105675 -20.753805 -20.753805 -2.761038 6.7647902 -7.7138679 -7.3340364 -20.753805 0 105700 -20.753809 -20.753809 1.0349354 1.1362088 0.94361786 1.0249795 -20.753809 0 105800 -20.75381 -20.75381 -0.0021071795 -0.036562848 0.016597754 0.013643556 -20.75381 0 105900 -20.75381 -20.75381 -0.00034621281 0.0023992656 -0.0025955625 -0.00084234145 -20.75381 0 106000 -20.75381 -20.75381 -8.9511263e-05 -0.0001729404 -3.9666396e-05 -5.5926995e-05 -20.75381 0 106030 -20.75381 -20.75381 6.8590829e-08 5.6945372e-07 -8.5106379e-07 4.8738256e-07 -20.75381 0 Loop time of 0.516701 on 1 procs for 355 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 = -20.7538053674 -20.7538095786 -20.7538095786 Force two-norm initial, final = 0.0163097 1.63412e-07 Force max component initial, final = 0.00980888 3.15407e-08 Final line search alpha, max atom move = 0.5 1.57704e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4428 | 0.4428 | 0.4428 | 0.0 | 85.70 Neigh | 0.001816 | 0.001816 | 0.001816 | 0.0 | 0.35 Comm | 0.018244 | 0.018244 | 0.018244 | 0.0 | 3.53 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.08 Other | | 0.05334 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54461 ave 54461 max 54461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54461 Ave neighs/atom = 469.491 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 : 106030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106030 -20.754491 -20.754491 -2.6394067 6.8056783 -7.7442556 -6.9796427 -20.754491 0 106100 -20.754495 -20.754495 -0.29501453 0.12136784 -0.65589306 -0.35051838 -20.754495 0 106200 -20.754495 -20.754495 0.016175988 0.009476726 0.027923956 0.011127282 -20.754495 0 106260 -20.754495 -20.754495 -0.00030191081 -0.00073008894 -4.3139072e-05 -0.00013250441 -20.754495 0 Loop time of 0.54835 on 1 procs for 230 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7544909111 -20.7544945213 -20.7544945213 Force two-norm initial, final = 0.0160571 1.56052e-06 Force max component initial, final = 0.00984732 9.28295e-07 Final line search alpha, max atom move = 1 9.28295e-07 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48401 | 0.48401 | 0.48401 | 0.0 | 88.27 Neigh | 0.0025659 | 0.0025659 | 0.0025659 | 0.0 | 0.47 Comm | 0.012407 | 0.012407 | 0.012407 | 0.0 | 2.26 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.01 Modify | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.04 Other | | 0.04909 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54461 ave 54461 max 54461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54461 Ave neighs/atom = 469.491 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 : 106260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106260 -20.755087 -20.755087 -2.2923571 6.9554174 -7.7668253 -6.0656632 -20.755087 0 106300 -20.75509 -20.75509 -0.26591096 -0.62804916 -0.33422909 0.16454537 -20.75509 0 106400 -20.75509 -20.75509 -0.11804541 -0.12879989 0.14347032 -0.36880668 -20.75509 0 106500 -20.75509 -20.75509 -0.010089657 0.00090701245 -0.044391897 0.013215913 -20.75509 0 106600 -20.75509 -20.75509 -0.0051922841 -0.0062067678 0.011950307 -0.021320392 -20.75509 0 106700 -20.75509 -20.75509 -0.0037160038 -0.004578764 -0.0051480264 -0.0014212209 -20.75509 0 106800 -20.75509 -20.75509 0.00060402874 0.00040976838 0.00046841493 0.0009339029 -20.75509 0 106900 -20.75509 -20.75509 -5.3874781e-05 1.735585e-05 4.8229305e-05 -0.0002272095 -20.75509 0 106949 -20.75509 -20.75509 -1.5295129e-07 -3.2313953e-06 -3.5151671e-06 6.2877085e-06 -20.75509 0 Loop time of 1.23202 on 1 procs for 689 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7550868385 -20.7550897386 -20.7550897386 Force two-norm initial, final = 0.0155187 1.14389e-08 Force max component initial, final = 0.00987582 7.99511e-09 Final line search alpha, max atom move = 1 7.99511e-09 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0745 | 1.0745 | 1.0745 | 0.0 | 87.22 Neigh | 0.0022397 | 0.0022397 | 0.0022397 | 0.0 | 0.18 Comm | 0.03504 | 0.03504 | 0.03504 | 0.0 | 2.84 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.06 Other | | 0.1193 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54450 ave 54450 max 54450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54450 Ave neighs/atom = 469.397 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 : 106949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106949 -20.755585 -20.755585 -1.9132715 7.0984432 -7.7710452 -5.0672124 -20.755585 0 107000 -20.755587 -20.755587 0.01383558 0.018094483 -0.016043914 0.039456171 -20.755587 0 107100 -20.755587 -20.755587 0.083049571 0.10102678 0.013114145 0.13500779 -20.755587 0 107200 -20.755587 -20.755587 0.026538865 0.031267435 0.025979397 0.022369762 -20.755587 0 107300 -20.755587 -20.755587 0.00031596951 0.0036686973 0.00069020433 -0.0034109931 -20.755587 0 107400 -20.755587 -20.755587 -0.00080300911 0.0018367741 -0.003389809 -0.0008559925 -20.755587 0 107500 -20.755587 -20.755587 2.1997701e-06 -7.9363982e-07 -2.9046081e-06 1.0297558e-05 -20.755587 0 107600 -20.755587 -20.755587 -7.2882473e-07 -1.2027953e-06 -1.936534e-07 -7.9002549e-07 -20.755587 0 107700 -20.755587 -20.755587 -1.3776192e-08 -2.5803483e-08 -1.701735e-09 -1.3823358e-08 -20.755587 0 107789 -20.755587 -20.755587 -5.6547465e-10 -2.0933119e-10 -9.854998e-10 -5.0159297e-10 -20.755587 0 Loop time of 1.44535 on 1 procs for 840 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7555846884 -20.7555869315 -20.7555869315 Force two-norm initial, final = 0.0149903 1.84795e-12 Force max component initial, final = 0.00988101 1.25311e-12 Final line search alpha, max atom move = 1 1.25311e-12 Iterations, force evaluations = 840 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2425 | 1.2425 | 1.2425 | 0.0 | 85.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05203 | 0.05203 | 0.05203 | 0.0 | 3.60 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.06 Other | | 0.1497 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54450 ave 54450 max 54450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54450 Ave neighs/atom = 469.397 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 : 107789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107789 -20.755976 -20.755976 -1.503593 7.2312309 -7.7563851 -3.9856248 -20.755976 0 107800 -20.755978 -20.755978 0.093182118 0.13168816 0.064385803 0.083472387 -20.755978 0 107900 -20.755978 -20.755978 -0.001518192 -0.0017866728 -0.011766009 0.0089981062 -20.755978 0 108000 -20.755978 -20.755978 -0.0011328899 -0.00027366145 -0.0028013241 -0.00032368403 -20.755978 0 108100 -20.755978 -20.755978 1.113111e-05 -2.4000469e-06 -8.0015416e-06 4.3794917e-05 -20.755978 0 108144 -20.755978 -20.755978 3.6841408e-09 4.3509891e-09 -4.0870937e-09 1.0788527e-08 -20.755978 0 Loop time of 0.564833 on 1 procs for 355 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7559762905 -20.7559779581 -20.7559779581 Force two-norm initial, final = 0.0145009 3.16005e-09 Force max component initial, final = 0.00986223 6.47007e-10 Final line search alpha, max atom move = 0.5 3.23504e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48844 | 0.48844 | 0.48844 | 0.0 | 86.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018863 | 0.018863 | 0.018863 | 0.0 | 3.34 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.07 Other | | 0.05704 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54458 ave 54458 max 54458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54458 Ave neighs/atom = 469.466 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 : 108144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108144 -20.756254 -20.756254 -1.0639257 7.3530545 -7.72226 -2.8225717 -20.756254 0 108200 -20.756255 -20.756255 0.033322448 0.021068442 0.077196571 0.0017023298 -20.756255 0 108300 -20.756255 -20.756255 -0.057381448 -0.044531066 -0.014818339 -0.11279494 -20.756255 0 108400 -20.756255 -20.756255 2.9372634e-05 0.00067210343 0.0015689126 -0.0021528981 -20.756255 0 108486 -20.756255 -20.756255 0.00019081472 -7.6137425e-05 0.00011565223 0.00053292935 -20.756255 0 Loop time of 0.558059 on 1 procs for 342 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7562537324 -20.7562549415 -20.7562549415 Force two-norm initial, final = 0.0140871 8.69252e-07 Force max component initial, final = 0.00981873 6.77613e-07 Final line search alpha, max atom move = 1 6.77613e-07 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48777 | 0.48777 | 0.48777 | 0.0 | 87.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017689 | 0.017689 | 0.017689 | 0.0 | 3.17 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.06 Other | | 0.05217 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54506 ave 54506 max 54506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54506 Ave neighs/atom = 469.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108486 -20.756409 -20.756409 -0.59540325 7.4623566 -7.6681746 -1.5803918 -20.756409 0 108500 -20.75641 -20.75641 -0.15470542 -0.23306045 -0.057460749 -0.17359507 -20.75641 0 108600 -20.75641 -20.75641 -0.031866175 0.048474131 -0.076399787 -0.067672869 -20.75641 0 108700 -20.75641 -20.75641 -0.00013339411 0.00050101109 -0.0015256895 0.0006244961 -20.75641 0 108765 -20.75641 -20.75641 0.00096316085 0.00089563183 0.0016715074 0.00032234333 -20.75641 0 Loop time of 0.441547 on 1 procs for 279 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7564094825 -20.7564103859 -20.7564103859 Force two-norm initial, final = 0.0137906 2.46724e-06 Force max component initial, final = 0.00974988 2.12536e-06 Final line search alpha, max atom move = 1 2.12536e-06 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37473 | 0.37473 | 0.37473 | 0.0 | 84.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026108 | 0.026108 | 0.026108 | 0.0 | 5.91 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.06 Other | | 0.04037 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54506 ave 54506 max 54506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54506 Ave neighs/atom = 469.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108765 -20.756437 -20.756437 -0.099386976 7.5587749 -7.5926347 -0.26430116 -20.756437 0 108800 -20.756437 -20.756437 0.097057209 0.018948916 0.17468989 0.097532825 -20.756437 0 108900 -20.756437 -20.756437 0.026338335 0.058365956 -0.042957321 0.063606371 -20.756437 0 109000 -20.756437 -20.756437 3.2210313e-05 0.00015240507 1.9270216e-05 -7.504435e-05 -20.756437 0 109076 -20.756437 -20.756437 -5.5683713e-05 -9.8915642e-05 -4.5238397e-05 -2.2897099e-05 -20.756437 0 Loop time of 0.433031 on 1 procs for 311 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7564365084 -20.7564372958 -20.7564372958 Force two-norm initial, final = 0.0136554 2.01054e-07 Force max component initial, final = 0.00965379 1.25762e-07 Final line search alpha, max atom move = 1 1.25762e-07 Iterations, force evaluations = 311 621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37413 | 0.37413 | 0.37413 | 0.0 | 86.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015202 | 0.015202 | 0.015202 | 0.0 | 3.51 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.07 Other | | 0.04334 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54513 ave 54513 max 54513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54513 Ave neighs/atom = 469.94 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:03:23 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.12579 4.12579 4.12579 Created orthogonal box = (0 0 0) to (5.05304 2.91738 138.158) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.73739 5.83475 7.14608 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.6908 ghost atom cutoff = 12.6908 binsize = 6.3454, bins = 1 1 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.451 | 4.451 | 4.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -20.365144 -20.365144 1441.2642 -113.75843 -113.75843 4551.3095 -20.365144 0 100 -20.678647 -20.678647 -56.502693 -42.706297 -42.550418 -84.251363 -20.678647 0 200 -20.681095 -20.681095 -4.6039681 6.5448838 -18.35753 -1.9992581 -20.681095 0 300 -20.681727 -20.681727 -4.6533204 2.7425136 -1.9244246 -14.77805 -20.681727 0 400 -20.681813 -20.681813 -2.4562087 -14.592644 4.6595287 2.5644889 -20.681813 0 500 -20.681867 -20.681867 -1.5531488 -3.7020465 -1.7587662 0.80136623 -20.681867 0 600 -20.719817 -20.719817 66.353466 99.522959 239.07427 -139.53683 -20.719817 0 700 -20.741386 -20.741386 -24.93159 -50.58085 -13.805413 -10.408508 -20.741386 0 800 -20.747019 -20.747019 2.0557848 4.9807104 -4.7594132 5.9460571 -20.747019 0 900 -20.7532 -20.7532 9.4679783 26.836931 -16.35824 17.925244 -20.7532 0 1000 -20.754917 -20.754917 -0.16000737 2.1152052 3.235874 -5.8311013 -20.754917 0 1100 -20.755436 -20.755436 -24.836139 -24.911508 2.7659309 -52.362839 -20.755436 0 1200 -20.756001 -20.756001 -1.4364702 -1.5393616 -0.90960479 -1.8604441 -20.756001 0 1300 -20.756313 -20.756313 -12.703227 -20.069059 -2.4966331 -15.543989 -20.756313 0 1400 -20.756394 -20.756394 0.39143977 2.5539508 0.42199293 -1.8016244 -20.756394 0 1500 -20.756463 -20.756463 -0.51441219 11.575362 -8.7884435 -4.3301549 -20.756463 0 1600 -20.756546 -20.756546 0.092443307 0.56909824 -0.50541122 0.2136429 -20.756546 0 1700 -20.756598 -20.756598 0.75696747 1.7912505 1.8267904 -1.3471384 -20.756598 0 1800 -20.756602 -20.756602 -0.23683033 -0.14338023 -0.46685828 -0.10025248 -20.756602 0 1900 -20.756605 -20.756605 -0.1453007 -0.29253908 -0.1794715 0.036108473 -20.756605 0 2000 -20.756606 -20.756606 0.18076684 0.3142371 0.12466042 0.10340301 -20.756606 0 2100 -20.756606 -20.756606 -0.0074216227 0.17877669 -0.27501373 0.073972166 -20.756606 0 2200 -20.756606 -20.756606 0.20538088 0.27079611 -0.0025249848 0.34787153 -20.756606 0 2300 -20.756606 -20.756606 -0.0035121145 -0.0050818084 -0.0014416251 -0.0040129099 -20.756606 0 2400 -20.756606 -20.756606 -0.00051068891 -0.00060836547 0.00017365224 -0.0010973535 -20.756606 0 2465 -20.756606 -20.756606 2.8378349e-06 1.1159069e-05 -7.8170856e-06 5.1715217e-06 -20.756606 0 Loop time of 5.29673 on 1 procs for 2465 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.3651436665 -20.7566061535 -20.7566061535 Force two-norm initial, final = 6.27727 3.08877e-07 Force max component initial, final = 5.78557 4.79118e-08 Final line search alpha, max atom move = 0.5 2.39559e-08 Iterations, force evaluations = 2465 4925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5753 | 3.5753 | 3.5753 | 0.0 | 67.50 Neigh | 1.0521 | 1.0521 | 1.0521 | 0.0 | 19.86 Comm | 0.2177 | 0.2177 | 0.2177 | 0.0 | 4.11 Output | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4511 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7750 ave 7750 max 7750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55234 ave 55234 max 55234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55234 Ave neighs/atom = 476.155 Neighbor list builds = 768 Dangerous builds = 455 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2465 -20.753306 -20.753306 16.566245 -388.83166 399.60433 38.926068 -20.753306 0 2500 -20.755716 -20.755716 7.7596652 13.914788 -12.456412 21.82062 -20.755716 0 2600 -20.755883 -20.755883 0.93948767 -0.79347581 5.1653694 -1.5534306 -20.755883 0 2700 -20.755927 -20.755927 -0.071791646 -2.9333167 -0.24932977 2.9672715 -20.755927 0 2800 -20.75594 -20.75594 -3.1751783 -3.4627956 -1.7720529 -4.2906863 -20.75594 0 2900 -20.755955 -20.755955 -0.52910314 0.8904962 -0.93864075 -1.5391649 -20.755955 0 3000 -20.755956 -20.755956 -0.30979103 -0.12719862 -0.36029439 -0.44188007 -20.755956 0 3100 -20.755957 -20.755957 -0.063676125 0.058050217 0.012189234 -0.26126783 -20.755957 0 3200 -20.755957 -20.755957 -0.0044934486 0.012339209 -0.0098908244 -0.01592873 -20.755957 0 3300 -20.755957 -20.755957 -0.0062930148 -9.119794e-06 -0.010320965 -0.0085489592 -20.755957 0 3400 -20.755958 -20.755958 0.017280105 0.043291354 0.0084536761 9.5286472e-05 -20.755958 0 3500 -20.755958 -20.755958 0.010087148 0.0013231764 0.012569652 0.016368617 -20.755958 0 3600 -20.755958 -20.755958 -0.0029206701 -0.0023102686 0.0058895836 -0.012341325 -20.755958 0 3700 -20.755958 -20.755958 0.0097134653 0.01289472 0.016517555 -0.0002718787 -20.755958 0 3800 -20.755958 -20.755958 0.00019895154 -0.00016552919 0.00038952795 0.00037285586 -20.755958 0 3882 -20.755958 -20.755958 0.00035641561 0.00052460403 -0.00012637083 0.00067101363 -20.755958 0 Loop time of 2.15466 on 1 procs for 1417 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 = -20.7533059166 -20.7559575221 -20.7559575221 Force two-norm initial, final = 0.711116 1.16239e-06 Force max component initial, final = 0.508042 8.53064e-07 Final line search alpha, max atom move = 1 8.53064e-07 Iterations, force evaluations = 1417 2831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.791 | 1.791 | 1.791 | 0.0 | 83.12 Neigh | 0.072265 | 0.072265 | 0.072265 | 0.0 | 3.35 Comm | 0.076933 | 0.076933 | 0.076933 | 0.0 | 3.57 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2141 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54358 ave 54358 max 54358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54358 Ave neighs/atom = 468.603 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 : 3882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3882 -20.708856 -20.708856 188.26835 -220.4632 297.88731 487.38095 -20.708856 0 3900 -20.718634 -20.718634 20.431691 -6.8802824 51.114901 17.060453 -20.718634 0 4000 -20.719755 -20.719755 -7.7205272 -9.6134818 -7.5128818 -6.0352178 -20.719755 0 4100 -20.719763 -20.719763 -0.22061416 0.15351058 -0.59356622 -0.22178683 -20.719763 0 4200 -20.719767 -20.719767 -0.11166324 -0.14536664 -0.096111371 -0.093511715 -20.719767 0 4300 -20.719767 -20.719767 -0.0071585973 0.058206502 0.035119579 -0.11480187 -20.719767 0 4400 -20.719767 -20.719767 0.00025247348 -0.0035231949 -0.0020419744 0.0063225897 -20.719767 0 4500 -20.719767 -20.719767 4.2791511e-07 -3.2732109e-06 3.0965169e-06 1.4604393e-06 -20.719767 0 4600 -20.719767 -20.719767 -3.3594153e-06 -3.0002395e-06 -2.7992816e-06 -4.2787249e-06 -20.719767 0 4700 -20.719767 -20.719767 -1.7341479e-07 -1.8671797e-07 -1.8559674e-07 -1.4792966e-07 -20.719767 0 4800 -20.719767 -20.719767 6.9066647e-09 -8.7180661e-09 2.0640347e-08 8.7977136e-09 -20.719767 0 4847 -20.719767 -20.719767 2.6841611e-09 9.9399889e-09 2.0413155e-09 -3.928821e-09 -20.719767 0 Loop time of 1.52581 on 1 procs for 965 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7088558258 -20.7197670667 -20.7197670667 Force two-norm initial, final = 0.799464 1.43784e-11 Force max component initial, final = 0.619666 1.26661e-11 Final line search alpha, max atom move = 1 1.26661e-11 Iterations, force evaluations = 965 1927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.26 | 1.26 | 1.26 | 0.0 | 82.58 Neigh | 0.061821 | 0.061821 | 0.061821 | 0.0 | 4.05 Comm | 0.054885 | 0.054885 | 0.054885 | 0.0 | 3.60 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.07 Other | | 0.1479 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54377 ave 54377 max 54377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54377 Ave neighs/atom = 468.767 Neighbor list builds = 53 Dangerous builds = 36 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4847 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4847 -20.719754 -20.719754 0.05957785 -0.040571407 0.063829345 0.15547561 -20.719754 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4847 -20.719754 -20.719754 0.05957785 -0.040571407 0.063829345 0.15547561 -20.719754 0 4900 -20.719754 -20.719754 0.0078795225 0.025519202 -0.0031290232 0.0012483883 -20.719754 0 5000 -20.719754 -20.719754 -0.0021484139 -0.0018388327 -0.0023121814 -0.0022942275 -20.719754 0 5100 -20.719754 -20.719754 1.0243393e-05 -2.7060034e-06 1.3989654e-05 1.9446527e-05 -20.719754 0 5166 -20.719754 -20.719754 -2.07569e-07 1.3866527e-06 -2.6287109e-06 6.1935123e-07 -20.719754 0 Loop time of 0.436656 on 1 procs for 319 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7197543818 -20.7197543959 -20.7197543959 Force two-norm initial, final = 0.000282655 3.93905e-09 Force max component initial, final = 0.000197908 3.34614e-09 Final line search alpha, max atom move = 1 3.34614e-09 Iterations, force evaluations = 319 637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37642 | 0.37642 | 0.37642 | 0.0 | 86.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015978 | 0.015978 | 0.015978 | 0.0 | 3.66 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.07 Other | | 0.0439 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5166 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5166 -20.719754 -20.719754 0.0094518139 -0.0062670961 0.012039175 0.022583363 -20.719754 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5166 -20.719754 -20.719754 0.0094518139 -0.0062670961 0.012039175 0.022583363 -20.719754 0 5200 -20.719754 -20.719754 0.0084549668 0.016032124 0.042293997 -0.03296122 -20.719754 0 5300 -20.719754 -20.719754 0.00010809438 -0.0011132421 0.0011369765 0.00030054873 -20.719754 0 5400 -20.719754 -20.719754 2.9326381e-05 -8.164855e-08 2.1880962e-05 6.617983e-05 -20.719754 0 5473 -20.719754 -20.719754 -2.5001478e-08 1.5655182e-07 -1.0469555e-07 -1.268607e-07 -20.719754 0 Loop time of 0.540432 on 1 procs for 307 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.719754037 -20.7197540496 -20.7197540496 Force two-norm initial, final = 0.000170479 4.92969e-10 Force max component initial, final = 6.32335e-05 1.99278e-10 Final line search alpha, max atom move = 1 1.99278e-10 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46872 | 0.46872 | 0.46872 | 0.0 | 86.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026668 | 0.026668 | 0.026668 | 0.0 | 4.93 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.06 Other | | 0.04465 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5473 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5473 -20.719766 -20.719766 -0.040670484 0.02802614 -0.039736827 -0.11030077 -20.719766 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5473 -20.719766 -20.719766 -0.040670484 0.02802614 -0.039736827 -0.11030077 -20.719766 0 5500 -20.719766 -20.719766 0.015840765 0.042491309 -0.00035439238 0.0053853786 -20.719766 0 5600 -20.719766 -20.719766 -0.020099587 -0.030138326 -0.0036781562 -0.026482278 -20.719766 0 5700 -20.719766 -20.719766 -0.0021265593 0.0016432851 -0.0054872102 -0.0025357528 -20.719766 0 5800 -20.719766 -20.719766 -0.00065770716 -0.00074071214 -0.00089214632 -0.00034026301 -20.719766 0 5865 -20.719766 -20.719766 -2.1064337e-07 4.3272351e-06 -3.4626337e-06 -1.4965316e-06 -20.719766 0 Loop time of 0.582701 on 1 procs for 392 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7197660154 -20.7197660286 -20.7197660286 Force two-norm initial, final = 0.00022944 2.01721e-07 Force max component initial, final = 0.000140404 4.2809e-08 Final line search alpha, max atom move = 0.5 2.14045e-08 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50676 | 0.50676 | 0.50676 | 0.0 | 86.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019704 | 0.019704 | 0.019704 | 0.0 | 3.38 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.06 Other | | 0.05577 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5865 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5865 -20.719758 -20.719758 0.026637242 -0.018324745 0.026381625 0.071854847 -20.719758 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5865 -20.719758 -20.719758 0.026637242 -0.018324745 0.026381625 0.071854847 -20.719758 0 5900 -20.719758 -20.719758 -0.00023304523 -0.00096432931 -0.00045026885 0.00071546246 -20.719758 0 6000 -20.719758 -20.719758 -3.6059039e-05 -4.0098266e-05 -2.3751118e-05 -4.4327734e-05 -20.719758 0 6100 -20.719758 -20.719758 3.1485001e-06 6.1092211e-06 1.3658209e-06 1.9704584e-06 -20.719758 0 6200 -20.719758 -20.719758 4.4087821e-08 -2.2940741e-08 1.6771194e-06 -1.5219152e-06 -20.719758 0 6233 -20.719758 -20.719758 -9.7427817e-10 5.7092008e-08 2.7107214e-08 -8.7122057e-08 -20.719758 0 Loop time of 0.562295 on 1 procs for 368 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 = -20.7197584951 -20.7197584985 -20.7197584985 Force two-norm initial, final = 0.000132544 2.9729e-10 Force max component initial, final = 9.14654e-05 1.10899e-10 Final line search alpha, max atom move = 0.5 5.54497e-11 Iterations, force evaluations = 368 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48185 | 0.48185 | 0.48185 | 0.0 | 85.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019708 | 0.019708 | 0.019708 | 0.0 | 3.50 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.06 Other | | 0.06028 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6233 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6233 -20.719754 -20.719754 0.014106124 -0.0097542304 0.013438831 0.038633771 -20.719754 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6233 -20.719754 -20.719754 0.014106124 -0.0097542304 0.013438831 0.038633771 -20.719754 0 6300 -20.719754 -20.719754 0.017367548 0.010416702 0.029406604 0.012279337 -20.719754 0 6400 -20.719754 -20.719754 0.0026753184 0.0024695679 0.0036734229 0.0018829646 -20.719754 0 6419 -20.719754 -20.719754 -0.0010853079 0.00052815648 -0.0054023201 0.0016182401 -20.719754 0 Loop time of 0.265254 on 1 procs for 186 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 = -20.7197540464 -20.7197540496 -20.7197540496 Force two-norm initial, final = 9.98017e-05 7.26029e-06 Force max component initial, final = 4.91777e-05 6.87672e-06 Final line search alpha, max atom move = 1 6.87672e-06 Iterations, force evaluations = 186 371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22859 | 0.22859 | 0.22859 | 0.0 | 86.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092125 | 0.0092125 | 0.0092125 | 0.0 | 3.47 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.07 Other | | 0.02723 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6419 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6419 -20.719753 -20.719753 0.00048922973 -0.0006519738 -0.0049089563 0.0070286193 -20.719753 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6419 -20.719753 -20.719753 0.00048922973 -0.0006519738 -0.0049089563 0.0070286193 -20.719753 0 6500 -20.719753 -20.719753 -0.0010185646 -0.0077729332 -0.0013868424 0.0061040818 -20.719753 0 6504 -20.719753 -20.719753 0.0061562094 0.0051153118 0.0076288449 0.0057244715 -20.719753 0 Loop time of 0.120404 on 1 procs for 85 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.719752679 -20.7197526821 -20.7197526821 Force two-norm initial, final = 8.39732e-05 1.37973e-05 Force max component initial, final = 2.9519e-05 9.71091e-06 Final line search alpha, max atom move = 1 9.71091e-06 Iterations, force evaluations = 85 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10314 | 0.10314 | 0.10314 | 0.0 | 85.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042183 | 0.0042183 | 0.0042183 | 0.0 | 3.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.02 Modify | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.06 Other | | 0.01293 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6504 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6504 -20.719754 -20.719754 -0.0048002551 0.012509092 -0.0048225675 -0.02208729 -20.719754 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6504 -20.719754 -20.719754 -0.0048002551 0.012509092 -0.0048225675 -0.02208729 -20.719754 0 6600 -20.719754 -20.719754 0.0020500147 0.0012411115 0.0017503357 0.003158597 -20.719754 0 6700 -20.719754 -20.719754 -0.00030451197 -0.00033824341 -0.00037272111 -0.00020257139 -20.719754 0 6800 -20.719754 -20.719754 3.1401471e-05 5.1499165e-05 6.3809324e-05 -2.1104077e-05 -20.719754 0 6859 -20.719754 -20.719754 1.2041091e-08 1.7515334e-07 -1.3898829e-07 -4.1779275e-11 -20.719754 0 Loop time of 0.521268 on 1 procs for 355 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 = -20.7197543927 -20.7197543959 -20.7197543959 Force two-norm initial, final = 9.04475e-05 1.2286e-08 Force max component initial, final = 3.37566e-05 2.74884e-09 Final line search alpha, max atom move = 0.5 1.37442e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44717 | 0.44717 | 0.44717 | 0.0 | 85.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019453 | 0.019453 | 0.019453 | 0.0 | 3.73 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.07 Other | | 0.05418 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6859 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6859 -20.719753 -20.719753 0.0070535153 -0.004775461 0.0078543483 0.018081659 -20.719753 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6859 -20.719753 -20.719753 0.0070535153 -0.004775461 0.0078543483 0.018081659 -20.719753 0 6900 -20.719753 -20.719753 -0.0013142713 -0.0038919026 0.00085496104 -0.00090587223 -20.719753 0 7000 -20.719753 -20.719753 -0.0021186621 0.0019564031 -0.0045808313 -0.0037315581 -20.719753 0 7100 -20.719753 -20.719753 0.00062428301 -0.00038960876 0.0020647819 0.0001976759 -20.719753 0 7200 -20.719753 -20.719753 5.1926723e-05 8.354369e-05 -4.302191e-05 0.00011525839 -20.719753 0 7230 -20.719753 -20.719753 3.9284358e-05 0.00020664188 -0.0001423735 5.3584688e-05 -20.719753 0 Loop time of 0.521506 on 1 procs for 371 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 = -20.7197531531 -20.7197531539 -20.7197531539 Force two-norm initial, final = 4.96049e-05 3.30655e-07 Force max component initial, final = 2.30165e-05 2.63039e-07 Final line search alpha, max atom move = 1 2.63039e-07 Iterations, force evaluations = 371 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45021 | 0.45021 | 0.45021 | 0.0 | 86.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018187 | 0.018187 | 0.018187 | 0.0 | 3.49 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.07 Other | | 0.05261 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7230 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7230 -20.719753 -20.719753 0.0039600095 -0.0024253929 0.0044757836 0.0098296378 -20.719753 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7230 -20.719753 -20.719753 0.0039600095 -0.0024253929 0.0044757836 0.0098296378 -20.719753 0 7300 -20.719753 -20.719753 -0.0021129288 -0.0044553945 0.0032294985 -0.0051128903 -20.719753 0 7400 -20.719753 -20.719753 -6.2873691e-08 -3.3652674e-08 -1.5643049e-07 1.4620874e-09 -20.719753 0 7492 -20.719753 -20.719753 2.7955773e-10 9.2483751e-10 -3.3522576e-10 2.4906142e-10 -20.719753 0 Loop time of 0.361524 on 1 procs for 262 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7197526813 -20.7197526821 -20.7197526821 Force two-norm initial, final = 4.42284e-05 1.82633e-12 Force max component initial, final = 1.63411e-05 1.17724e-12 Final line search alpha, max atom move = 1 1.17724e-12 Iterations, force evaluations = 262 523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31269 | 0.31269 | 0.31269 | 0.0 | 86.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01262 | 0.01262 | 0.01262 | 0.0 | 3.49 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.07 Other | | 0.03593 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7492 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7492 -20.719753 -20.719753 0.00078787185 -0.00048849754 0.0013818521 0.001470261 -20.719753 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7492 -20.719753 -20.719753 0.00078787185 -0.00048849754 0.0013818521 0.001470261 -20.719753 0 7500 -20.719753 -20.719753 0.000842562 -0.0025163488 0.012518842 -0.0074748068 -20.719753 0 7600 -20.719753 -20.719753 1.9969552e-05 -0.00024590878 0.00021001094 9.58065e-05 -20.719753 0 7700 -20.719753 -20.719753 6.5682827e-08 6.3444136e-08 5.9588244e-10 1.3300846e-07 -20.719753 0 7800 -20.719753 -20.719753 4.2085062e-09 4.3555692e-09 5.3635316e-09 2.9064178e-09 -20.719753 0 7809 -20.719753 -20.719753 8.0732273e-10 2.0871099e-11 2.5649259e-09 -1.6382885e-10 -20.719753 0 Loop time of 0.44989 on 1 procs for 317 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 = -20.7197529799 -20.7197529807 -20.7197529807 Force two-norm initial, final = 4.17869e-05 6.77286e-12 Force max component initial, final = 1.52698e-05 3.26494e-12 Final line search alpha, max atom move = 0.5 1.63247e-12 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38884 | 0.38884 | 0.38884 | 0.0 | 86.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015475 | 0.015475 | 0.015475 | 0.0 | 3.44 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.07 Other | | 0.04517 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7809 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7809 -20.719753 -20.719753 -1.5178746e-07 -2.5391645e-05 -0.00028379073 0.00030872701 -20.719753 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7809 -20.719753 -20.719753 -1.5178746e-07 -2.5391645e-05 -0.00028379073 0.00030872701 -20.719753 0 7900 -20.719753 -20.719753 0.00054422298 -0.0010968135 0.0033435231 -0.00061404071 -20.719753 0 8000 -20.719753 -20.719753 -0.00042610347 -0.00021022074 -0.00056059352 -0.00050749615 -20.719753 0 8100 -20.719753 -20.719753 -9.6402091e-05 -3.3394503e-05 -0.00022907913 -2.6732637e-05 -20.719753 0 8179 -20.719753 -20.719753 0.00022814554 0.00031778098 0.00012389187 0.00024276377 -20.719753 0 Loop time of 0.518246 on 1 procs for 370 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 = -20.7197527349 -20.7197527351 -20.7197527351 Force two-norm initial, final = 2.08481e-05 5.43175e-07 Force max component initial, final = 7.50031e-06 4.0451e-07 Final line search alpha, max atom move = 1 4.0451e-07 Iterations, force evaluations = 370 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44668 | 0.44668 | 0.44668 | 0.0 | 86.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018036 | 0.018036 | 0.018036 | 0.0 | 3.48 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.07 Other | | 0.05308 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8179 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8179 -20.719753 -20.719753 -0.00055522081 0.00082826398 -0.00096896862 -0.0015249578 -20.719753 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8179 -20.719753 -20.719753 -0.00055522081 0.00082826398 -0.00096896862 -0.0015249578 -20.719753 0 8200 -20.719753 -20.719753 0.0018131758 0.0019744114 0.0028987799 0.00056633606 -20.719753 0 8300 -20.719753 -20.719753 -0.00022356807 0.00048123313 -0.00038551954 -0.0007664178 -20.719753 0 8400 -20.719753 -20.719753 -7.6248929e-05 -0.0001485944 -0.00019636491 0.00011621252 -20.719753 0 8500 -20.719753 -20.719753 4.0633088e-06 3.0461232e-06 5.2563175e-06 3.8874856e-06 -20.719753 0 8600 -20.719753 -20.719753 -7.0268808e-08 1.4684513e-08 9.9461003e-09 -2.3543704e-07 -20.719753 0 8700 -20.719753 -20.719753 -1.4718573e-07 -6.5101515e-08 -7.2565464e-08 -3.0389021e-07 -20.719753 0 8750 -20.719753 -20.719753 8.9556209e-08 5.5721597e-08 8.1257496e-08 1.3168953e-07 -20.719753 0 Loop time of 0.827993 on 1 procs for 571 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7197526819 -20.7197526821 -20.7197526821 Force two-norm initial, final = 2.10056e-05 2.10649e-10 Force max component initial, final = 7.76675e-06 1.6763e-10 Final line search alpha, max atom move = 1 1.6763e-10 Iterations, force evaluations = 571 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71233 | 0.71233 | 0.71233 | 0.0 | 86.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029107 | 0.029107 | 0.029107 | 0.0 | 3.52 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.07 Other | | 0.08584 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8750 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8750 -20.719753 -20.719753 -0.0015664761 0.0010464115 -0.0019018367 -0.003844003 -20.719753 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8750 -20.719753 -20.719753 -0.0015664761 0.0010464115 -0.0019018367 -0.003844003 -20.719753 0 8800 -20.719753 -20.719753 -0.00055224809 -0.0019169393 -0.00083731853 0.0010975136 -20.719753 0 8818 -20.719753 -20.719753 9.6322681e-05 -4.7004281e-06 -0.00049863179 0.00079230026 -20.719753 0 Loop time of 0.0947421 on 1 procs for 68 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 = -20.7197528215 -20.7197528217 -20.7197528217 Force two-norm initial, final = 2.16642e-05 1.46154e-06 Force max component initial, final = 8.03531e-06 1.00853e-06 Final line search alpha, max atom move = 1 1.00853e-06 Iterations, force evaluations = 68 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081929 | 0.081929 | 0.081929 | 0.0 | 86.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032458 | 0.0032458 | 0.0032458 | 0.0 | 3.43 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.08 Other | | 0.009469 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8818 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8818 -20.719753 -20.719753 0.00097804858 -0.00059528802 0.00055410907 0.0029753247 -20.719753 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8818 -20.719753 -20.719753 0.00097804858 -0.00059528802 0.00055410907 0.0029753247 -20.719753 0 8854 -20.719753 -20.719753 -2.4121347e-06 -5.0793207e-05 -3.4287575e-05 7.7844379e-05 -20.719753 0 Loop time of 0.0493829 on 1 procs for 36 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7197527278 -20.7197527278 -20.7197527278 Force two-norm initial, final = 1.1212e-05 3.39636e-07 Force max component initial, final = 4.04996e-06 1.6911e-07 Final line search alpha, max atom move = 0.5 8.45552e-08 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042694 | 0.042694 | 0.042694 | 0.0 | 86.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017059 | 0.0017059 | 0.0017059 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.07 Other | | 0.004951 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8854 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8854 -20.719753 -20.719753 0.00068352982 -0.00050742364 0.00081620645 0.0017418066 -20.719753 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8854 -20.719753 -20.719753 0.00068352982 -0.00050742364 0.00081620645 0.0017418066 -20.719753 0 8897 -20.719753 -20.719753 0.0022869075 0.0020370996 0.0016158742 0.0032077486 -20.719753 0 Loop time of 0.0650201 on 1 procs for 43 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 = -20.7197526821 -20.7197526821 -20.7197526821 Force two-norm initial, final = 1.0765e-05 5.35817e-06 Force max component initial, final = 3.994e-06 4.08321e-06 Final line search alpha, max atom move = 1 4.08321e-06 Iterations, force evaluations = 43 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055909 | 0.055909 | 0.055909 | 0.0 | 85.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022242 | 0.0022242 | 0.0022242 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.07 Other | | 0.006843 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8897 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8897 -20.719753 -20.719753 0.0027770644 0.0017144256 0.0022641215 0.0043526461 -20.719753 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8897 -20.719753 -20.719753 0.0027770644 0.0017144256 0.0022641215 0.0043526461 -20.719753 0 8900 -20.719753 -20.719753 8.6401545e-06 0.0021287088 -0.0027136715 0.00061088313 -20.719753 0 9000 -20.719753 -20.719753 0.00073989054 0.0011973229 0.0010474947 -2.5146074e-05 -20.719753 0 9048 -20.719753 -20.719753 -7.3374889e-05 -6.1576634e-05 -0.00015396727 -4.5807576e-06 -20.719753 0 Loop time of 0.227726 on 1 procs for 151 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 = -20.7197526845 -20.7197526845 -20.7197526845 Force two-norm initial, final = 1.23939e-05 2.64298e-07 Force max component initial, final = 5.54057e-06 1.95988e-07 Final line search alpha, max atom move = 1 1.95988e-07 Iterations, force evaluations = 151 301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19586 | 0.19586 | 0.19586 | 0.0 | 86.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079463 | 0.0079463 | 0.0079463 | 0.0 | 3.49 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.06 Other | | 0.02374 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54378 ave 54378 max 54378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54378 Ave neighs/atom = 468.776 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:15 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.12579 4.12579 4.12579 Created orthogonal box = (0 0 0) to (5.05304 2.91738 138.158) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.73739 5.83475 7.14608 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.6908 ghost atom cutoff = 12.6908 binsize = 6.3454, bins = 1 1 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.451 | 4.451 | 4.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -20.365144 -20.365144 1441.2642 -113.75843 -113.75843 4551.3095 -20.365144 0 100 -20.678647 -20.678647 -56.502693 -42.706297 -42.550418 -84.251363 -20.678647 0 200 -20.681095 -20.681095 -4.6039681 6.5448838 -18.35753 -1.9992581 -20.681095 0 300 -20.681727 -20.681727 -4.6533204 2.7425136 -1.9244246 -14.77805 -20.681727 0 400 -20.681813 -20.681813 -2.4562087 -14.592644 4.6595287 2.5644889 -20.681813 0 500 -20.681867 -20.681867 -1.5531488 -3.7020465 -1.7587662 0.80136623 -20.681867 0 600 -20.719817 -20.719817 66.353466 99.522959 239.07427 -139.53683 -20.719817 0 700 -20.741386 -20.741386 -24.93159 -50.58085 -13.805413 -10.408508 -20.741386 0 800 -20.747019 -20.747019 2.0557848 4.9807104 -4.7594132 5.9460571 -20.747019 0 900 -20.7532 -20.7532 9.4679783 26.836931 -16.35824 17.925244 -20.7532 0 1000 -20.754917 -20.754917 -0.16000737 2.1152052 3.235874 -5.8311013 -20.754917 0 1100 -20.755436 -20.755436 -24.836139 -24.911508 2.7659309 -52.362839 -20.755436 0 1200 -20.756001 -20.756001 -1.4364702 -1.5393616 -0.90960479 -1.8604441 -20.756001 0 1300 -20.756313 -20.756313 -12.703227 -20.069059 -2.4966331 -15.543989 -20.756313 0 1400 -20.756394 -20.756394 0.39143977 2.5539508 0.42199293 -1.8016244 -20.756394 0 1500 -20.756463 -20.756463 -0.51441219 11.575362 -8.7884435 -4.3301549 -20.756463 0 1600 -20.756546 -20.756546 0.092443307 0.56909824 -0.50541122 0.2136429 -20.756546 0 1700 -20.756598 -20.756598 0.75696747 1.7912505 1.8267904 -1.3471384 -20.756598 0 1800 -20.756602 -20.756602 -0.23683033 -0.14338023 -0.46685828 -0.10025248 -20.756602 0 1900 -20.756605 -20.756605 -0.1453007 -0.29253908 -0.1794715 0.036108473 -20.756605 0 2000 -20.756606 -20.756606 0.18076684 0.3142371 0.12466042 0.10340301 -20.756606 0 2100 -20.756606 -20.756606 -0.0074216227 0.17877669 -0.27501373 0.073972166 -20.756606 0 2200 -20.756606 -20.756606 0.20538088 0.27079611 -0.0025249848 0.34787153 -20.756606 0 2300 -20.756606 -20.756606 -0.0035121145 -0.0050818084 -0.0014416251 -0.0040129099 -20.756606 0 2400 -20.756606 -20.756606 -0.00051068891 -0.00060836547 0.00017365224 -0.0010973535 -20.756606 0 2465 -20.756606 -20.756606 2.8378349e-06 1.1159069e-05 -7.8170856e-06 5.1715217e-06 -20.756606 0 Loop time of 5.54163 on 1 procs for 2465 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.3651436665 -20.7566061535 -20.7566061535 Force two-norm initial, final = 6.27727 3.08877e-07 Force max component initial, final = 5.78557 4.79118e-08 Final line search alpha, max atom move = 0.5 2.39559e-08 Iterations, force evaluations = 2465 4925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7761 | 3.7761 | 3.7761 | 0.0 | 68.14 Neigh | 0.98841 | 0.98841 | 0.98841 | 0.0 | 17.84 Comm | 0.22695 | 0.22695 | 0.22695 | 0.0 | 4.10 Output | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5495 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7750 ave 7750 max 7750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55234 ave 55234 max 55234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55234 Ave neighs/atom = 476.155 Neighbor list builds = 768 Dangerous builds = 455 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2465 -20.753306 -20.753306 16.566245 -388.83166 399.60433 38.926068 -20.753306 0 2500 -20.755716 -20.755716 7.7596652 13.914788 -12.456412 21.82062 -20.755716 0 2600 -20.755883 -20.755883 0.93948767 -0.79347581 5.1653694 -1.5534306 -20.755883 0 2700 -20.755927 -20.755927 -0.071791646 -2.9333167 -0.24932977 2.9672715 -20.755927 0 2800 -20.75594 -20.75594 -3.1751783 -3.4627956 -1.7720529 -4.2906863 -20.75594 0 2900 -20.755955 -20.755955 -0.52910314 0.8904962 -0.93864075 -1.5391649 -20.755955 0 3000 -20.755956 -20.755956 -0.30979103 -0.12719862 -0.36029439 -0.44188007 -20.755956 0 3100 -20.755957 -20.755957 -0.063676125 0.058050217 0.012189234 -0.26126783 -20.755957 0 3200 -20.755957 -20.755957 -0.0044934486 0.012339209 -0.0098908244 -0.01592873 -20.755957 0 3300 -20.755957 -20.755957 -0.0062930148 -9.119794e-06 -0.010320965 -0.0085489592 -20.755957 0 3400 -20.755958 -20.755958 0.017280105 0.043291354 0.0084536761 9.5286472e-05 -20.755958 0 3500 -20.755958 -20.755958 0.010087148 0.0013231764 0.012569652 0.016368617 -20.755958 0 3600 -20.755958 -20.755958 -0.0029206701 -0.0023102686 0.0058895836 -0.012341325 -20.755958 0 3700 -20.755958 -20.755958 0.0097134653 0.01289472 0.016517555 -0.0002718787 -20.755958 0 3800 -20.755958 -20.755958 0.00019895154 -0.00016552919 0.00038952795 0.00037285586 -20.755958 0 3882 -20.755958 -20.755958 0.00035641561 0.00052460403 -0.00012637083 0.00067101363 -20.755958 0 Loop time of 3.03305 on 1 procs for 1417 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7533059166 -20.7559575221 -20.7559575221 Force two-norm initial, final = 0.711116 1.16239e-06 Force max component initial, final = 0.508042 8.53064e-07 Final line search alpha, max atom move = 1 8.53064e-07 Iterations, force evaluations = 1417 2831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5111 | 2.5111 | 2.5111 | 0.0 | 82.79 Neigh | 0.089087 | 0.089087 | 0.089087 | 0.0 | 2.94 Comm | 0.093857 | 0.093857 | 0.093857 | 0.0 | 3.09 Output | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3386 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54358 ave 54358 max 54358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54358 Ave neighs/atom = 468.603 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 : 3882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3882 -20.756412 -20.756412 2.2761757 4.7503936 1.3599985 0.71813504 -20.756412 0 3900 -20.756412 -20.756412 -0.0055594276 0.0070348199 -0.021592887 -0.0021202156 -20.756412 0 3996 -20.756412 -20.756412 0.0042091924 0.0034318826 0.0040527224 0.0051429723 -20.756412 0 Loop time of 0.322906 on 1 procs for 114 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7564118244 -20.7564118938 -20.7564118938 Force two-norm initial, final = 0.00634992 9.41188e-06 Force max component initial, final = 0.00603975 6.539e-06 Final line search alpha, max atom move = 1 6.539e-06 Iterations, force evaluations = 114 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2574 | 0.2574 | 0.2574 | 0.0 | 79.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055528 | 0.0055528 | 0.0055528 | 0.0 | 1.72 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Modify | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.04 Other | | 0.0598 | | | 18.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54409 ave 54409 max 54409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54409 Ave neighs/atom = 469.043 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 : 3996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3996 -20.709076 -20.709076 186.62441 -222.4631 295.96399 486.37235 -20.709076 0 4000 -20.711953 -20.711953 -347.39465 -582.85619 -448.43839 -10.889364 -20.711953 0 4100 -20.719824 -20.719824 -1.3689354 15.708741 -36.2466 16.431053 -20.719824 0 4200 -20.719979 -20.719979 0.02578519 -0.73272628 0.17406365 0.6360182 -20.719979 0 4300 -20.71998 -20.71998 0.0060648358 0.014160726 0.030679114 -0.026645333 -20.71998 0 4400 -20.71998 -20.71998 -0.0061413339 -0.017493406 0.014744085 -0.01567468 -20.71998 0 4500 -20.71998 -20.71998 -0.011109171 0.035352189 -0.039063966 -0.029615737 -20.71998 0 4559 -20.71998 -20.71998 0.0018066332 0.0025786952 0.0038338587 -0.00099265427 -20.71998 0 Loop time of 1.20416 on 1 procs for 563 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.709076011 -20.7199798248 -20.7199798248 Force two-norm initial, final = 0.798223 7.19932e-06 Force max component initial, final = 0.618395 4.87632e-06 Final line search alpha, max atom move = 1 4.87632e-06 Iterations, force evaluations = 563 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92627 | 0.92627 | 0.92627 | 0.0 | 76.92 Neigh | 0.11008 | 0.11008 | 0.11008 | 0.0 | 9.14 Comm | 0.035028 | 0.035028 | 0.035028 | 0.0 | 2.91 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.05 Other | | 0.132 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4559 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4559 -20.719964 -20.719964 0.19715063 0.20654605 0.135789 0.24911685 -20.719964 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4559 -20.719964 -20.719964 0.19715063 0.20654605 0.135789 0.24911685 -20.719964 0 4600 -20.719964 -20.719964 -6.8740367e-05 -0.00023481223 -0.00062484617 0.00065343729 -20.719964 0 4659 -20.719964 -20.719964 0.00054608643 0.00062489895 0.0003750846 0.00063827576 -20.719964 0 Loop time of 0.173089 on 1 procs for 100 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 = -20.7199644526 -20.7199644653 -20.7199644653 Force two-norm initial, final = 0.000479767 1.43979e-06 Force max component initial, final = 0.000317108 8.1248e-07 Final line search alpha, max atom move = 0.5 4.0624e-07 Iterations, force evaluations = 100 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14699 | 0.14699 | 0.14699 | 0.0 | 84.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006182 | 0.006182 | 0.006182 | 0.0 | 3.57 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.06 Other | | 0.01978 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4659 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4659 -20.719961 -20.719961 0.27757933 0.0084424299 0.14693061 0.67736494 -20.719961 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4659 -20.719961 -20.719961 0.27757933 0.0084424299 0.14693061 0.67736494 -20.719961 0 4700 -20.719961 -20.719961 -0.024646134 -0.038420571 -0.014603563 -0.020914267 -20.719961 0 4800 -20.719962 -20.719962 -0.0019137464 -0.0040327165 0.0018995661 -0.0036080889 -20.719962 0 4900 -20.719962 -20.719962 -0.000113567 -0.0004728906 0.00050242756 -0.00037023795 -20.719962 0 5000 -20.719962 -20.719962 -1.0882341e-05 -1.7246987e-05 1.7607592e-06 -1.7160795e-05 -20.719962 0 5014 -20.719962 -20.719962 7.1068709e-09 -8.3696446e-08 -4.5228453e-08 1.5024551e-07 -20.719962 0 Loop time of 0.775529 on 1 procs for 355 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7199614691 -20.7199615039 -20.7199615039 Force two-norm initial, final = 0.000900124 1.04166e-09 Force max component initial, final = 0.000862238 1.91252e-10 Final line search alpha, max atom move = 0.5 9.5626e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64787 | 0.64787 | 0.64787 | 0.0 | 83.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042678 | 0.042678 | 0.042678 | 0.0 | 5.50 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.05 Other | | 0.08446 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5014 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5014 -20.719971 -20.719971 0.094877636 0.033820409 0.028246984 0.22256551 -20.719971 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5014 -20.719971 -20.719971 0.094877636 0.033820409 0.028246984 0.22256551 -20.719971 0 5100 -20.719971 -20.719971 0.0091455357 0.017771976 0.0066106825 0.0030539488 -20.719971 0 5200 -20.719971 -20.719971 0.00070974104 -5.4990173e-05 -0.00032357177 0.0025077851 -20.719971 0 5276 -20.719971 -20.719971 -0.00014074537 -0.00017768233 -0.00034125276 9.6698993e-05 -20.719971 0 Loop time of 0.548442 on 1 procs for 262 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7199709183 -20.7199709384 -20.7199709384 Force two-norm initial, final = 0.000343777 5.05791e-07 Force max component initial, final = 0.000283311 4.34392e-07 Final line search alpha, max atom move = 1 4.34392e-07 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44222 | 0.44222 | 0.44222 | 0.0 | 80.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026086 | 0.026086 | 0.026086 | 0.0 | 4.76 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.04 Other | | 0.07985 | | | 14.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5276 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5276 -20.719965 -20.719965 -0.1071987 -0.025738507 -0.04114376 -0.25471383 -20.719965 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5276 -20.719965 -20.719965 -0.1071987 -0.025738507 -0.04114376 -0.25471383 -20.719965 0 5300 -20.719965 -20.719965 -0.0037938076 -0.0038333589 -0.032505796 0.024957732 -20.719965 0 5400 -20.719965 -20.719965 -0.021688353 -0.027585743 -0.010922186 -0.026557131 -20.719965 0 5500 -20.719965 -20.719965 -7.3085605e-05 -1.7995205e-05 -2.3383412e-05 -0.0001778782 -20.719965 0 5600 -20.719965 -20.719965 -3.3267819e-06 -2.365463e-06 -7.5543008e-07 -6.8594528e-06 -20.719965 0 5631 -20.719965 -20.719965 1.0102604e-08 6.1044271e-08 -5.6569652e-08 2.5833194e-08 -20.719965 0 Loop time of 0.529086 on 1 procs for 355 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 = -20.7199646687 -20.7199646771 -20.7199646771 Force two-norm initial, final = 0.000346479 2.1204e-09 Force max component initial, final = 0.000324234 4.74149e-10 Final line search alpha, max atom move = 0.5 2.37074e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45394 | 0.45394 | 0.45394 | 0.0 | 85.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018335 | 0.018335 | 0.018335 | 0.0 | 3.47 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.07 Other | | 0.05634 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5631 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5631 -20.719962 -20.719962 0.012275649 -0.0083200289 0.012660623 0.032486352 -20.719962 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5631 -20.719962 -20.719962 0.012275649 -0.0083200289 0.012660623 0.032486352 -20.719962 0 5700 -20.719962 -20.719962 -0.0014101046 0.001782028 -0.0024413268 -0.003571015 -20.719962 0 5800 -20.719962 -20.719962 1.5078002e-05 6.1075168e-05 8.0757055e-05 -9.6598218e-05 -20.719962 0 5900 -20.719962 -20.719962 6.3576856e-06 8.9780318e-06 8.3375749e-06 1.75745e-06 -20.719962 0 5954 -20.719962 -20.719962 -4.5252738e-07 2.8988569e-06 -8.730088e-07 -3.3834302e-06 -20.719962 0 Loop time of 0.511851 on 1 procs for 323 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 = -20.7199615007 -20.7199615039 -20.7199615039 Force two-norm initial, final = 9.57031e-05 1.21407e-08 Force max component initial, final = 4.13529e-05 4.30688e-09 Final line search alpha, max atom move = 1 4.30688e-09 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43835 | 0.43835 | 0.43835 | 0.0 | 85.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017843 | 0.017843 | 0.017843 | 0.0 | 3.49 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.06 Other | | 0.05525 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5954 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5954 -20.719961 -20.719961 -0.00025332534 0.00025377442 -0.0002804831 -0.00073326733 -20.719961 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5954 -20.719961 -20.719961 -0.00025332534 0.00025377442 -0.0002804831 -0.00073326733 -20.719961 0 6000 -20.719961 -20.719961 -0.00079222676 0.0058748028 0.0018593345 -0.010110818 -20.719961 0 6100 -20.719961 -20.719961 0.00058155203 -0.00050153514 0.00056531141 0.0016808798 -20.719961 0 6200 -20.719961 -20.719961 9.9541987e-05 0.00028904792 0.00010310671 -9.3528666e-05 -20.719961 0 6300 -20.719961 -20.719961 -0.00020652507 -0.00021241994 -0.00012342548 -0.0002837298 -20.719961 0 6393 -20.719961 -20.719961 2.7898635e-06 3.2682322e-06 3.5365914e-06 1.5647669e-06 -20.719961 0 Loop time of 0.647372 on 1 procs for 439 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 = -20.7199614085 -20.7199614116 -20.7199614116 Force two-norm initial, final = 8.33423e-05 7.3573e-09 Force max component initial, final = 2.98709e-05 4.50184e-09 Final line search alpha, max atom move = 1 4.50184e-09 Iterations, force evaluations = 439 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55698 | 0.55698 | 0.55698 | 0.0 | 86.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022642 | 0.022642 | 0.022642 | 0.0 | 3.50 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.07 Other | | 0.06714 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6393 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6393 -20.719964 -20.719964 -0.27662283 -0.0081460385 -0.14611192 -0.67561054 -20.719964 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6393 -20.719964 -20.719964 -0.27662283 -0.0081460385 -0.14611192 -0.67561054 -20.719964 0 6400 -20.719964 -20.719964 0.21165621 0.21260647 0.14206771 0.28029444 -20.719964 0 6500 -20.719964 -20.719964 0.0047822031 0.020065423 -0.00063397871 -0.0050848352 -20.719964 0 6600 -20.719964 -20.719964 0.00021611329 -0.00030801287 0.00062353153 0.0003328212 -20.719964 0 6700 -20.719964 -20.719964 7.6065666e-07 3.7031113e-06 6.1129659e-07 -2.0324379e-06 -20.719964 0 6800 -20.719964 -20.719964 8.4225955e-08 -1.0438379e-07 2.6929163e-07 8.7770018e-08 -20.719964 0 6900 -20.719964 -20.719964 -7.0679115e-09 -9.1517913e-08 6.8412235e-08 1.9019439e-09 -20.719964 0 6960 -20.719964 -20.719964 1.1478398e-07 1.5631781e-07 6.9853286e-08 1.1818085e-07 -20.719964 0 Loop time of 0.922656 on 1 procs for 567 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7199644448 -20.7199644653 -20.7199644653 Force two-norm initial, final = 0.000886009 2.66388e-10 Force max component initial, final = 0.000860007 1.98982e-10 Final line search alpha, max atom move = 1 1.98982e-10 Iterations, force evaluations = 567 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79018 | 0.79018 | 0.79018 | 0.0 | 85.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036728 | 0.036728 | 0.036728 | 0.0 | 3.98 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.06 Other | | 0.09507 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6960 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6960 -20.719963 -20.719963 0.0080215158 -0.0055388423 0.0082809801 0.02132241 -20.719963 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6960 -20.719963 -20.719963 0.0080215158 -0.0055388423 0.0082809801 0.02132241 -20.719963 0 7000 -20.719963 -20.719963 0.0023813567 0.0032462469 -0.0019238634 0.0058216865 -20.719963 0 7100 -20.719963 -20.719963 0.0032997073 0.00048744167 0.0072320337 0.0021796465 -20.719963 0 7184 -20.719963 -20.719963 0.00025762067 0.0013643461 -0.00068140342 8.9919353e-05 -20.719963 0 Loop time of 0.321034 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 = -20.7199625532 -20.719962554 -20.719962554 Force two-norm initial, final = 5.19302e-05 2.00386e-06 Force max component initial, final = 2.71419e-05 1.73672e-06 Final line search alpha, max atom move = 1 1.73672e-06 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2768 | 0.2768 | 0.2768 | 0.0 | 86.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011135 | 0.011135 | 0.011135 | 0.0 | 3.47 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.10 Other | | 0.03273 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7184 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7184 -20.719961 -20.719961 0.0051462958 -0.0020313403 0.0043635785 0.013106649 -20.719961 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7184 -20.719961 -20.719961 0.0051462958 -0.0020313403 0.0043635785 0.013106649 -20.719961 0 7200 -20.719961 -20.719961 0.0037903661 0.0042956567 0.0089296944 -0.0018542528 -20.719961 0 7300 -20.719961 -20.719961 0.00011861332 0.00020804804 -0.00011376875 0.00026156066 -20.719961 0 7400 -20.719961 -20.719961 0.00012236242 2.7380422e-05 0.00033957012 1.3670697e-07 -20.719961 0 7500 -20.719961 -20.719961 2.1991094e-07 2.3244641e-07 3.1822944e-08 3.9546347e-07 -20.719961 0 7555 -20.719961 -20.719961 4.8761853e-09 2.816052e-09 9.6913152e-09 2.1211888e-09 -20.719961 0 Loop time of 0.575204 on 1 procs for 371 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7199614123 -20.7199614131 -20.7199614131 Force two-norm initial, final = 4.55378e-05 5.31183e-11 Force max component initial, final = 1.66838e-05 1.23364e-11 Final line search alpha, max atom move = 1 1.23364e-11 Iterations, force evaluations = 371 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49276 | 0.49276 | 0.49276 | 0.0 | 85.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020487 | 0.020487 | 0.020487 | 0.0 | 3.56 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.07 Other | | 0.06145 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7555 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7555 -20.719961 -20.719961 0.26550144 0.015846852 0.13463861 0.64601885 -20.719961 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7555 -20.719961 -20.719961 0.26550144 0.015846852 0.13463861 0.64601885 -20.719961 0 7600 -20.719961 -20.719961 -0.080988174 -0.023709247 -0.12335064 -0.095904634 -20.719961 0 7700 -20.719961 -20.719961 0.0003279479 0.00040440567 0.0002410512 0.00033838684 -20.719961 0 7800 -20.719961 -20.719961 -3.5419831e-06 -8.197968e-07 -3.4854332e-06 -6.3207193e-06 -20.719961 0 7891 -20.719961 -20.719961 -2.5066683e-08 -4.8170973e-07 -2.7574247e-07 6.8225215e-07 -20.719961 0 Loop time of 0.8279 on 1 procs for 336 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7199610576 -20.7199610727 -20.7199610727 Force two-norm initial, final = 0.000843418 1.21909e-09 Force max component initial, final = 0.000822337 8.68459e-10 Final line search alpha, max atom move = 1 8.68459e-10 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72253 | 0.72253 | 0.72253 | 0.0 | 87.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018994 | 0.018994 | 0.018994 | 0.0 | 2.29 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.04 Other | | 0.08594 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7891 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7891 -20.719962 -20.719962 -0.0014309355 0.00093860506 -0.0014675764 -0.0037638351 -20.719962 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7891 -20.719962 -20.719962 -0.0014309355 0.00093860506 -0.0014675764 -0.0037638351 -20.719962 0 7900 -20.719962 -20.719962 -0.010204148 -0.013467547 -0.0097935669 -0.0073513313 -20.719962 0 8000 -20.719962 -20.719962 -5.6334703e-05 -3.5092427e-05 0.00012356985 -0.00025748153 -20.719962 0 8100 -20.719962 -20.719962 -0.00017694636 -0.00044502647 -0.00017051937 8.4706757e-05 -20.719962 0 8200 -20.719962 -20.719962 2.0314103e-05 2.0957679e-05 6.5551422e-06 3.3429489e-05 -20.719962 0 8251 -20.719962 -20.719962 -1.5214973e-05 -1.8161388e-05 -1.3582647e-05 -1.3900883e-05 -20.719962 0 Loop time of 0.529797 on 1 procs for 360 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 = -20.7199615032 -20.7199615039 -20.7199615039 Force two-norm initial, final = 4.20174e-05 3.42421e-08 Force max component initial, final = 1.52515e-05 2.31182e-08 Final line search alpha, max atom move = 1 2.31182e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45547 | 0.45547 | 0.45547 | 0.0 | 85.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018762 | 0.018762 | 0.018762 | 0.0 | 3.54 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.07 Other | | 0.05508 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8251 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8251 -20.719961 -20.719961 0.0010939311 -0.00075724531 0.0011270425 0.0029119962 -20.719961 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8251 -20.719961 -20.719961 0.0010939311 -0.00075724531 0.0011270425 0.0029119962 -20.719961 0 8300 -20.719961 -20.719961 -0.00013008965 0.00073642599 -0.0010756274 -5.1067574e-05 -20.719961 0 8337 -20.719961 -20.719961 -6.2699394e-06 -1.785408e-07 1.4136186e-05 -3.2767464e-05 -20.719961 0 Loop time of 0.12663 on 1 procs for 86 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 = -20.7199611918 -20.719961192 -20.719961192 Force two-norm initial, final = 2.12539e-05 6.24875e-08 Force max component initial, final = 7.76023e-06 4.17108e-08 Final line search alpha, max atom move = 0.5 2.08554e-08 Iterations, force evaluations = 86 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10893 | 0.10893 | 0.10893 | 0.0 | 86.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044405 | 0.0044405 | 0.0044405 | 0.0 | 3.51 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.04 Modify | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.06 Other | | 0.01313 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8337 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8337 -20.719961 -20.719961 0.0003198481 -0.00020359044 0.00034600958 0.00081712517 -20.719961 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8337 -20.719961 -20.719961 0.0003198481 -0.00020359044 0.00034600958 0.00081712517 -20.719961 0 8400 -20.719961 -20.719961 -0.00033386742 -0.00038306594 -0.00031619741 -0.00030233891 -20.719961 0 8500 -20.719961 -20.719961 1.7212834e-06 1.5080263e-06 3.9774096e-06 -3.215857e-07 -20.719961 0 8569 -20.719961 -20.719961 3.3240362e-09 1.524977e-09 3.6560429e-09 4.7910886e-09 -20.719961 0 Loop time of 0.475765 on 1 procs for 232 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.7199610725 -20.7199610727 -20.7199610727 Force two-norm initial, final = 2.08571e-05 8.09507e-12 Force max component initial, final = 7.4797e-06 6.09873e-12 Final line search alpha, max atom move = 1 6.09873e-12 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38193 | 0.38193 | 0.38193 | 0.0 | 80.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025613 | 0.025613 | 0.025613 | 0.0 | 5.38 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.05 Other | | 0.06791 | | | 14.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8569 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8569 -20.719961 -20.719961 -0.00045690522 0.00033225937 -0.00047687161 -0.0012261034 -20.719961 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8569 -20.719961 -20.719961 -0.00045690522 0.00033225937 -0.00047687161 -0.0012261034 -20.719961 0 8600 -20.719961 -20.719961 0.00015911354 -3.4884456e-05 -0.00013477456 0.00064699963 -20.719961 0 8700 -20.719961 -20.719961 -0.0001405128 -0.00019467323 -0.00015471311 -7.2152046e-05 -20.719961 0 8800 -20.719961 -20.719961 4.3839093e-08 1.7411167e-06 1.1885522e-06 -2.7981516e-06 -20.719961 0 8826 -20.719961 -20.719961 -3.8722774e-08 -1.8558569e-07 -5.4954869e-08 1.2437224e-07 -20.719961 0 Loop time of 0.398241 on 1 procs for 257 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 = -20.7199611457 -20.7199611459 -20.7199611459 Force two-norm initial, final = 2.09119e-05 2.95786e-10 Force max component initial, final = 7.60246e-06 2.36238e-10 Final line search alpha, max atom move = 1 2.36238e-10 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34141 | 0.34141 | 0.34141 | 0.0 | 85.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013958 | 0.013958 | 0.013958 | 0.0 | 3.50 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.07 Other | | 0.04254 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8826 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8826 -20.719961 -20.719961 0.0003268381 -0.00023369946 0.00034012611 0.00087408765 -20.719961 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8826 -20.719961 -20.719961 0.0003268381 -0.00023369946 0.00034012611 0.00087408765 -20.719961 0 8900 -20.719961 -20.719961 -0.00082184361 -0.00054592516 -0.00056459356 -0.0013550121 -20.719961 0 9000 -20.719961 -20.719961 0.00011444705 0.00022765363 0.00017373297 -5.8045462e-05 -20.719961 0 9100 -20.719961 -20.719961 5.7468203e-06 -3.1160316e-06 3.6711344e-06 1.6685358e-05 -20.719961 0 9152 -20.719961 -20.719961 -1.7237575e-05 -2.9156245e-05 -2.3729185e-05 1.172704e-06 -20.719961 0 Loop time of 0.499027 on 1 procs for 326 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 = -20.7199610852 -20.7199610852 -20.7199610852 Force two-norm initial, final = 1.04955e-05 5.06967e-08 Force max component initial, final = 3.83488e-06 3.71139e-08 Final line search alpha, max atom move = 1 3.71139e-08 Iterations, force evaluations = 326 651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42757 | 0.42757 | 0.42757 | 0.0 | 85.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01773 | 0.01773 | 0.01773 | 0.0 | 3.55 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.07 Other | | 0.05332 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9152 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9152 -20.719961 -20.719961 0.0001138822 -0.00012875219 0.00011426404 0.00035613475 -20.719961 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9152 -20.719961 -20.719961 0.0001138822 -0.00012875219 0.00011426404 0.00035613475 -20.719961 0 9200 -20.719961 -20.719961 0.0024850518 -4.902256e-05 0.0083874675 -0.00088328947 -20.719961 0 9246 -20.719961 -20.719961 -2.3952169e-06 -1.899201e-06 -3.7059081e-06 -1.5805415e-06 -20.719961 0 Loop time of 0.139195 on 1 procs for 94 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 = -20.7199610726 -20.7199610727 -20.7199610727 Force two-norm initial, final = 1.04294e-05 7.63709e-09 Force max component initial, final = 3.76802e-06 4.71737e-09 Final line search alpha, max atom move = 0.5 2.35869e-09 Iterations, force evaluations = 94 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11975 | 0.11975 | 0.11975 | 0.0 | 86.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049114 | 0.0049114 | 0.0049114 | 0.0 | 3.53 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.07 Other | | 0.01443 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9246 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9246 -20.719961 -20.719961 -6.703223e-05 3.2422335e-05 -6.7899945e-05 -0.00016561908 -20.719961 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9246 -20.719961 -20.719961 -6.703223e-05 3.2422335e-05 -6.7899945e-05 -0.00016561908 -20.719961 0 9300 -20.719961 -20.719961 0.0015782913 0.0058901595 0.0020951234 -0.003250409 -20.719961 0 9400 -20.719961 -20.719961 -1.0297307e-05 -3.3951248e-05 -3.0776765e-05 3.3836094e-05 -20.719961 0 9500 -20.719961 -20.719961 7.3504956e-06 4.560764e-06 2.3196919e-05 -5.706196e-06 -20.719961 0 9564 -20.719961 -20.719961 -6.8895205e-06 -5.7899904e-06 -9.8724457e-06 -5.0061255e-06 -20.719961 0 Loop time of 0.479487 on 1 procs for 318 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 = -20.7199611082 -20.7199611083 -20.7199611083 Force two-norm initial, final = 1.04186e-05 1.64404e-08 Force max component initial, final = 3.71325e-06 1.2567e-08 Final line search alpha, max atom move = 1 1.2567e-08 Iterations, force evaluations = 318 635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4112 | 0.4112 | 0.4112 | 0.0 | 85.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01724 | 0.01724 | 0.01724 | 0.0 | 3.60 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.07 Other | | 0.05066 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9564 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9564 -20.719961 -20.719961 5.0034486e-05 -3.9796856e-05 4.7660223e-05 0.00014224009 -20.719961 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9564 -20.719961 -20.719961 5.0034486e-05 -3.9796856e-05 4.7660223e-05 0.00014224009 -20.719961 0 9600 -20.719961 -20.719961 0.00016733675 0.00016658422 0.0001953608 0.00014006523 -20.719961 0 9700 -20.719961 -20.719961 1.0017942e-05 2.4602787e-05 3.10809e-07 5.1402316e-06 -20.719961 0 9800 -20.719961 -20.719961 2.0589809e-06 3.7934629e-06 -3.9926022e-06 6.3760819e-06 -20.719961 0 9900 -20.719961 -20.719961 1.5651995e-08 3.5717622e-08 4.0451815e-09 7.1931814e-09 -20.719961 0 9932 -20.719961 -20.719961 -1.1265823e-09 -1.8577668e-10 -5.2928006e-10 -2.6646901e-09 -20.719961 0 Loop time of 0.578742 on 1 procs for 368 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 = -20.7199610844 -20.7199610845 -20.7199610845 Force two-norm initial, final = 5.21268e-06 2.44154e-11 Force max component initial, final = 1.86474e-06 5.54725e-12 Final line search alpha, max atom move = 0.5 2.77362e-12 Iterations, force evaluations = 368 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49503 | 0.49503 | 0.49503 | 0.0 | 85.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02052 | 0.02052 | 0.02052 | 0.0 | 3.55 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.07 Other | | 0.06269 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9932 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9932 -20.719961 -20.719961 7.9836785e-06 -5.2768396e-07 6.9853306e-06 1.7493389e-05 -20.719961 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9932 -20.719961 -20.719961 7.9836785e-06 -5.2768396e-07 6.9853306e-06 1.7493389e-05 -20.719961 0 9963 -20.719961 -20.719961 -0.00026103497 -0.00020851137 -0.00026388682 -0.00031070672 -20.719961 0 Loop time of 0.0416062 on 1 procs for 31 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 = -20.7199610727 -20.7199610727 -20.7199610727 Force two-norm initial, final = 5.20849e-06 6.48894e-07 Force max component initial, final = 1.85886e-06 3.95509e-07 Final line search alpha, max atom move = 1 3.95509e-07 Iterations, force evaluations = 31 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036193 | 0.036193 | 0.036193 | 0.0 | 86.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014343 | 0.0014343 | 0.0014343 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.08 Other | | 0.003945 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9963 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9963 -20.719961 -20.719961 -0.00030198394 -0.00017556376 -0.00030744129 -0.00042294678 -20.719961 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9963 -20.719961 -20.719961 -0.00030198394 -0.00017556376 -0.00030744129 -0.00042294678 -20.719961 0 10000 -20.719961 -20.719961 0.00022178951 2.5302067e-05 7.3911246e-05 0.00056615521 -20.719961 0 10100 -20.719961 -20.719961 0.00032015058 -0.00017368138 0.00050312975 0.00063100338 -20.719961 0 10200 -20.719961 -20.719961 0.00025301888 0.0002712873 0.000218499 0.00026927033 -20.719961 0 10300 -20.719961 -20.719961 3.3180153e-05 2.8997562e-05 3.2215853e-05 3.8327045e-05 -20.719961 0 10318 -20.719961 -20.719961 -9.0941636e-09 -1.6038294e-06 1.873436e-06 -2.9688909e-07 -20.719961 0 Loop time of 0.611295 on 1 procs for 355 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20.7199610729 -20.7199610729 -20.7199610729 Force two-norm initial, final = 5.25849e-06 3.524e-08 Force max component initial, final = 1.87387e-06 6.74943e-09 Final line search alpha, max atom move = 0.5 3.37471e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5342 | 0.5342 | 0.5342 | 0.0 | 87.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019153 | 0.019153 | 0.019153 | 0.0 | 3.13 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.06 Other | | 0.05745 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54449 ave 54449 max 54449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54449 Ave neighs/atom = 469.388 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:19 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 ***********************************************************